@article {Sagiv2018,
	title = {Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3, (H2CO3)2, H2CO3-H2O and isotopologues},
	journal = {Chemical Physics},
	year = {2018},
	doi = {10.1016/j.chemphys.2017.12.015},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85039866160\&doi=10.1016\%2fj.chemphys.2017.12.015\&partnerID=40\&md5=7a45efdff5872e5f012318e5247a4891},
	author = {Sagiv, L. and Hirshberg, B. and Gerber, R. B.}
}
@article {Hirshberg20182512,
	title = {Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics},
	journal = {Molecular Physics},
	volume = {116},
	number = {19-20},
	year = {2018},
	pages = {2512-2523},
	doi = {10.1080/00268976.2018.1464675},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85046474665\&doi=10.1080\%2f00268976.2018.1464675\&partnerID=40\&md5=2b50e328ab6021ac7d5abc297b370595},
	author = {Hirshberg, B. and Gerber, R. B. and Krylov, A.I.}
}
@article {Hirshberg201817961,
	title = {N2O5 at water surfaces: Binding forces, charge separation, energy accommodation and atmospheric implications},
	journal = {Physical Chemistry Chemical Physics},
	volume = {20},
	number = {26},
	year = {2018},
	pages = {17961-17976},
	doi = {10.1039/c8cp03022g},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049586085\&doi=10.1039\%2fc8cp03022g\&partnerID=40\&md5=ab064a0cef2bd75a68ef412bbb479df6},
	author = {Hirshberg, B. and Rossich Molina, E. and G{\"o}tz, A.W. and Hammerich, A.D. and Nathanson, G.M. and Bertram, T.H. and Johnson, M.A. and Gerber, R. B.}
}
@article {21774,
	title = {Molecular Dynamics of Photoinduced Reactions of Acrylic Acid: Products, Mechanisms, and Comparison with Experiment},
	journal = {Journal of Physical Chemistry Letters},
	volume = {9},
	year = {2018},
	note = {Times Cited: 0},
	month = {Feb 1},
	pages = {527-533},
	isbn = {1948-7185},
	author = {Shemesh, Dorit and Gerber, R. Benny}
}
@article {21778,
	title = {Concerted transfer of multiple protons in acid-ater clusters: (HCl)(H2O) (2) and (HF)(H2O) (4)},
	journal = {Physical Chemistry Chemical Physics},
	volume = {19},
	year = {2017},
	note = {Times Cited: 01463-9084},
	month = {Aug 21},
	pages = {20641-20646},
	isbn = {1463-9076},
	author = {Zakai, I. and Varner, M. E. and Gerber, R. B.}
}
@article {21776,
	title = {Nanoparticles grown from methanesulfonic acid and methylamine: microscopic structures and formation mechanism},
	journal = {Physical Chemistry Chemical Physics},
	volume = {19},
	year = {2017},
	note = {Times Cited: 01463-9084},
	month = {Dec 21},
	pages = {31949-31957},
	isbn = {1463-9076},
	author = {Xu, Jing and Finlayson-Pitts, Barbara J. and Gerber, R. Benny}
}
@article {21777,
	title = {Proton Transfer in Mixed Clusters of Methanesulfonic Acid, Methylamine, and Oxalic Acid: Implications for Atmospheric Particle Formation},
	journal = {Journal of Physical Chemistry A},
	volume = {121},
	year = {2017},
	note = {Times Cited: 77},
	month = {Mar 30},
	pages = {2377-2385},
	isbn = {1089-5639},
	author = {Xu, Jing and Finlayson-Pitts, Barbara J. and Gerber, R. Benny}
}
@article {21769,
	title = {Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications},
	journal = {Journal of Chemical Theory and Computation},
	volume = {13},
	year = {2017},
	note = {Times Cited: 1Hirshberg, Barak/J-4518-2016Hirshberg, Barak/0000-0002-0014-515X11549-9626},
	month = {Mar},
	pages = {982-991},
	isbn = {1549-9618},
	url = {https://pubs.acs.org/doi/10.1021/acs.jctc.6b01129},
	author = {Barak Hirshberg and Sagiv, Lior and Gerber, R. Benny}
}
@article {21773,
	title = {A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy},
	journal = {Journal of Physical Chemistry A},
	volume = {121},
	year = {2017},
	note = {Times Cited: 11},
	month = {Dec 7},
	pages = {9401-9408},
	isbn = {1089-5639},
	author = {Roy, Tapta Kanchan and Nagornova, Natalia S. and Boyarkin, Oleg V. and Gerber, R. Benny}
}
@article {21772,
	title = {DMAP-assisted sulfonylation as an efficient step for the methylation of primary amine motifs on solid support},
	journal = {Beilstein Journal of Organic Chemistry},
	volume = {13},
	year = {2017},
	note = {Times Cited: 0},
	month = {May 3},
	pages = {806-816},
	isbn = {1860-5397},
	author = {Naoum, Johnny N. and Chandra, Koushik and Shemesh, Dorit and Gerber, R. Benny and Gilon, Chaim and Hurevich, Mattan}
}
@inbook {21768,
	title = {Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems},
	booktitle = {Advances in Quantum Chemistry: Ratner Volume},
	series = {Advances in Quantum Chemistry},
	volume = {75},
	year = {2017},
	note = {Times Cited: 0Hirshberg, Barak/0000-0002-0014-515X0065-3276},
	pages = {1-26},
	isbn = {978-0-12-812889-3; 978-0-12-812888-6},
	author = {Barak Hirshberg and Gerber, R. Benny},
	editor = {Sabin, J. R. and Brandas, E. J.}
}
@article {21767,
	title = {New particle formation and growth from methanesulfonic acid, trimethylamine and water},
	journal = {Physical Chemistry Chemical Physics},
	volume = {19},
	year = {2017},
	note = {Times Cited: 01463-9084},
	month = {Feb 14},
	pages = {4893-4893},
	isbn = {1463-9076},
	author = {Chen, Haihan and Ezell, Michael J. and Arquero, Kristine D. and Varner, Mychel E. and Dawson, Matthew L. and Gerber, R. Benny and Finlayson-Pitts, Barbara J.}
}
@article {21766,
	title = {Particle formation and growth from oxalic acid, methanesulfonic acid, trimethylamine and water: a combined experimental and theoretical study},
	journal = {Physical Chemistry Chemical Physics},
	volume = {19},
	year = {2017},
	note = {Times Cited: 111463-9084},
	month = {Nov 7},
	pages = {28286-28301},
	isbn = {1463-9076},
	author = {Arquero, Kristine D. and Xu, Jing and Gerber, R. Benny and Finlayson-Pitts, Barbara J.}
}
@article {21764,
	title = {Photochemistry of Thin Solid Films of the Neonicotinoid Imidacloprid on Surfaces},
	journal = {Environmental Science \& Technology},
	volume = {51},
	year = {2017},
	note = {Times Cited: 441520-5851},
	month = {Mar 7},
	pages = {2660-2668},
	isbn = {0013-936X},
	author = {Aregahegn, Kifle Z. and Shemesh, Dorit and Gerber, R. Benny and Finlayson-Pitts, Barbara J.}
}
@article {21765,
	title = {The Role of Oxalic Acid in New Particle Formation from Methanesulfonic Acid, Methylamine, and Water},
	journal = {Environmental Science \& Technology},
	volume = {51},
	year = {2017},
	note = {Times Cited: 661520-5851},
	month = {Feb 21},
	pages = {2124-2130},
	isbn = {0013-936X},
	author = {Arquero, Kristine D. and Gerber, R. Benny and Finlayson-Pitts, Barbara J.}
}
@article {21770,
	title = {Trapping and Structural Characterization of the XNO2 center dot NO3- (X = CI, Br, I) Exit Channel Complexes in the Water-Mediated X- + N2O5 Reactions with Cryogenic Vibrational Spectroscopy},
	journal = {Journal of Physical Chemistry Letters},
	volume = {8},
	year = {2017},
	note = {Times Cited: 0Hirshberg, Barak/J-4518-2016Hirshberg, Barak/0000-0002-0014-515X},
	month = {Oct 5},
	pages = {4710-4715},
	isbn = {1948-7185},
	author = {Kelleher, Patrick J. and Menges, Fabian S. and DePalma, Joseph W. and Denton, Joanna K. and Johnson, Mark A. and Weddle, Gary H. and Barak Hirshberg and Gerber, R. Benny}
}
@article {21775,
	title = {Photochemical Reactions of Cyclohexanone: Mechanisms and Dynamics},
	journal = {Journal of Physical Chemistry A},
	volume = {120},
	year = {2016},
	note = {Times Cited: 2Nizkorodov, Sergey/I-4120-2014Nizkorodov, Sergey/0000-0003-0891-00522},
	month = {Sep 15},
	pages = {7112-7120},
	isbn = {1089-5639},
	url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b06184},
	author = {Shemesh, Dorit and Nizkorodov, Sergey A. and Gerber, R. Benny}
}
@article {21771,
	title = {Deprotonation of formic acid in collisions with a liquid water surface studied by molecular dynamics and metadynamics simulations},
	journal = {Physical Chemistry Chemical Physics},
	volume = {18},
	year = {2016},
	note = {Times Cited: 2Murdachaew, Garold/0000-0001-6958-676521463-9084},
	month = {Nov 21},
	pages = {29756-29770},
	isbn = {1463-9076},
	url = {http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp06071d$\#$!divAbstract},
	author = {Murdachaew, Garold and Nathanson, Gilbert M. and Gerber, R. Benny and Halonen, Lauri}
}
@article {Hirshberg20162905,
	title = {Formation of Carbonic Acid in Impact of CO2 on Ice and Water},
	journal = {Journal of Physical Chemistry Letters},
	volume = {7},
	year = {2016},
	note = {cited By 1},
	pages = {2905-2909},
	doi = {10.1021/acs.jpclett.6b01109},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84982860670\&doi=10.1021\%2facs.jpclett.6b01109\&partnerID=40\&md5=ff0f3d4fff9c7a1980274e80478a340f},
	author = {Hirshberg, B. and Gerber, R. B.}
}
@article {Knaanie20163380,
	title = {Infrared Spectrum of Toluene: Comparison of Anharmonic Isolated-Molecule Calculations and Experiments in Liquid Phase and in a Ne Matrix},
	journal = {Journal of Physical Chemistry A},
	volume = {120},
	year = {2016},
	note = {cited By 1},
	pages = {3380-3389},
	doi = {10.1021/acs.jpca.6b01604},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84971225594\&doi=10.1021\%2facs.jpca.6b01604\&partnerID=40\&md5=cf0a39711af40e893144ca5eae392d02},
	author = {Knaanie, R. and {\v S}ebek, J. and Tsuge, M. and Myllys, N. and Khriachtchev, L. and R{\"a}s{\"a}nen, M. and Albee, B. and Potma, E. O. and Gerber, R. B.}
}
@article {Cohen20163372,
	title = {A Noble-Gas Hydride in a Nitrogen Medium: Structure, Spectroscopy, and Intermolecular Vibrations of HXeBr@(N2)22},
	journal = {Journal of Physical Chemistry A},
	volume = {120},
	year = {2016},
	note = {cited By 0},
	pages = {3372-3379},
	doi = {10.1021/acs.jpca.6b01476},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84971367747\&doi=10.1021\%2facs.jpca.6b01476\&partnerID=40\&md5=e83288339ee2d2e493302e3e24207c55},
	author = {A. Cohen and Gerber, R. B.}
}
@article {Shemesh20167112,
	title = {Photochemical Reactions of Cyclohexanone: Mechanisms and Dynamics},
	journal = {Journal of Physical Chemistry A},
	volume = {120},
	year = {2016},
	note = {cited By 0},
	pages = {7112-7120},
	doi = {10.1021/acs.jpca.6b06184},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84987910785\&doi=10.1021\%2facs.jpca.6b06184\&partnerID=40\&md5=2695382b48eb2d4d6cefb772f9553410},
	author = {Shemesh, D. and Nizkorodov, S. A. and Gerber, R. B.}
}
@article {Chen20161526,
	title = {Reactions of Methanesulfonic Acid with Amines and Ammonia as a Source of New Particles in Air},
	journal = {Journal of Physical Chemistry B},
	volume = {120},
	year = {2016},
	note = {cited By 3},
	pages = {1526-1536},
	doi = {10.1021/acs.jpcb.5b07433},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84960158606\&doi=10.1021\%2facs.jpcb.5b07433\&partnerID=40\&md5=aa3b10d1655054952c690532f02ffb9f},
	author = {Chen, H. and Varner, M. E. and Gerber, R. B. and Finlayson-Pitts, B. J.}
}
@article { ISI:000369482100028,
	title = {First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {18},
	year = {2016},
	month = {JAN 21},
	pages = {1607-1614},
	abstract = {First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data. Using hybrid HF/MP2 potentials, the Vibrational Self-Consistent Field with Second-Order Perturbation Correction (VSCF-PT2) algorithm is used to compute the spectra without any ad hoc scaling or fitting. All of the vibrational modes (135 for the largest system) are treated quantum mechanically and anharmonically using full pair-wise coupling potentials to represent the interaction between different modes. In the hybrid potential scheme the MP2 method is used for the harmonic part of the potential and a modified HF method is used for the anharmonic part. The overall agreement between computed spectra and experiment is very good and reveals different signatures for different conformers. This study shows that first-principles spectroscopic calculations of good accuracy are possible for dipeptides hence it opens possibilities for determination of dipeptide conformer structures by comparison of spectroscopic calculations with experiment.},
	issn = {1463-9076},
	doi = {10.1039/c5cp05979h},
	author = {Roy, Tapta Kanchan and Sharma, Rahul and R Benny Gerber}
}
@article { ISI:000376417300048,
	title = {Infrared Spectrum of Toluene: Comparison of Anharmonic Isolated-Molecule Calculations and Experiments in Liquid Phase and in a Ne Matrix},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {120},
	year = {2016},
	month = {MAY 19},
	pages = {3380-3389},
	abstract = {First-principles anharmonic calculations are carried out for the CH stretching vibrations of isolated toluene and compared with the experimental infrared spectra of isotopologues of toluene in a Ne matrix at 3 K and of liquid toluene at room temperature. The calculations use the vibrational self-consistent field method and the B3LYP potential surface. In general, good agreement is found between the calculations and experiments. However, the spectrum of toluene in a Ne matrix is more complicated than that predicted theoretically. This distinction is discussed in terms of matrix-site and resonance effects. Interestingly, the strongest peak in the CH stretching spectrum has similar widths in the liquid phase and in a Ne matrix, despite the very different temperatures. Implications of this observation to the broadening mechanism are discussed. Finally, our results show that the B3LYP potential offers a good description of the anharmonic CH stretching band in toluene, but a proper description of matrix-site and resonance effects remains a challenge.},
	issn = {1089-5639},
	doi = {10.1021/acs.jpca.6b01604},
	author = {Knaanie, Roie and Sebek, Jiri and Tsuge, Masashi and Myyllys, Nanna and Khriachtchev, Leonid and Rasanen, Markku and Albee, Brian and Potma, Eric O. and R Benny Gerber}
}
@article { ISI:000376417300047,
	title = {A Noble-Gas Hydride in a Nitrogen Medium: Structure, Spectroscopy, and Intermolecular Vibrations of HXeBr@(N-2)(22)},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {120},
	year = {2016},
	month = {MAY 19},
	pages = {3372-3379},
	abstract = {Noble-gas hydrides have been extensively studied in noble gas matrices. However, little is known on their stability and properties in molecular hosts. Here, HXeBr in the N-2 environment is modeled at the B3LYP-D level of theory in a complete single shell of 22 N-2 molecules. The system is compared to similar models of HXeBr in CO2 and Xe clusters. The optimized structure of (HXeBr)@(N-2)(22) is of low symmetry and is highly anisotropic. None of the N-2 molecules are freely rotating, and the host molecules are not symmetrically positioned with respect to the HXeBr axis. The axes of the N-2 molecules are nonuniformly distributed. The computed anharmonic H-Xe stretching frequency of HXeBr in the N-2 cluster is in good accord with the experimental value. The soft mode frequencies of the cluster including both intermolecular vibrations and librations, have a broad distribution that ranges from 8.7 to 107 cm(-1). It is expected that these findings and specifically, the single-shell model, may shed light also on the local structure and vibrations of other impurities in a molecular media.},
	issn = {1089-5639},
	doi = {10.1021/acs.jpca.6b01476},
	author = {Cohen, Arik and Gerber, Robert Benny}
}
@article { ISI:000371562700016,
	title = {Reactions of Methanesulfonic Acid with Amines and Ammonia as a Source of New Particles in Air},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
	volume = {120},
	year = {2016},
	month = {MAR 3},
	pages = {1526-1536},
	abstract = {New particle formation (NPF) from gaseous precursors as a significant source of aerosol needs to be better understood to accurately predict the impacts on visibility, climate change, and human health. While ternary nucleation of sulfuric acid, amines/NH3, and water is recognized as a significant driver for NPF, increasing evidence suggests a contribution from methanesulfonic acid (MSA) and amines under certain conditions. Here we report the formation of particles 2.5-10 nm in diameter from the reactions of MSA with methylamine (MA), dimethylamine (DMA), and NH3 at reaction times of 2.3-7.8 s in a flow reactor and compare these particles with those previously reported to be formed from reaction with trimethylamine (TMA). The effects of water vapor and concentrations of gaseous precursors on the particle number concentration and particle size were studied. The presence of water significantly enhances particle formation and growth. Under similar experimental conditions, particle number concentrations decrease in the order MA >> TMA approximate to DMA >> NH3, where NH3 is 2-3 orders of magnitude less efficient than DMA. Quantum chemical calculations of likely intermediate clusters were carried out to provide insights into the role of water and the different capacities of amines/NH3 in particle formation. Both gas-phase basicity and hydrogen-bonding capacity of amines/NH3 contribute to the potential for particles to form and grow. Our results indicate that, although amines typically have concentrations 1-3 orders of magnitude lower than that of NH3 in the atmosphere, they still play an important role in driving NPF.},
	issn = {1520-6106},
	doi = {10.1021/acs.jpcb.sb07433},
	author = {Chen, Haihan and Varner, Mychel E. and R Benny Gerber and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000376138000033,
	title = {Temperature and collision energy effects on dissociation of hydrochloric acid on water surfaces},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {18},
	year = {2016},
	month = {MAY 21},
	pages = {13432-13442},
	abstract = {Collisions of HCl at the air-water interface modelled by a 72 molecule water slab are studied for a range of various impact energies and temperatures using ab initio molecular dynamics with density functional theory. A range of short-timescale events can follow the collision, from direct scattering to nondissociative trapping on the surface. In most cases, HCl dissociation occurs within a few picoseconds, followed by the formation of a solvent-separated ion pair, or rarely, the reformation of HCl. With increasing impact energy and/or system temperature, dissociation occurs more rapidly, with Cl tending to diffuse deeper into the slab. At temperatures corresponding to the frozen water regime, dissociation is seen only once out of the five thermal collisions, but with the addition of a total of 4kT or more of kinetic energy to HCl, it occurs in all our trajectories within a few ps.},
	issn = {1463-9076},
	doi = {10.1039/c6cp00597g},
	author = {Partanen, Lauri and Murdachaew, Garold and R Benny Gerber and Halonen, Lauri}
}
@article { ISI:000374786300033,
	title = {Dynamics and spectroscopy of CH2OO excited electronic states},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {18},
	year = {2016},
	month = {APR 28},
	pages = {10941-10946},
	abstract = {The excited states of the Criegee intermediate CH2OO are studied in molecular dynamics simulations using directly potentials from multi-reference perturbation theory (MR-PT2). The photoexcitation of the species is simulated, and trajectories are propagated in time on the excited state. Some of the photoexcitation events lead to direct fragmentation of the molecule, but other trajectories describe at least several vibrations in the excited state, that may terminate by relaxation to the ground electronic state. Limits on the role of non-adiabatic contributions to the process are estimated by two different simulations, one that forces surface-hopping at potential crossings, and another that ignores surface hopping altogether. The effect of non-adiabatic transitions is found to be small. Spectroscopic implications and consequences for the interpretation of experimental results are discussed.},
	issn = {1463-9076},
	doi = {10.1039/c6cp00807k},
	author = {Kalinowski, Jaroslaw and Foreman, Elizabeth S. and Kapnas, Kara M. and Murray, Craig and Rasanen, Markku and R Benny Gerber}
}
@article { ISI:000349806300026,
	title = {Computational Studies of Atmospherically-Relevant Chemical Reactions in Water Clusters and on Liquid Water and Ice Surfaces},
	journal = {ACCOUNTS OF CHEMICAL RESEARCH},
	volume = {48},
	year = {2015},
	month = {FEB},
	pages = {399-406},
	abstract = {Reactions on water and ice surfaces and in other aqueous media are ubiquitous in the atmosphere, but the microscopic mechanisms of most of these processes are as yet unknown. This Account examines recent progress in atomistic simulations of such reactions and the insights provided into mechanisms and interpretation of experiments. Illustrative examples are discussed. The main computational approaches employed are classical trajectory simulations using interaction potentials derived from quantum chemical methods. This comprises both ab initio molecular dynamics (AIMD) and semiempirical molecular dynamics (SEMD), the latter referring to semiempirical quantum chemical methods. Presented examples are as follows: (i) Reaction of the (NO+)(NO3-) ion pair with a water cluster to produce the atmospherically important HONO and HNO3. The simulations show that a cluster with four water molecules describes the reaction. This provides a hydrogen-bonding network supporting the transition state. The reaction is triggered by thermal structural fluctuations, and ultrafast changes in atomic partial charges play a key role. This is an example where a reaction in a small cluster can provide a model for a corresponding bulk process. The results support the proposed mechanism for production of HONO by hydrolysis of NO2 (N2O4). (ii) The reactions of gaseous HCl with N2O4 and N2O5 on liquid water surfaces. Ionization of HCl at the water/air interface is followed by nucleophilic attack of Cl on N2O4 or N2O5. Both reactions proceed by an SN2 mechanism. The products are ClNO and ClNO2, precursors of atmospheric atomic chlorine. Because this mechanism cannot result from a cluster too small for HCl ionization, an extended water film model was simulated. The results explain ClNO formation experiments. Predicted ClNO2 formation is less efficient. (iii) Ionization of acids at ice surfaces. No ionization is found on ideal crystalline surfaces, but the process is efficient on isolated defects where it involves formation of H3O+-acid anion contact ion pairs. This behavior is found in simulations of a model of the ice quasi-liquid layer corresponding to large defect concentrations in crystalline ice. The results are in accord with experiments. (iv) Ionization of acids on wet quartz. A monolayer of water on hydroxylated silica is ordered even at room temperature, but the surface lattice constant differs significantly from that of crystalline ice. The ionization processes of HCl and H2SO4 are of high yield and occur in a few picoseconds. The results are in accord with experimental spectroscopy. (v) Photochemical reactions on water and ice. These simulations require excited state quantum chemical methods. The electronic absorption spectrum of methyl hydroperoxide adsorbed on a large ice cluster is strongly blue-shifted relative to the isolated molecule. The measured and calculated adsorption band low-frequency tails are in agreement. A simple model of photodynamics assumes prompt electronic relaxation of the excited peroxide due to the ice surface. SEMD simulations support this, with the important finding that the photochemistry takes place mainly on the ground state. In conclusion, dynamics simulations using quantum chemical potentials are a useful tool in atmospheric chemistry of water media, capable of comparison with experiment.},
	issn = {0001-4842},
	doi = {10.1021/ar500431g},
	author = {R Benny Gerber and Varner, Mychel E. and Hammerich, Audrey D. and Riikonen, Sampsa and Murdachaew, Garold and Shemesh, Dorit and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000365954700051,
	title = {High resolution absolute absorption cross sections of the (B)over-tilde(1)A {\textquoteleft}-(X)over-tilde(1)A {\textquoteleft} transition of the CH2OO biradical},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {17},
	year = {2015},
	pages = {32539-32546},
	abstract = {Carbonyl oxides, or Criegee intermediates, are formed from the gas phase ozonolysis of alkenes and play a pivotal role in night-time and urban area atmospheric chemistry. Significant discrepancies exist among measurements of the strong (B) over tilde (1)A{\textquoteright}-(X) over tilde (1)A{\textquoteright} electronic transition of the simplest Criegee intermediate, CH2OO in the visible/near-UV. We report room temperature spectra of the (B) over tilde (1)A{\textquoteright}-(X) over tilde (1)A{\textquoteright} electronic absorption band of CH2OO acquired at higher resolution using both single-pass broadband absorption and cavity ring-down spectroscopy. The new absorption spectra confirm the vibrational structure on the red edge of the band that is absent from ionization depletion measurements. The absolute absorption cross sections over the 362-470 nm range are in good agreement with those reported by Ting et al. Broad-band absorption spectra recorded over the temperature range of 276-357 K were identical within their mutual uncertainties, confirming that the vibrational structure is not due to hot bands.},
	issn = {1463-9076},
	doi = {10.1039/c5cp04977f},
	author = {Foreman, Elizabeth S. and Kapnas, Kara M. and Jou, YiTien and Kalinowski, Jaroslaw and Feng, David and R Benny Gerber and Murray, Craig}
}
@article { ISI:000351557300051,
	title = {Infrared Identification of Proton-Bound Rare-Gas Dimers (XeHXe)(+), (KrHKr)(+), and (KrHXe)(+) and Their Deuterated Species in Solid Hydrogen},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {119},
	year = {2015},
	month = {MAR 19},
	pages = {2651-2660},
	abstract = {Proton-bound rare-gas dimer (RgHRg)(+), in which Rg represents a rare-gas atom, serves as a prototypical system for proton solvation by inert-gas atoms. Until now, only centrosymmetric species with Rg = Ar, Kr, or Xe have been identified with infrared spectra. We employed electron bombardment during deposition of a mixture of Xe (or Kr) in p-H-2 at 3.2 K to prepare (RgHRg)(+). Lines at 847.0 and 972.1 cm(-1) are assigned as the Rg-H-Rg antisymmetric stretching (nu(3)) mode and its combination with the RgHRg symmetric stretching (nu(1) + nu(3)) mode of (XeHXe)(+) in solid p-H-2, respectively. Lines at 871.1 and 974.0 cm(-1) are assigned as the nu(3) and nu(1) + nu(3) modes of (KrHKr)(+) in solid p-H-2, respectively. Slightly shifted and broadened lines were observed for these species in solid n-H-2. These results agree satisfactorily with reported experimental values of (XeHXe)(+) and (KrHKr)(+) in solid Xe, Kr, and Ar, and with the quantum-chemically predicted anharmonic vibrational wavenumbers of these species in the gaseous phase; the significant spectral shifts in various matrixes are rationalized with the proton affinities of the hosts. When a mixture of Xe and Kr in p-H-2 was used, an additional broad feature at 1284 cm(-1) was observed and assigned as the nu(3) mode of (KrHXe)(+) in solid p-H-2. This line shifted to 1280 cm(-1) in solid n-H-2 and the corresponding line of (KrDXe)(+) was observed at 954 cm(-1) in n-D-2. The observations of these lines are new; the wavenumbers significantly blue shifted from those of the centrosymmetric (RgHRg)(+) agree with the quantum-chemically predicted anharmonic vibrational wavenumbers of 1279 cm(-1) for (KrHXe)(+) and 916 cm(-1) for (KrDXe)(+). Analysis of the computational results shows that electronic correlation effects play a much greater role for the asymmetric than for the symmetric species. An interpretation for this is provided.},
	issn = {1089-5639},
	doi = {10.1021/jp5097037},
	author = {Tsuge, Masashi and Kalinowski, Jaroslaw and R Benny Gerber and Lee, Yuan-Pern}
}
@article { ISI:000358207400051,
	title = {Mechanism for formation of atmospheric Cl atom precursors in the reaction of dinitrogen oxides with HCl/Cl- on aqueous films},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {17},
	year = {2015},
	pages = {19360-19370},
	abstract = {Nitryl chloride (ClNO2) and nitrosyl chloride (ClNO) are potential sources of highly reactive atmospheric chlorine atoms, hence of much interest, but their formation pathways are unknown. This work predicts production of these nitrogen oxychlorides from ab initio molecular dynamics (AIMD) simulations of N2O5 or an NO2 dimer on the surface of a thin film of water which is struck by gaseous HCl. Both of these heterogeneous reactions proceed at the liquid/vapor interface by an S(N)2 mechanism where the nucleophile is chloride ion formed from the ionization of HCl on the aqueous surface. The film of water enhances the otherwise very slow gas phase reaction to occur by (1) stabilizing and localizing the adsorbed N2O5 or NO2 dimer so it is physically accessible for reaction, (2) ionizing the impinging HCl, and (3) activating the adsorbed oxide for nucleophilic attack by chloride. Though both nitrogen oxychloride products are produced by S(N)2 reactions, the N2O5 mechanism is unusual in that the electrophilic N atom to be attacked oscillates between the two normally equivalent NO2 groups. Chloride ion is found to react with N2O5 less efficiently than with N2O4. The simulations provide an explanation for this. These substitution/elimination mechanisms are new for NOx/y chemistry on thin water films and cannot be derived from small cluster models.},
	issn = {1463-9076},
	doi = {10.1039/c5cp02664d},
	author = {Hammerich, Audrey Dell and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000354416700058,
	title = {New particle formation and growth from methanesulfonic acid, trimethylamine and water},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {17},
	year = {2015},
	pages = {13699-13709},
	abstract = {New particle formation from gas-to-particle conversion represents a dominant source of atmospheric particles and affects radiative forcing, climate and human health. The species involved in new particle formation and the underlying mechanisms remain uncertain. Although sulfuric acid is commonly recognized as driving new particle formation, increasing evidence suggests the involvement of other species. Here we study particle formation and growth from methanesulfonic acid, trimethylamine and water at reaction times from 2.3 to 32 s where particles are 2-10 nm in diameter using a newly designed and tested flow system. The flow system has multiple inlets to facilitate changing the mixing sequence of gaseous precursors. The relative humidity and precursor concentrations, as well as the mixing sequence, are varied to explore their effects on particle formation and growth in order to provide insight into the important mechanistic steps. We show that water is involved in the formation of initial clusters, greatly enhancing their formation as well as growth into detectable size ranges. A kinetics box model is developed that quantitatively reproduces the experimental data under various conditions. Although the proposed scheme is not definitive, it suggests that incorporating such mechanisms into atmospheric models may be feasible in the near future.},
	issn = {1463-9076},
	doi = {10.1039/c5cp00838g},
	author = {Chen, Haihan and Ezell, Michael J. and Arquero, Kristine D. and Varner, Mychel E. and Dawson, Matthew L. and R Benny Gerber and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000351557300016,
	title = {Stability of Criegee Intermediates Formed by Ozonolysis of Different Double Bonds},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {119},
	year = {2015},
	month = {MAR 19},
	pages = {2318-2325},
	abstract = {{{The formation of Criegee intermediates by ozonolysis of different species containing C=N and C=P bonds is studied computationally. Electronic structure calculations are carried out for the energetics of ozonolysis, and the lifetime of the Criegee intermediate formed is computed by transition state theory. All calculations are carried out for formation of CH2OO, the simplest Criegee intermediate. Extremely large differences are found for the lifetime of CH2OO depending on the specific C=N},
	issn = {1089-5639},
	doi = {10.1021/jp5065259},
	author = {Kalinowski, Jaroslaw and Heinonen, Petri and Kilpelainen, Ilkka and Rasanen, Markku and R Benny Gerber}
}
@article { ISI:000351557300001,
	title = {Tribute to Markku O. Rasanen},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {119},
	year = {2015},
	month = {MAR 19},
	pages = {2187-2190},
	issn = {1089-5639},
	doi = {10.1021/jp5115948},
	author = {Khriachtchev, Leonid and Pettersson, Mika and R Benny Gerber}
}
@article { ISI:000360906000015,
	title = {Absorption spectra and aqueous photochemistry of beta-hydroxyalkyl nitrates of atmospheric interest},
	journal = {MOLECULAR PHYSICS},
	volume = {113},
	year = {2015},
	month = {AUG 18},
	pages = {2179-2190},
	abstract = {Molar absorption coefficients were measured for select alkyl nitrates and beta-hydroxyalkyl nitrates in methanol. The presence of the beta-hydroxyl group has a relatively minor effect on the absorption spectrum in the vicinity of the weak n -> pi* transition, which is responsible for photolysis of organic nitrates in the atmosphere. For both alkyl nitrates and beta-hydroxyalkyl nitrates, there is an enhancement in the absorption coefficients in solution compared to the gas-phase values. The effect of the beta-hydroxyl group on the spectra was modelled with molecular dynamics simulations using an OM2/GUGA-CI Hamiltonian for ethyl nitrate and beta-hydroxyethyl nitrate. The simulation provided a qualitatively correct shape of the low energy tail of the absorption spectrum, which is important for atmospheric photochemistry. The role of direct aqueous photolysis in removal of beta-hydroxyalkyl nitrates in cloud and fog water was modelled using a relative rate approach, and shown to be insignificant relative to gas-phase photochemical processes and aqueous OH oxidation under typical atmospheric conditions.},
	issn = {0026-8976},
	doi = {10.1080/00268976.2015.1017020},
	author = {Romonosky, Dian E. and Nguyen, Lucas Q. and Shemesh, Dorit and Nguyen, Tran B. and Epstein, Scott A. and Martin, David B. C. and Vanderwal, Christopher D. and R Benny Gerber and Nizkorodov, Sergey A.}
}
@article { ISI:000354367500010,
	title = {Conformational Structures of a Decapeptide Validated by First Principles Calculations and Cold Ion Spectroscopy},
	journal = {CHEMPHYSCHEM},
	volume = {16},
	year = {2015},
	month = {MAY 18},
	pages = {1374-1378},
	abstract = {Calculated structures of the two most stable conformers of a protonated decapeptide gramicidin S in the gas phase have been validated by comparing the vibrational spectra, calculated from first- principles and measured in a wide spectral range using infrared (IR)-UV double resonance cold ion spectroscopy. All the 522 vibrational modes of each conformer were calculated quantum mechanically and compared with the experiment without any recourse to an empirical scaling. The study demonstrates that first-principles calculations, when accounting for vibrational anharmonicity, can reproduce high-resolution experimental spectra well enough for validating structures of molecules as large as of 200 atoms. The validated accurate structures of the peptide may serve as templates for in silico drug design and absolute calibration of ion mobility measurements.},
	issn = {1439-4235},
	doi = {10.1002/cphc.201500085},
	author = {Roy, Tapta Kanchan and Kopysov, Vladimir and Nagornova, Natalia S. and Rizzo, Thomas R. and Boyarkin, Oleg V. and R Benny Gerber}
}
@article { ISI:000364164900047,
	title = {The future of airborne sulfur-containing particles in the absence of fossil fuel sulfur dioxide emissions},
	journal = {PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA},
	volume = {112},
	year = {2015},
	month = {NOV 3},
	pages = {13514-13519},
	abstract = {Sulfuric acid (H2SO4), formed from oxidation of sulfur dioxide (SO2) emitted during fossil fuel combustion, is a major precursor of new airborne particles, which have well-documented detrimental effects on health, air quality, and climate. Another precursor is methanesulfonic acid (MSA), produced simultaneously with SO2 during the atmospheric oxidation of organosulfur compounds (OSCs), such as dimethyl sulfide. In the present work, a multidisciplinary approach is used to examine how contributions of H2SO4 and MSA to particle formation will change in a large coastal urban area as anthropogenic fossil fuel emissions of SO2 decline. The 3-dimensional University of California Irvine-California Institute of Technology airshed model is used to compare atmospheric concentrations of gas phase MSA, H2SO4, and SO2 under current emissions of fossil fuel-associated SO2 and a best-case futuristic scenario with zero fossil fuel sulfur emissions. Model additions include results from (i) quantum chemical calculations that clarify the previously uncertain gas phase mechanism of formation of MSA and (ii) a combination of published and experimental estimates of OSC emissions, such as those from marine, agricultural, and urban processes, which include pet waste and human breath. Results show that in the zero anthropogenic SO2 emissions case, particle formation potential from H2SO4 will drop by about two orders of magnitude compared with the current situation. However, particles will continue to be generated from the oxidation of natural and anthropogenic sources of OSCs, with contributions from MSA and H2SO4 of a similar order of magnitude. This could be particularly important in agricultural areas where there are significant sources of OSCs.},
	issn = {0027-8424},
	doi = {10.1073/pnas.1510743112},
	author = {Perraud, Veronique and Horne, Jeremy R. and Martinez, Andrew S. and Kalinowski, Jaroslaw and Meinardi, Simone and Dawson, Matthew L. and Wingen, Lisa M. and Dabdub, Donald and Blake, Donald R. and R Benny Gerber and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000364201000006,
	title = {Mechanistic Studies of Malonic Acid-Mediated In Situ Acylation},
	journal = {BIOPOLYMERS},
	volume = {104},
	year = {2015},
	month = {SEP},
	pages = {495-505},
	abstract = {We have previously introduced an easy to perform, cost-effective and highly efficient acetylation technique for solid phase synthesis (SPPS). Malonic acid is used as a precursor and the reaction proceeds via a reactive ketene that acetylates the target amine. Here we present a detailed mechanistic study of the malonic acid-mediated acylation. The influence of reaction conditions, peptide sequence and reagents was systematically studied. Our results show that the methodology can be successfully applied to different types of peptides and nonpeptidic molecules irrespective of their structure, sequence, or conformation. Using alkyl, phenyl, and benzyl malonic acid, we synthesized various acyl peptides with almost quantitative yields. The ketenes obtained from the different malonic acid derived precursors were characterized by in situ 1 H-NMR. The reaction proceeded in short reaction times and resulted in excellent yields when using uronium-based coupling agents, DIPEA as a base, DMF/DMSO/ NMP as solvents, Rink amide/Wang/Merrifield resins, temperature of 20 degrees C, pH 8-12 and 5 min preactivation at inert atmosphere. The reaction was unaffected by Lewis acids, transition metal ions, surfactants, or salt. DFT studies support the kinetically favorable concerted mechanism for CO2 and ketene formation that leads to the thermodynamically stable acylated products. We conclude that the malonic acid-mediated acylation is a general method applicable to various target molecules. (C) 2015 Wiley Periodicals, Inc.},
	issn = {0006-3525},
	doi = {10.1002/bip.22654},
	author = {Chandra, Koushik and Naoum, Johnny N. and Roy, Tapta Kanchan and Gilon, Chaim and R Benny Gerber and Friedler, Assaf}
}
@article { ISI:000328951000013,
	title = {Calculations predict a stable molecular crystal of N-8},
	journal = {NATURE CHEMISTRY},
	volume = {6},
	year = {2014},
	month = {JAN},
	pages = {52-56},
	abstract = {Nitrogen, one of the most abundant elements in nature, forms the highly stable N-2 molecule in its elemental state. In contrast, polynitrogen compounds comprising only nitrogen atoms are rare, and no molecular crystal made of these compounds has been prepared. Here, we predict the existence of such a molecular solid, consisting of N-8 molecules, that is metastable even at ambient pressure. In the solid state, the N-8 monomers retain the same structure and bonding pattern as those they adopt in the gas phase. The interactions that bind N-8 molecules together are weak van der Waals and electrostatic forces. The solid is, according to calculations, more stable than a previously reported polymeric nitrogen solid, including at low pressure (below 20 GPa). The structure and properties of the N-8 molecular crystal are discussed and a possible preparation strategy is suggested.},
	issn = {1755-4330},
	doi = {10.1038/NCHEM.1818},
	author = {Barak Hirshberg and R Benny Gerber and Anna I Krylov}
}
@article { ISI:000332225900007,
	title = {A highly efficient in situ N-acetylation approach for solid phase synthesis},
	journal = {ORGANIC \& BIOMOLECULAR CHEMISTRY},
	volume = {12},
	year = {2014},
	pages = {1879-1884},
	abstract = {We describe a new general N-acetylation method for solid phase synthesis. Malonic acid is used as a precursor and the reaction proceeds by in situ formation of a reactive ketene intermediate at room temperature. We have successfully applied this methodology to peptides and non-peptidic molecules containing a variety of functional groups. The reaction gave high yields compared to known acetylation methods, irrespective of the structure, conformation and sequence of the acetylated molecule. Computational studies revealed that the concerted mechanism via the ketene intermediate is kinetically favorable and leads to a thermodynamically stable acetylated product. In conclusion, our method can be easily applied to acetylation in a wide variety of chemical reactions performed on the solid phase.},
	issn = {1477-0520},
	doi = {10.1039/c3ob42096e},
	author = {Chandra, Koushik and Roy, Tapta Kanchan and Naoum, Johnny N. and Gilon, Chaim and R Benny Gerber and Friedler, Assaf}
}
@article { ISI:000332393200006,
	title = {Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {16},
	year = {2014},
	pages = {4483-4487},
	abstract = {The reaction of (NO+)(NO3-) with water is modelled in ONONO2. (H2O)(4) clusters. Molecular Dynamics simulations using second-order Moller-Plesset perturbation (MP2) theory support the feasibility of the reaction of a charge-separated species to produce HONO and nitric acid.},
	issn = {1463-9076},
	doi = {10.1039/c3cp55024a},
	author = {Varner, Mychel E. and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000335924800006,
	title = {Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {16},
	year = {2014},
	pages = {9760-9775},
	abstract = {Recent progress in {\textquoteleft}{\textquoteleft}on-the-fly{\textquoteright}{\textquoteright} trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available. New developments in the use of both ab initio and semi-empirical electronic structure algorithms are described. The emphasis is on: (i) calculations of electronic properties along the reactive trajectories and the unique insights this can contribute to the processes; (ii) electronic structure methods recently introduced to this topic to improve accuracy, extend applicability or enhance computational efficiency. The methods are presented with examples, including new results, of reactions of both isolated molecules and of molecules in media, mostly clusters. Possible future directions for this fast growing field are suggested.},
	issn = {1463-9076},
	doi = {10.1039/c3cp55239j},
	author = {Gerber, R. B. and Shemesh, D. and Varner, M. E. and Kalinowski, J. and Hirshberg, B.}
}
@article { ISI:000336796800067,
	title = {Chemically-bound xenon in fibrous silica},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {16},
	year = {2014},
	pages = {11658-11661},
	abstract = {High-level quantum chemical calculations reported here predict the existence and remarkable stability, of chemically-bound xenon atoms in fibrous silica. The results may support the suggestion of Sanloup and coworkers that chemically-bound xenon and silica account for the problem of {\textquoteleft}{\textquoteleft}missing xenon{\textquoteright}{\textquoteright} (by a factor of 20!) from the atmospheres of Earth and Mars. So far, the host silica was assumed to be quartz, which is in contradiction with theory. The xenon-fibrous silica molecule is computed to be stable well beyond room temperature. The calculated Raman spectra of the species agree well with the main features of the experiments by Sanloup et al. The results predict computationally the existence of a new family of noble-gas containing materials. The fibrous silica species are finite molecules, their laboratory preparation should be feasible, and potential applications are possible.},
	issn = {1463-9076},
	doi = {10.1039/c4cp01355g},
	author = {Kalinowski, Jaroslaw and Rasanen, Markku and R Benny Gerber}
}
@article { ISI:000328809700002,
	title = {Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: Applications for organic molecules},
	journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
	volume = {119},
	year = {2014},
	month = {FEB 5},
	pages = {2-11},
	abstract = {This study introduces an improved hybrid MP2/MP4 ab initio potential for vibrational spectroscopy calculations which is very accurate, yet without high computational demands. The method uses harmonic vibrational calculations with the MP4(SDQ) potential to construct an improved MP2 potential by coordinate scaling. This improved MP2 potential is used for the anharmonic VSCF calculation. The method was tested spectroscopically for four molecules: butane, acetone, ethylene and glycine. Very good agreement with experiment was found. For most of the systems, the more accurate harmonic treatment considerably improved the MP2 anharmonic results. (C) 2013 Elsevier B.V. All rights reserved.},
	issn = {1386-1425},
	doi = {10.1016/j.saa.2013.06.035},
	author = {Knaanie, Roie and Sebek, Jiri and Kalinowski, Jaroslaw and R Benny Gerber}
}
@article { ISI:000328714900039,
	title = {Isomerization and Decomposition of a Criegee Intermediate in the Ozonolysis of Alkenes: Dynamics Using a Multireference Potential},
	journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
	volume = {53},
	year = {2014},
	month = {JAN 3},
	pages = {265-268},
	abstract = {The isomerization and decomposition dynamics of the simplest Criegee intermediate CH2OO have been studied by classical trajectory simulations using the multireference abinitio MR-PT2 potential on the fly. A new, accelerated algorithm for dynamics with MR-PT2 was used. For an initial temperature of 300K, starting from the transition state from CH2OOCH2O2, the system reaches the dioxirane structure in around 50fs, then isomerizes to formic acid (in ca.2800fs), and decomposes into CO+H2O at around 2900fs. The contributions of different configurations to the multiconfigurational total electronic wave function vary dramatically along the trajectory, with diradical contributions being important for transition states corresponding to H-atom transfers, while being only moderately significant for CH2OO. The implications for reactions of Criegee intermediates are discussed.},
	issn = {1433-7851},
	doi = {10.1002/anie.201307286},
	author = {Kalinowski, Jaroslaw and Rasanen, Markku and Heinonen, Petri and Kilpelainen, Ilkka and R Benny Gerber}
}
@article { ISI:000334067400015,
	title = {Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {140},
	year = {2014},
	month = {MAR 7},
	abstract = {We study the environmental effect on molecules embedded in noble-gas (Ng) matrices. The experimental data on HXeCl and HKrCl in Ng matrices is enriched. As a result, the H-Xe stretching bands of HXeCl are now known in four Ng matrices (Ne, Ar, Kr, and Xe), and HKrCl is now known in Ar and Kr matrices. The order of the H-Xe stretching frequencies of HXeCl in different matrices is nu(Ne) < nu(Xe) < nu(Kr) < nu(Ar), which is a non-monotonous function of the dielectric constant, in contrast to the {\textquoteleft}{\textquoteleft}classical{\textquoteright}{\textquoteright} order observed for HCl: nu(Xe) < nu(Kr) < nu(Ar) < nu(Ne). The order of the H-Kr stretching frequencies of HKrCl is consistently nu(Kr) < nu(Ar). These matrix effects are analyzed theoretically by using a number of quantum chemical methods. The calculations on these molecules (HCl, HXeCl, and HKrCl) embedded in single Ng{\textquoteright} layer cages lead to very satisfactory results with respect to the relative matrix shifts in the case of the MP4(SDQ) method whereas the B3LYP-D and MP2 methods fail to fully reproduce these experimental results. The obtained order of frequencies is discussed in terms of the size available for the Ng hydrides in the cages, probably leading to different stresses on the embedded molecule. Taking into account vibrational anharmonicity produces a good agreement of the MP4(SDQ) frequencies of HCl and HXeCl with the experimental values in different matrices. This work also highlights a number of open questions in the field. (C) 2014 AIP Publishing LLC.},
	issn = {0021-9606},
	doi = {10.1063/1.4866913},
	author = {Kalinowski, Jaroslaw and R Benny Gerber and Rasanen, Markku and Lignell, Antti and Khriachtchev, Leonid}
}
@article { ISI:000331712600004,
	title = {Modeling of HXeBr in CO2 and Xe environments: Structure, energetics and vibrational spectra},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {594},
	year = {2014},
	month = {FEB 20},
	pages = {18-22},
	abstract = {HXeBr in CO2 and Xe environments is modeled at the B3LYP-D level of theory, using a full single shell of CO2 molecules and Xe atoms around the HXeBr molecule. For the CO2 environment, the optimized structure indicates a double substitutional site in the otherwise approximately preserved structure of solid CO2. The calculated vibrational spectra and energetic properties indicate strong interactions of HXeBr with the CO2 environment, which is significantly stronger than in the case of the Xe environment. The H-Xe stretching frequency obtained by a variant of the anharmonic VSCF method is in good accord with the available experimental data. (C) 2014 Elsevier B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2014.01.021},
	author = {Cohen, Arik and Tsuge, Masashi and Khriachtchev, Leonid and Rasanen, Markku and R Benny Gerber}
}
@article { ISI:000343974100040,
	title = {Photochemistry of aldehyde clusters: cross-molecular versus unimolecular reaction dynamics},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {16},
	year = {2014},
	pages = {23861-23868},
	abstract = {The unimolecular photochemistry of aldehydes has been extensively studied, both experimentally and computationally. However, less is known about the role of cross-molecular photochemical processes in the condensed-phase photolysis of aldehydes. The triplet-state photochemistry of pentanal in its pentameric (n = 5) cluster was investigated as a model for photochemical reactions of aliphatic aldehydes in atmospheric aerosols. This study employs {\textquoteleft}{\textquoteleft}on the fly{\textquoteright}{\textquoteright} dynamics simulations using a semi-empirical MRCI electronic code for the singlet and triplet states involved. Previous studies have shown that the triplet-state photochemistry of an isolated pentanal molecule is dominated by Norrish I and II reactions. The main findings for the cluster are: (1) 55\% of the trajectories lead to a unimolecular or cross-molecular reaction within a timescale of 100 ps; (2) cross-molecular reactions occur in over 70\% of the reactive trajectories; (3) the main cross-molecular processes involve an H-atom transfer from the CHO group of the excited pentanal to an O atom of a nearby pentanal; and (4) the unimolecular Norrish II reaction is suppressed by the cluster environment. The predictions are qualitatively supported by experimental results on the condensed-phase photolysis of an aliphatic aldehyde, undecanal. The computational approach should be useful for predicting the mechanisms of other condensed-phase organic photochemical reactions. These results demonstrate a major role of cross-molecular processes in the condensed-phase photolysis of carbonyls. The cross-molecular reactions discussed in this work are relevant to photolysis-driven processes in atmospheric organic aerosols. It is expected that the condensed-phase environment of an organic aerosol particle should support a multitude of similar cross-molecular photochemical processes.},
	issn = {1463-9076},
	doi = {10.1039/c4cp03130j},
	author = {Shemesh, Dorit and Blair, Sandra L. and Nizkorodov, Sergey A. and R Benny Gerber}
}
@article { ISI:000340808300050,
	title = {Approximate First-Principles Anharmonic Calculations of Polyatomic Spectra Using MP2 and B3LYP Potentials: Comparisons with Experiment},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {118},
	year = {2014},
	month = {AUG 21},
	pages = {6730-6739},
	abstract = {Anharmonic vibrational spectroscopy calculations using MP2 and B3LYP computed potential surfaces are carried out for a series of molecules, and frequencies and intensities are compared with those from experiment. The vibrational self-consistent field with second-order perturbation correction (VSCF-PT2) is used in computing the spectra. The test calculations have been performed for the molecules HNO3, C2H4, C2H4O, H2SO4, CH3COOH, glycine, and alanine. Both MP2 and B3LYP give results in good accord with experimental frequencies, though, on the whole, MP2 gives very slightly better agreement. A statistical analysis of deviations in frequencies from experiment is carried out that gives interesting insights. The most probable percentage deviation from experimental frequencies is about -2\% (to the red of the experiment) for B3LYP and +2\% (to the blue of the experiment) for MP2. There is a higher probability for relatively large percentage deviations when B3LYP is used. The calculated intensities are also found to be in good accord with experiment, but the percentage deviations are much larger than those for frequencies. The results show that both MP2 and B3LYP potentials, used in VSCF-PT2 calculations, account well for anharmonic effects in the spectroscopy of molecules of the types considered.},
	issn = {1089-5639},
	doi = {10.1021/jp5060155},
	author = {Roy, Tapta Kanchan and Carrington, Jr., Tucker and R Benny Gerber}
}
@article { ISI:000337777100002,
	title = {An atomistic structure of ubiquitin+13 relevant in mass spectrometry: Theoretical prediction and comparison with experimental cross sections},
	journal = {INTERNATIONAL JOURNAL OF MASS SPECTROMETRY},
	volume = {367},
	year = {2014},
	month = {JUN 15},
	pages = {10-15},
	abstract = {The 3D structure of protein ions in the gas phase is presently not obtainable from experiment in atomic detail. Here we use a theoretical approach to determine the 3D structure of ubiquitin +13 (UBQ +13) in the absence of solvent. Global minimization of the UBQ +13 force field within the recently developed DEEPSAM algorithm yields a nearly linear overall geometry. Four helical segments are found in this full atomistic structure - three of them are 3(10)-helices and one is an a-helix. The protein cross section computed for the predicted structure is in excellent accord with ion mobility experimental results of UBQ +13. This suggests that computational structure predictions together with (theoretical and experimental) cross section values can serve as a useful tool for determining the atomistic structures of charged proteins in the gas phase. (c) 2014 Elsevier B.V. All rights reserved.},
	issn = {1387-3806},
	doi = {10.1016/j.ijms.2014.04.013},
	author = {Goldstein, Moshe and Zmiri, Liron and Segev, Elad and Wyttenbach, Thomas and R Benny Gerber}
}
@article { ISI:000338980800018,
	title = {Ionization of Acids on the Quasi-Liquid Layer of Ice},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {118},
	year = {2014},
	month = {JUL 10},
	pages = {5029-5037},
	abstract = {The ice quasi-liquid layer (QLL) forms on ice surfaces below the bulk ice melting temperature. It is abundant in the atmosphere, and its importance for atmospheric chemistry is recognized. In the present work, we have studied the microscopic mechanisms of acid ionization on the QLL using ab initio molecular dynamics. The model system QLL is established by nanosecond time scale simulations with empirical force fields, while the reactivity of the QLL is studied using ab initio molecular dynamics. Our ab initio simulations reveal that QLL is reactive, exhibiting stable crystalline point defects, which contribute to efficient acid solvation, ionization, and proton transfer. We study in detail deuterated hydrogen iodide (DI) and nitric acid (DNO3). Ionization in both cases benefits from the abundance of weakly bonded hydrogen-bond single-acceptor double-donor water molecular species available on the QLL in high relative concentration. Picosecond time scale ionization is demonstrated for both molecular species. Our results suggest efficient reactivity of acid ionization and proton transfer at temperature ranges appropriate for the upper troposphere and lower stratosphere.},
	issn = {1089-5639},
	doi = {10.1021/jp505627n},
	author = {Riikonen, S. and Parkkinen, P. and Halonen, L. and Gerber, R. B.}
}
@article { ISI:000336782700095,
	title = {Raman spectroscopy of solutions and interfaces containing nitrogen dioxide, water, and 1,4 dioxane: Evidence for repulsion of surface water by NO2 gas},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {140},
	year = {2014},
	month = {MAY 14},
	abstract = {The interaction of water, 1,4 dioxane, and gaseous nitrogen dioxide, has been studied as a function of distance measured through the liquid-vapour interface by Raman spectroscopy with a narrow (,
	issn = {0021-9606},
	doi = {10.1063/1.4874640},
	author = {Murdachaew, Garold and Varner, Mychel E. and van der Veer, Wytze E. and R Benny Gerber and Phillips, Leon F.}
}
@article { ISI:000346759300056,
	title = {Amine-Amine Exchange in Aminium-Methanesulfonate Aerosols},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
	volume = {118},
	year = {2014},
	month = {DEC 18},
	pages = {29431-29440},
	abstract = {Aerosol particles are ubiquitous in the atmosphere and have been shown to impact the Earths climate, reduce visibility, and adversely affect human health. Modeling the evolution of aerosol systems requires an understanding of the species and mechanisms involved in particle growth, including the complex interactions between particle- and gas-phase species. Here we report studies of displacement of amines (methylamine, dimethylamine, or trimethylamine) in methanesulfonate salt particles by exposure to a different gas-phase amine, using a single particle mass spectrometer, SPLAT II. The variation of the displacement with the nature of the amine suggests that behavior is dependent on water in or on the particles. Small clusters of methanesulfonic acid with amines are used as a model in quantum chemical calculations to identify key structural elements that are expected to influence water uptake, and hence the efficiency of displacement by gas-phase molecules in the aminium salts. Such molecular-level understanding of the processes affecting the ability of gas-phase amines to displace particle-phase aminium species is important for modeling the growth of particles and their impacts in the atmosphere.},
	issn = {1932-7447},
	doi = {10.1021/jp506560w},
	author = {Dawson, Matthew L. and Varner, Mychel E. and Perraud, Veronique and Ezell, Michael J. and Wilson, Jacqueline and Zelenyuk, Alla and R Benny Gerber and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000343072800041,
	title = {First and second deprotonation of H2SO4 on wet hydroxylated (0001) alpha-quartz},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {16},
	year = {2014},
	month = {OCT 28},
	pages = {22287-22298},
	abstract = {We present an ab initio molecular dynamics study of deprotonation of sulfuric add on wet quartz, a topic of atmospheric interest. The process is preferred, with 65\% of our trajectories at 250 K showing deprotonation. The time distribution of the deprotonation events shows an exponential behavior and predicts an average deprotonation time of a few picoseconds. The process is exoergic, with most of the temperature increase being due to formation of hydrogen bonds prior to deprotonation. In agreement with existing studies of H2SO4 in water clusters, in liquid water, and at the air-water interface, the main determinant of deprotonation is the degree of solvation of H2SO4 by neighboring water molecules. However, we find that if both hydrogens of H2SO4 are simultaneously donated to water oxygens, deprotonation is disfavored. Predicted spectroscopic signatures showing the presence of solvated hydronium and bisulfate are presented. Increasing the temperature up to 330 K accelerates the process but does not change the main features of the deprotonation mechanisms or the spectroscopic signatures. The second deprotonation of H2SO4, studied only at 250 K, occurs provided there is sufficient solvation of the bisulfate by additional water molecules. In comparison to HCl deprotonation on the identical surface examined in our previous work, the first deprotonation of H2SO4 occurs more readily and releases more energy.},
	issn = {1463-9076},
	doi = {10.1039/c4cp02752c},
	author = {Murdachaew, Garold and Gaigeot, Marie-Pierre and Halonen, Lauri and R Benny Gerber}
}
@article { ISI:000342677000004,
	title = {A Tandem In Situ Peptide Cyclization through Trifluoroacetic Acid Cleavage},
	journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
	volume = {53},
	year = {2014},
	month = {SEP 1},
	pages = {9450-9455},
	abstract = {We present a new approach for peptide cyclization during solid phase synthesis under highly acidic conditions. Our approach involves simultaneous in situ deprotection, cyclization and trifluoroacetic acid (TFA) cleavage of the peptide, which is achieved by forming an amide bond between a lysine side chain and a succinic acid linker at the peptide N-terminus. The reaction proceeds via a highly active succinimide intermediate, which was isolated and characterized. The structure of a model cyclic peptide was solved by NMR spectroscopy. Theoretical calculations support the proposed mechanism of cyclization. Our new methodology is applicable for the formation of macrocycles in solid-phase synthesis of peptides and organic molecules.},
	issn = {1433-7851},
	doi = {10.1002/anie.201402789},
	author = {Chandra, Koushik and Roy, Tapta Kanchan and Shalev, Deborah E. and Loyter, Abraham and Gilon, Chaim and R Benny Gerber and Friedler, Assaf}
}
@proceedings { ISI:000348457603613,
	title = {Combined experimental and theoretical studies of photolysis of atmospherically relevant organic compounds in various phases},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {247},
	year = {2014},
	note = {247th National Spring Meeting of the American-Chemical-Society (ACS), Dallas, TX, MAR 16-20, 2014},
	month = {MAR 16},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Blair, Sandra L. and R Benny Gerber and Epstein, Scott A. and Hinks, Mallory L. and Lignell, Hanna and Nizkorodov, Sergey A. and Romonosky, Dian E. and Shemesh, Dorit}
}
@proceedings { ISI:000349165103723,
	title = {Complexes leading to particle formation from methanesulfonic acid, amines, and water},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {248},
	year = {2014},
	note = {248th National Meeting of the American-Chemical-Society (ACS), San Francisco, CA, AUG 10-14, 2014},
	month = {AUG 10},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Varner, Mychel E. and Chen, Haihan and Arquero, Kristine D. and Ezell, Mike J. and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@proceedings { ISI:000349165103776,
	title = {Computational studies of the role of water in the formation and reaction of NOx species},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {248},
	year = {2014},
	note = {248th National Meeting of the American-Chemical-Society (ACS), San Francisco, CA, AUG 10-14, 2014},
	month = {AUG 10},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Varner, Mychel E. and Raff, Jonathan D. and R Benny Gerber}
}
@proceedings { ISI:000348457603615,
	title = {Dissociation of HCl into ions on wet hydroxylated (0001) alpha-quartz},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {247},
	year = {2014},
	note = {247th National Spring Meeting of the American-Chemical-Society (ACS), Dallas, TX, MAR 16-20, 2014},
	month = {MAR 16},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Murdachaew, Garold and Gaigeot, Marie-Pierre and Halonen, Lauri and R Benny Gerber}
}
@proceedings { ISI:000348457603666,
	title = {Dynamics of triplet state photochemistry of aldehydes},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {247},
	year = {2014},
	note = {247th National Spring Meeting of the American-Chemical-Society (ACS), Dallas, TX, MAR 16-20, 2014},
	month = {MAR 16},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Shemesh, Dorit and Nizkorodov, Sergey A. and R Benny Gerber}
}
@proceedings { ISI:000348457603614,
	title = {Intermediates in the photooxidation of ammonia},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {247},
	year = {2014},
	note = {247th National Spring Meeting of the American-Chemical-Society (ACS), Dallas, TX, MAR 16-20, 2014},
	month = {MAR 16},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Varner, Mychel E. and Kebede, Mulu A. and Scharko, Nicole K. and Raff, Jonathan D. and R Benny Gerber}
}
@proceedings { ISI:000348457603612,
	title = {Nature, isomerization, and decomposition of a Criegee intermediate: Dynamics using a multireference potential},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {247},
	year = {2014},
	note = {247th National Spring Meeting of the American-Chemical-Society (ACS), Dallas, TX, MAR 16-20, 2014},
	month = {MAR 16},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Kalinowski, Jaroslaw and Rasanen, Markku and R Benny Gerber}
}
@proceedings { ISI:000348457603431,
	title = {Structure and structural transitions of charged proteins in mass spectrometry},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {247},
	year = {2014},
	note = {247th National Spring Meeting of the American-Chemical-Society (ACS), Dallas, TX, MAR 16-20, 2014},
	month = {MAR 16},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {R Benny Gerber and Goldstein, Moshe and Segev, Elad and Zmiri, Liron and Shahar, Adi and Gantman, Tamara}
}
@proceedings { ISI:000348457603664,
	title = {Theoretical prediction of crystalline N-8},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {247},
	year = {2014},
	note = {247th National Spring Meeting of the American-Chemical-Society (ACS), Dallas, TX, MAR 16-20, 2014},
	month = {MAR 16},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Barak Hirshberg and Anna I Krylov and R Benny Gerber}
}
@article { ISI:000321622500027,
	title = {Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)(n), HXeOXeH@(H2O)(n), HXeBr@(H2O)(n), HXeCCH@(H2O)(n)},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {15},
	year = {2013},
	pages = {12610-12616},
	abstract = {HNgY molecules are chemically-bound compounds of a noble-gas atom (Ng) with a hydrogen and with an electronegative group Y. There is considerable current interest in the stability of these species in different types of media. The kinetic stability of several compounds, HXeOH, HXeOXeH, HXeBr and HXeCCH, in water clusters is explored by ab initio calculations. It is found that the kinetic stability of the compounds is reduced by the water environment, generally falling off with the number of H2O molecules. For a relatively modest number of water molecules, the compounds decompose spontaneously. Implications of the results for storage of HNgY in molecular media are discussed.},
	issn = {1463-9076},
	doi = {10.1039/c3cp50932j},
	author = {Tsivion, Ehud and Rasanen, Markku and R Benny Gerber}
}
@article { ISI:000311963200020,
	title = {Nitrogen dioxide at the air-water interface: trapping, absorption, and solvation in the bulk and at the surface},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {15},
	year = {2013},
	pages = {204-212},
	abstract = {The interaction of NO2 with water surfaces in the troposphere is of major interest in atmospheric chemistry. We examined an initial step in this process, the uptake of NO2 by water through the use of molecular dynamics simulations. An NO2-H2O intermolecular potential was obtained by fitting to high-level ab initio calculations. We determined the binding of NO2-H2O to be about two times stronger than that previously calculated. From scattering simulations of an NO2 molecule interacting with a water slab we observed that the majority of the scattering events resulted in outcomes in which the NO2 molecule became trapped at the surface or in the interior of the water slab. Typical surface-trapped/adsorbed and bulk-solvated/absorbed trajectories were analyzed to obtain radial distribution functions and the orientational propensity of NO2 with respect to the water surface. We observed an affinity of the nitrogen atom for the oxygen in water, rather than hydrogen-bonding which was rare. The water solvation shell was less tight for the bulk-absorbed NO2 than for the surface-adsorbed NO2. Adsorbed NO2 demonstrated a marked orientational preference, with the oxygens pointing into the vacuum. Such behavior is expected for a mildly hydrophobic and surfactant molecule like NO2. Estimates based on our results suggest that at high NO2 concentrations encountered, for example, in some sampling systems, adsorption and reaction of NO2 at the surface may contribute to the formation of gas-phase HONO.},
	issn = {1463-9076},
	doi = {10.1039/c2cp42810e},
	author = {Murdachaew, Garold and Varner, Mychel E. and Phillips, Leon F. and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000319576500003,
	title = {Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {15},
	year = {2013},
	pages = {9468-9492},
	abstract = {This review describes the vibrational self-consistent field (VSCF) method and its other variants for computing anharmonic vibrational spectroscopy of biological molecules. The superiority and limitations of this algorithm are discussed with examples. The spectroscopic accuracy of the VSCF method is compared with experimental results and other available state-of-the-art algorithms for various biologically important systems. For large biological molecules with many vibrational modes, the scaling of computational effort is investigated. The accuracy of the vibrational spectra of biological molecules using the VSCF approach for different electronic structure methods is also assessed. Finally, a few open problems and challenges in this field are discussed.},
	issn = {1463-9076},
	doi = {10.1039/c3cp50739d},
	author = {Roy, Tapta Kanchan and R Benny Gerber}
}
@article { ISI:000323727800015,
	title = {When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {15},
	year = {2013},
	pages = {15382-15391},
	abstract = {Investigations of reaction pathways between a proton and cellobiose (CB), a glucose disaccharide of importance, were carried out in cis and trans CB using Ab Initio Molecular Dynamics (AIMD) simulations starting from optimized configurations where the proton is initially placed near groups with affinity for it. Near and above 300 K, protonated CB (H+CB) undergoes several transient reactions including charge transfer to the sugar backbone, water formation and dehydration, ring breaking and glycosidic bond breaking events as well as mutarotation and ring puckering events, all on a 10 ps timescale. cis H+CB is energetically favoured over trans H+CB in vacuo, with an energy gap larger than for the neutral CB.},
	issn = {1463-9076},
	doi = {10.1039/c3cp52220b},
	author = {Pincu, Madeleine and Brauer, Brina and R Benny Gerber}
}
@article { ISI:000317277300025,
	title = {On the crystallographic accuracy of structure prediction by implicit water models: Tests for cyclic peptides},
	journal = {CHEMICAL PHYSICS},
	volume = {415},
	year = {2013},
	month = {MAR 29},
	pages = {168-172},
	abstract = {Five small cyclic peptides and four implicit water models, were selected for this study. DEEPSAM, a structure prediction algorithm built upon TINKER, was used. Structures predicted using implicit water models were compared with experimental data, and with predictions calculated in the gas phase. The existence of very accurate X-ray crystallographic data allowed firm and conclusive comparisons between predictions and experiment. The introduction of implicit water models into the calculations improved the RMSD from experiment by about 13\% compared with computations neglecting the presence of water. GBSA is shown to be consistently the best implicit water model. (C) 2013 Elsevier B.V. All rights reserved.},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2013.01.039},
	author = {Goldtzvik, Yonathan and Goldstein, Moshe and R Benny Gerber}
}
@article { ISI:000326124500022,
	title = {Dissociation of HCl into Ions on Wet Hydroxylated (0001) alpha-Quartz},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
	volume = {4},
	year = {2013},
	month = {OCT 17},
	pages = {3500-3507},
	abstract = {The acidification of surfaces in the natural and built environments is important to atmospheric science because the process can enhance chemistry at surfaces and increase the release of highly reactive products into the gas phase. We present the results of an ab initio molecular dynamics study using density functional theory of HCl ionic dissociation on the hydroxylated (0001) alpha-quartz surface. We observed that at temperatures in the range of 250-300 K, HCl ionizes rapidly on a surface wetted with a water monolayer. It seems that ionization is enhanced by lattice mismatch between the silica and water layer. The first proton transfer to a neighboring water molecule initiates proton migration within the water adlayer via the Grotthuss mechanism. Spectroscopic signatures for the ionization are calculated and are in fair agreement with experiment.},
	issn = {1948-7185},
	doi = {10.1021/jz4017969},
	author = {Murdachaew, Garold and Gaigeot, Marie-Pierre and Halonen, Lauri and R Benny Gerber}
}
@article { ISI:000327557100013,
	title = {Dynamics of Triplet-State Photochemistry of Pentanal: Mechanisms of Norrish I, Norrish II, and H Abstraction Reactions},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {117},
	year = {2013},
	month = {NOV 21},
	pages = {11711-11724},
	abstract = {The photochemistry of aldehydes in the gas phase has been the topic of extensive studies over the years. However, for all but the smallest aldehydes the dynamics of the processes is largely unknown, and key issues of the mechanisms are open. In this article, the photochemistry of pentanal is studied by dynamics simulation using a semiempirical MRCI code for the singlet and triplet potential energy surfaces involved. The simulations explore the processes on the triplet state following intersystem crossing from the initially excited singlet. Test simulations show that the photochemistry takes place on the adiabatic triplet surface only and that no nonadiabatic transitions occur to the other triplets. The main findings include the following: (1) Norrish type I and type II reactions and H detachment have been observed. (2) The time scales of Norrish type I and Norrish type II reactions are determined: Norrish type I reaction tends to occur in the time scale below 10 ps, whereas the Norrish type II reaction is mostly pronounced after 20 ps. The factors affecting the time scales are analyzed. (3) The relative yield for Norrish type I and type II reactions is 34\% and 66\%, which is close to the experimental observed ones. Bond orders and Mulliken partial charges are computed along the trajectories and provide mechanistic insights. The results throw light on the time scales and mechanisms and competition between different channels in aldehyde photochemistry. It is suggested that direct dynamics simulations using semiempirical potentials can be a very useful tool for exploring the photochemistry of large aldehydes, ketones, and related species.},
	issn = {1089-5639},
	doi = {10.1021/jp401309b},
	author = {Shemesh, Dorit and Lan, Zhenggang and R Benny Gerber}
}
@article { ISI:000328100800027,
	title = {Experimental and Theoretical Study of Aqueous cis-Pinonic Acid Photolysis},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {117},
	year = {2013},
	month = {DEC 5},
	pages = {12930-12945},
	abstract = {Direct aqueous photolysis of cis-pinonic acid (PA; 2-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid; CAS Registry No. 473-72-3) by 280-400 nm radiation was investigated. The photolysis resulted in Norrish type II isomerization of PA leading to 3-isopropenyl-6-oxoheptanoic acid (CAS Registry No. 4436-82-2), also known as limononic acid, as the major product, confirmed by H-1 and C-13 NMR analysis, chemical ionization mass spectrometry, and electrospray ionization mass spectrometry. Several minor products resulting from Norrish type I splitting of PA were also detected. The molar extinction coefficients of aqueous PA were measured and used to calculate the photolysis quantum yield of aqueous PA as 0.5 +/- 0.3 (effective average value over the 280-400 nm range). The gas-phase photolysis quantum yield of 0.53 +/- 0.06 for PA methyl ester (PAMe; CAS Registry No. 16978-11-3) was also measured for comparison. These results indicate that photolysis of PA is not significantly suppressed by the presence of water. This fact was confirmed by photodissociation dynamics simulations of bare PA and of PAMe hydrated with one or five water molecules using on-the-fly dynamics simulations on a semiempirical potential energy surface. The calculations correctly predicted the occurrence of both Norrish type I and Norrish type II photolysis pathways, both driven by the dynamics on the lowest triplet excited state of PA and PAMe. The rate of removal of PA by direct aqueous photolysis in cloudwater and in aerosol water was calculated for a range of solar zenith angles and compared with rates of other removal processes such as gas-phase oxidation by OH, aqueous-phase oxidation by OH, and gas-phase photolysis. Although the direct photolysis mechanism was not the most significant sink for PA in cloud and fog droplets, direct photolysis can be expected to contribute to removal of PA and more soluble/less volatile biogenic oxidation products in wet particulate matter.},
	issn = {1089-5639},
	doi = {10.1021/jp4093018},
	author = {Lignell, Hanna and Epstein, Scott A. and Marvin, Margaret R. and Shemesh, Dorit and Gerber, Robert Benny and Nizkorodov, Sergey}
}
@article { ISI:000320214600015,
	title = {Ionization of Nitric Acid on Crystalline Ice: The Role of Defects and Collective Proton Movement},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
	volume = {4},
	year = {2013},
	month = {JUN 6},
	pages = {1850-1855},
	abstract = {Ionization of nitric acid (HNO3) on a model ice surface is studied using ab initio molecular dynamics at temperatures of 200 and 40 K with a surface slab model that consists of the ideal ice basal plane with locally optimized and annealed defects. Pico- and subpicosecond ionization of nitric acid can be achieved in the defect sites. Key features of the rapid ionization are (a) the efficient solvation of the polyatomic nitrate anion, by stealing hydrogen bonds from the weakened hydrogen bonds at defect sites, (b) formation of contact ion pairs to stable {\textquoteleft}{\textquoteleft}presolvated{\textquoteright}{\textquoteright} molecular species that are present at the defects, (c) rapid formation of the {\textquoteleft}{\textquoteleft}solvent-separated{\textquoteright}{\textquoteright} ion pair, which is facilitated by collective proton migration that is typical to ice, and (d) the facile formation of Eigen ions on the ice basal plane.},
	issn = {1948-7185},
	doi = {10.1021/jz400531q},
	author = {Riikonen, S. and Parkkinen, P. and Halonen, L. and Gerber, R. B.}
}
@article { ISI:000320483900031,
	title = {Photooxidation of Ammonia on TiO2 as a Source of NO and NO2 under Atmospheric Conditions},
	journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {135},
	year = {2013},
	month = {JUN 12},
	pages = {8606-8615},
	abstract = {Ammonia is the most abundant reduced nitrogen species in the atmosphere and an important precursor in the industrial-scale production of nitric acid. A coated-wall flow tube coupled to a chemiluminescence NOx analyzer was used to study the kinetics of NH3 uptake and NOx formation from photochemistry initiated on irradiated (lambda > 290 tun) TiO2 surfaces under atmospherically relevant conditions. The speciation of NH3 on TiO2 surfaces in the presence of surface adsorbed water was determined using diffuse reflection infrared Fourier transform spectroscopy. The uptake kinetics exhibit an inverse dependence on NH3 concentration as expected for reactions proceeding via a Langmuir-Hinshelwood mechanism. The mechanism of NOx formation is shown to be humidity dependent: Water catalyzed reactions promote NOx formation up to a relative humidity of 50\%. Less NOx is formed above 50\%, where increasing amounts of adsorbed water may hinder access to reactive sites, promote formation of unreactive NH4+, and reduce oxidant levels due to higher OH radical recombination rates. A theoretical study of the reaction between the NH2 photoproduct and O-2 in the presence of H2O supports the experimental conclusion that NOx formation is catalyzed by water. Calculations at the MP2 and CCSD(T) level on the bare NH2 + O-2 reaction and the reaction of NH2 + O-2 in small water clusters were carried out Solvation of NH2OO and NHOOH intermediates likely facilitates isomerization via proton transfer along water wires, such that the steps leading ultimately to NO are exothermic. These results show that photooxidation of low levels of NH3 on TiO2 surfaces represents a source of atmospheric NOx, which is a precursor to ozone. The proposed mechanism may be broadly applicable to dissociative chemisorption of NH3 on other metal oxide surfaces encountered in rural and urban environments and employed in pollution control applications (selective catalytic oxidation/reduction) and during some industrial processes.},
	issn = {0002-7863},
	doi = {10.1021/ja401846x},
	author = {Kebede, Mulu A. and Varner, Mychel E. and Scharko, Nicole K. and R Benny Gerber and Raff, Jonathan D.}
}
@article { ISI:000323300800052,
	title = {Spectroscopy of the C-H Stretching Vibrational Band in Selected Organic Molecules},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {117},
	year = {2013},
	month = {AUG 15},
	pages = {7442-7452},
	abstract = {The vibrational spectroscopy of C-H stretches in organic molecules is of considerable importance for the characterization of these systems and for exploration of their properties. These stretches are strongly anharmonic, and thus methods including anharmonicity have to be used. The vibrational self-consistent field (VSCF) is applied to the following organic compounds: acetone, dimethylacetylene, neopentane, toluene, ethylene, and cyclopropane. The computed spectra are compared to new experimental data, including Raman measurements of all molecules except cyclopropane and IR of acetone, neopentane, and ethylene. A high level of agreement is found for all of the molecules. The characteristic features of CH3 and CH2 groups are studied and analyzed in detail. A reliable, unambiguous assignment of vibrational modes to spectral peaks is provided. Several characteristic features of CH3 and CH2 vibrations in polyatomic molecules are clarified, providing easier assignments for different types of organic molecules.},
	issn = {1089-5639},
	doi = {10.1021/jp4014674},
	author = {Sebek, Jiri and Knaanie, Roie and Albee, Brian and Potma, Eric O. and R Benny Gerber}
}
@article { ISI:000324475105118,
	title = {Atmospheric particle formation and growth from methanesulfonic acid and amines},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {243},
	year = {2012},
	note = {11th International Biorelated Polymer Symposium / 243rd National Spring Meeting of the American-Chemical-Society (ACS), San Diego, CA, MAR 25-29, 2012},
	month = {MAR 25},
	publisher = {Amer Chem Soc, Div Polymer Chem Inc; Amer Chem Soc},
	issn = {0065-7727},
	author = {Dawson, Matt L. and Varner, Mychel E. and Perraud, Veronique and Ezell, Michael J. and Wingen, Lisa M. and Gerber, R. B. and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000303173800014,
	title = {Computational Studies of Protonated beta-D-Galactose and Its Hydrated Complex: Structures, Interactions, Proton Transfer Dynamics, and Spectroscopy},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
	volume = {116},
	year = {2012},
	month = {APR 26},
	pages = {4851-4859},
	abstract = {We present an exploration of proton transfer dynamics in a monosaccharide, based upon ab initio molecular dynamic (AIMD) simulations, conducted {\textquoteleft}{\textquoteleft}on-the-fly{\textquoteright}{\textquoteright}, in beta-D-galactose-H+ (beta Gal-H+) and its singly hydrated complex, beta Gal-H+-H2O. Prior structural calculations identify O6 as the preferred protonation site for O-methyl alpha-D-galactopyranoside, but the beta-anomeric configuration favors the inversion of the pyranose ring from the C-4(1) chair configuration, to C-1(4), and the formation of proton bridges to the (axial) O1 and O3 sites. In the hydrated complex, however, the proton bonds to the water molecule inserted between the O6 and Ow sites, and the ring retains its original C-4(1) conformation, supported by a circular network of co-operatively linked hydrogen bonds. Two distinct proton transfer processes, operating over a time scale of 10 ps, have been identified in beta Gal-H+ at 500 K One of them leads to chemical reaction and the formation of an oxacarbenium ion (accompanied by the loss of an H2O molecule). In the hydrated complex, beta Gal-H+-H2O, this reaction is suppressed, and the proton transfer, which involves multiple jumps between the sugar and the H2O creates an H3O+ ion, relevant, perhaps, to the reactivity of protonated sugars both in the gas and condensed phases. Anticipating future spectroscopic investigations, the vibrational spectra of beta Gal-H+ and beta Gal-H+-H2O have also been computed through AIMD simulations conducted at average temperatures of 300 and 40 K and also through vibrational self-consistent field (VSCF) calculations at 0 K},
	issn = {1520-6106},
	doi = {10.1021/jp3028325},
	author = {Xie, Hong-bin and Jin, Lin and Rudic, Svemir and Simons, John P. and R Benny Gerber}
}
@article { ISI:000301931800009,
	title = {Decomposition mechanisms and dynamics of N-6: Bond orders and partial charges along classical trajectories},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {531},
	year = {2012},
	month = {APR 2},
	pages = {46-51},
	abstract = {Ab initio molecular dynamics (AIMD) simulations using B3LYP combined with Natural Bond Orbitals (NBO) analysis of partial charges and bond orders along trajectories are used to study the decomposition dynamics of three theoretically known isomers of N-6. The results show that significant changes in bonding and in charge distribution occur in intervals of about 10 fs during the process. The decomposition of one isomer proceeds in two steps through a retro Diels Alder (RDA) mechanism while the other isomers decompose to 3 N-2 directly. It is suggested that this approach may provide useful insights into reactions in general. (C) 2012 Elsevier B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2012.01.088},
	author = {Barak Hirshberg and R Benny Gerber}
}
@article { ISI:000304474700011,
	title = {Femtosecond timescale deactivation of electronically excited peroxides at ice surfaces},
	journal = {MOLECULAR PHYSICS},
	volume = {110},
	year = {2012},
	pages = {605-617},
	abstract = {Peroxides are ubiquitous in the atmosphere and their photochemistry at ice surfaces is important. Here the primary steps following photoexcitation of methyl hydroperoxide (MHP) on ice particles are investigated using the MNDO method that describes semiempirically multiple electronic states and treats non-adiabatic dynamical transitions between them by surface hopping. Results are compared with the isolated MHP. Important findings are as follows. (1) Ice catalyzes the deactivation of MHP from the excited state to the ground state. (2) The deactivation process takes place on a femtosecond timescale and is followed by dissociation into fragments. (3) Recombination of fragments occurs to a small extent on ice, but not for the isolated peroxide.},
	issn = {0026-8976},
	doi = {10.1080/00268976.2012.666279},
	author = {Shemesh, Dorit and R Benny Gerber}
}
@article { ISI:000301931800010,
	title = {{{Hydration of cellobiose: Structure and dynamics of cellobiose -(H2O)(n)},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {531},
	year = {2012},
	month = {APR 2},
	pages = {52-58},
	abstract = {Solvation of beta-cellobiose isomers, cis and trans, in increasingly larger water clusters, is examined here by means of ab initio dynamics. A previously suggested hydration motif, based on a cluster with 2 waters, provides a stable nucleation center for growth of the larger cluster. Key results: (a) the cis form is energetically favored throughout the cluster size range; (b) cis conformer exhibits surfactant properties while (c) trans is better enveloped by water. Water organization at the sugar surface, is significantly different in the two isomers. Rotamer transitions, observed in the isolated sugar at 300 K, are inhibited by the incomplete hydration shell. Published by Elsevier B.V.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2012.02.019},
	author = {Pincu, Madeleine and R Benny Gerber}
}
@article { ISI:000307648700007,
	title = {Interaction and reaction of the hydroxyl ion with beta-D-galactose and its hydrated complex: an ab initio molecular dynamics study},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {14},
	year = {2012},
	pages = {12086-12089},
	abstract = {The interaction of OH- with the sugar beta-D-galactose is studied computationally, with Ab Initio Molecular Dynamics (AIMD) as the prime tool. The main findings are: (1) the OH- abstracts a proton from the sugar in a barrier-less process, yielding H2O and a Deprotonated beta-D-Galactose anion, (Dep-beta-D-G)(-). (2) This reaction can be reversed when two additional H2O molecules are present in the sugar. (3) At 500 K, a ring-opening reaction occurs in (Dep-beta-D-G)(-) within a timescale of 10 ps. The (neutral) sugar itself is stable over this timescale, and well beyond. This indicates that OH- can catalyze the degradation of beta-D-galactose. Implications of this process are briefly discussed.},
	issn = {1463-9076},
	doi = {10.1039/c2cp41593c},
	author = {Xie, Hong-bin and R Benny Gerber}
}
@article { ISI:000303437900009,
	title = {Mechanism and electronic transition in the Cl + O-3 -> ClO + O-2 reaction: On the fly dynamics simulations with multi-reference potentials},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {535},
	year = {2012},
	month = {MAY 11},
	pages = {44-48},
	abstract = {A mechanistic study of the reaction Cl + O-3 -> ClO + O-2 at the high level of multi-reference DET-MRPT2 theory for both the static reaction path and the dynamics is presented. It is found that a spin-flip takes place along the computed dynamical path, a point neglected in previous studies. The time scale of the spin-flip is estimated from the dynamics. The algorithmic improvements that make possible the high-level multi-reference dynamics simulation are briefly discussed. (C) 2012 Elsevier B. V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2012.03.068},
	author = {Kalinowski, Jaroslaw and Rasanen, Markku and Gerber, Robert Benny}
}
@article { ISI:000308929300005,
	title = {Migration and chemical reaction of H+ in protonated beta-galactose},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {14},
	year = {2012},
	pages = {13522-13526},
	abstract = {Equilibrium structures for a proton on beta-D-galactose and transition states for proton hopping are computed. Also, Ab Initio Molecular Dynamics (AIMD) simulations are carried out. All calculations used B3LYP potentials with dispersion. At 40 K, proton hopping between sites is of near microsecond timescale. At 300 K, the proton migrates across the sugar on a sub-picosecond timescale. At 500 K, the proton reacts with the sugar to produce H2O. Implications for sugar chemistry are discussed.},
	issn = {1463-9076},
	doi = {10.1039/c2cp41766a},
	author = {Jin, Lin and R Benny Gerber}
}
@article { ISI:000307645400006,
	title = {Protonated sugars: vibrational spectroscopy and conformational structure of protonated O-methyl alpha-D-galactopyranoside},
	journal = {MOLECULAR PHYSICS},
	volume = {110},
	year = {2012},
	pages = {1609-1615},
	abstract = {{\textquoteleft}Bridging{\textquoteright} protons provide a common structural motif in biological assemblies such as proton wires and proton-bound dimers. Here we present a {\textquoteleft}proof-of-principle{\textquoteright} computational and vibrational spectroscopic investigation of an {\textquoteleft}intra-molecular proton-bound dimer,{\textquoteright} O-methyl alpha-D-galactopyranoside (alpha MeGal-H+), generated in the gas phase through photo-ionisation of its complex with phenol in a molecular beam. Its vibrational spectrum corresponds well with a classical molecular dynamics simulation conducted {\textquoteleft}on-the-fly{\textquoteright} and also with the lowest-energy structures predicted by DFT and ab initio calculations. They reveal proton-bound structures that bridge neighbouring pairs of oxygen atoms, preferentially O6 and O4, linked together within the carbohydrate scaffold. Motivated by the possibility of an entry into the microscopic mechanism of its acid (or enzyme)-catalysed hydrolysis, we also report the corresponding predictions for its singly hydrated complex.},
	issn = {0026-8976},
	doi = {10.1080/00268976.2012.660206},
	author = {Rudic, Svemir and Xie, Hong-bin and R Benny Gerber and Simons, John P.}
}
@article { ISI:000305444100035,
	title = {Absorption Spectra and Photolysis of Methyl Peroxide in Liquid and Frozen Water},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {116},
	year = {2012},
	month = {JUN 21},
	pages = {6068-6077},
	abstract = {Methyl peroxide (CH3OOH) is commonly found in atmospheric waters and ices in significant concentrations. It is the simplest organic peroxide and an important precursor to hydroxyl radical. Many studies have examined the photochemical behavior of gaseous CH3OOH; however, the photochemistry of liquid and frozen water solutions is poorly understood. We present a series of experiments and theoretical calculations designed to elucidate the photochemical behavior of CH3OOH dissolved in liquid water and ice over a range of temperatures. The molar extinction coefficients of aqueous CH3OOH are different from the gas phase, and they do not change upon freezing. Between -12 and 43 degrees C, the quantum yield of CH3OOH photolysis is described by the following equation: Phi(T) = exp((-2175 +/- 448)1/T) + 7.66 +/- 1.56). We use on-the-fly ab initio molecular dynamics simulations to model structures and absorption spectra of a bare CH3OOH molecule and a CH3OOH molecule immersed inside 20 water molecules at 50, 200, and 220 K. The simulations predict large sensitivity in the absorption spectrum of CH3OOH to temperature, with the spectrum narrowing and shifting to the blue under cryogenic conditions because of constrained dihedral motion around the O-O bond. The shift in the absorption spectrum is not observed in the experiment when the CH3OOH solution is frozen suggesting that CH3OOH remains in a liquid layer between the ice grains. Using the extinction coefficients and photolysis quantum yields obtained in this work, we show that under conditions with low temperatures, in the presence of clouds with a high liquid-water content and large solar zenith angles, the loss of CH3OOH by aqueous photolysis is responsible for up to 20\% of the total loss of CH3OOH due to photolysis. Gas phase photolysis of CH3OOH dominates under all other conditions.},
	issn = {1089-5639},
	doi = {10.1021/jp211304v},
	author = {Epstein, Scott A. and Shemesh, Dorit and Tran, Van T. and Nizkorodov, Sergey A. and R Benny Gerber}
}
@article { ISI:000308199600001,
	title = {Intrinsic lifetimes and kinetic stability in media of noble-gas hydrides},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {545},
	year = {2012},
	month = {AUG 30},
	pages = {1-8},
	abstract = {Noble-gas hydrides, generally prepared in noble-gas matrices, have fascinating chemical bonding and properties. However, very little is known on the kinetic stability of these compounds, and how it can be affected by different molecular environments and conditions. In this Letter, recent computational and experimental results bearing on this topic are discussed and analyzed. For the important case of HXeOH, there appears to be a gap between the predicted long lifetime for the isolated molecule and much shorter lifetime observed experimentally in a Xe matrix. Understanding of this gap is an important challenge in this field. (C) 2012 Elsevier B. V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2012.05.069},
	author = {R Benny Gerber and Tsivion, Ehud and Khriachtchev, Leonid and Rasanen, Markku}
}
@article { ISI:000308720500009,
	title = {Isomerization and ionization of N2O4 on model ice and silica surfaces},
	journal = {CHEMICAL PHYSICS},
	volume = {405},
	year = {2012},
	month = {SEP 11},
	pages = {52-59},
	abstract = {Isomerization and ionization of N2O4 on model ice and silica surfaces, hypothesized as key steps in atmospheric HONO formation, were studied using B3LYP and MP2 methods. The models employed are (H2O)(20) for ice and Si8O16H12 for silica. It is found that dangling surface -OH bonds play a key role in the isomerization to generate the {\textquoteleft}active{\textquoteright}, asymmetric ONONO2. However, the computed barrier is high. Potential catalytic effects due to additional water molecules or local heating caused by photoabsorption are discussed. The results suggest that the isomerization of N2O4 into the active ONONO2 form on a variety of tropospheric surfaces having dangling -OH bonds should be considered in heterogeneous NOx chemistry. (C) 2012 Elsevier B.V. All rights reserved.},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2012.06.006},
	author = {Lignell, Hanna and Varner, Mychel E. and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000311460400005,
	title = {Monosaccharide-Water Complexes: Vibrational Spectroscopy and Anharmonic Potentials},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {116},
	year = {2012},
	month = {NOV 22},
	pages = {11088-11094},
	abstract = {Ab initio vibrational self-consistent field (VSCF) calculations are used to predict-the vibrational spectra of an extended series of monosaccharide center dot D2O complexes, including glucose; galactose, mannose, xylose, and fucose in their alpha and beta anomeric; forms, and Compared with recently published experimental data for T their (phenyl-tagged) complexes. Anharmonic VSCF-PT2 frequencies are calculated directly, using ab initio hybrid HF/MP2 potentials, to assess their accuracy in reproducing the vibrational anharmonicities and provide a more rigorous basis for vibrational and structural assignments. The average discrepancies between the calculated and experimental frequencies are similar to 1.0-1.5\%, and the first-principles spectroscopic calculations, free of any empirical scaling, yield results: of high accuracy. They encourage confidence in their future application. to the assignment of other carbohydrate systems, both free and complexed, and an improved understanding of their intra- and intermolecular carbohydrate interactions.},
	issn = {1089-5639},
	doi = {10.1021/jp303080k},
	author = {Jin, Lin and Simons, John P. and R Benny Gerber}
}
@article { ISI:000312170600001,
	title = {NOx Reactions on Aqueous Surfaces with Gaseous HCl: Formation of a Potential Precursor to Atmospheric Cl Atoms},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
	volume = {3},
	year = {2012},
	month = {DEC 6},
	pages = {3405-3410},
	abstract = {Chlorine atoms are highly reactive free radicals known to catalyze ozone depletion in the stratosphere and organic oxidation in the troposphere. They are readily produced photolytically upon irradiation of some stable Cl containing species, for instance, nitrosyl chloride, ClNO. We predict the formation of ClNO using ab initio molecular dynamics (AIMD) simulations of an NO2 dimer on the surface of a thin film of water upon which gaseous HCl impinges. The reactant is chloride ion formed when HCl ionizes on the water film. The same mechanism for ClNO production may occur in humid environments when ONONO2 (the asymmetric NO2 dimer examined here) comes in contact with either HCl or sea salt. The film of water serves to (1) stabilize ONONO2 on the film surface so that it is localized and physically accessible for reaction, (2) provide the medium to ionize HCl, and (3) activate ONONO2 making it more susceptible to nucleophilic attack by chloride. This substitution/elimination mechanism is new for NOx chemistry on thin water films and could not be derived from studies on small clusters.},
	issn = {1948-7185},
	doi = {10.1021/jz3014985},
	author = {Hammerich, Audrey Dell and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000311576300028,
	title = {Simplified mechanism for new particle formation from methanesulfonic acid, amines, and water via experiments and ab initio calculations},
	journal = {PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA},
	volume = {109},
	year = {2012},
	month = {NOV 13},
	pages = {18719-18724},
	abstract = {Airborne particles affect human health and significantly influence visibility and climate. A major fraction of these particles result from the reactions of gaseous precursors to generate low-volatility products such as sulfuric acid and high-molecular weight organics that nucleate to form new particles. Ammonia and, more recently, amines, both of which are ubiquitous in the environment, have also been recognized as important contributors. However, accurately predicting new particle formation in both laboratory systems and in air has been problematic. During the oxidation of organosulfur compounds, gas-phase methanesulfonic acid is formed simultaneously with sulfuric acid, and both are found in particles in coastal regions as well as inland. We show here that: (i) Amines form particles on reaction with methanesulfonic acid, (ii) water vapor is required, and (iii) particle formation can be quantitatively reproduced by a semiempirical kinetics model supported by insights from quantum chemical calculations of likely intermediate clusters. Such an approach may be more broadly applicable in models of outdoor, indoor, and industrial settings where particles are formed, and where accurate modeling is essential for predicting their impact on health, visibility, and climate.},
	issn = {0027-8424},
	doi = {10.1073/pnas.1211878109},
	author = {Dawson, Matthew L. and Varner, Mychel E. and Perraud, Veronique and Ezell, Michael J. and R Benny Gerber and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000291982801728,
	title = {Computaional studies of saccharide hydration: Spectroscopy, structure and dynamics},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {241},
	year = {2011},
	note = {241st National Meeting and Exposition of the American-Chemical-Society (ACS), Anaheim, CA, MAR 27-31, 2011},
	month = {MAR 27},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Pincu, Madeleine and Xie, Hongbin and Lin, Jin and Brauer, Brina and Simons, John P. and Bar, Ilana and Cocinero, Emilio and Mayorkas, Nitzan and Buch, Victoria and Gerber, Robert B.}
}
@article { ISI:000289955000013,
	title = {Conformational transitions of glycine induced by vibrational excitation of the O-H stretch},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {13},
	year = {2011},
	pages = {8715-8722},
	abstract = {Vibrational energy flow and conformational transitions following excitation of the OH stretching mode of the most stable conformer of glycine are studied by classical trajectories. {\textquoteleft}{\textquoteleft}On the fly{\textquoteright}{\textquoteright} simulations with the PM3 semiempirical electronic structure method for the potential surface are used. Initial conditions are selected to correspond to the v = 1 excitation of the OH stretch. The main findings are: (1) An an equilibrium-like ratio is established between the populations of the 3 lowest-lying conformers after about 10 picoseconds. (2) There is a high probability throughout the 150 ps of the simulations for finding the molecule in geometries far from the equilibrium structures of the lowest-energy conformers. (3) Energy from the initial excited OH (v = 1) stretch flows preferentially to 5 other vibrational modes, including the bending motion of the H atom. (4) RRK theory yields conformational transition rates that deviate substantially from the classical trajectory results. Possible implication of these results for vibrational energy flow and conformational transitions in small biological molecules are discussed.},
	issn = {1463-9076},
	doi = {10.1039/c0cp01385d},
	author = {Shmilovits-Ofir, Michaela and Miller, Yifat and R Benny Gerber}
}
@article { ISI:000291982803902,
	title = {Dynamics of nitrous acid formation in (NO+)(NO3-)-water clusters},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {241},
	year = {2011},
	note = {241st National Meeting and Exposition of the American-Chemical-Society (ACS), Anaheim, CA, MAR 27-31, 2011},
	month = {MAR 27},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Varner, Mychel E. and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000291982801697,
	title = {Gas phase spectroscopy of hydrated carbohydrates: The anomeric effect laid bare},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {241},
	year = {2011},
	note = {241st National Meeting and Exposition of the American-Chemical-Society (ACS), Anaheim, CA, MAR 27-31, 2011},
	month = {MAR 27},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Simons, John P. and Mayorkas, Nitzan and Cocinero, Emilio J. and Rudic, Svemir and R Benny Gerber and Davis, Benjamin G.}
}
@article { ISI:000293460400008,
	title = {Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {13},
	year = {2011},
	pages = {12724-12733},
	abstract = {First-principles anharmonic vibrational calculations are carried out for the Raman spectrum of the C-H stretching bands in dodecane, and for the C-D bands in the deuterated molecule. The calculations use the Vibrational Self-Consistent Field (VSCF) algorithm. The results are compared with liquid-state experiments, after smoothing the isolated-molecule sharp-line computed spectra. Very good agreement between the computed and experimental results is found for the two systems. The combined theoretical and experimental results provide insights into the spectrum, elucidating the roles of symmetric and asymmetric CH(3) and CH(2) hydrogenic stretches. This is expected to be very useful for the interpretation of spectra of long-chain hydrocarbons. The results show that anharmonic effects on the spectrum are large. On the other hand, vibrational degeneracy effects seem to be rather modest at the resolution of the experiments. The degeneracy effects may have more pronounced manifestations in higher-resolution experiments. The results show that first-principles anharmonic vibrational calculations for hydrocarbons are feasible, in good agreement with experiment, opening the way for applications to many similar systems. The results may be useful for the analysis of CARS imaging of lipids, for which dodecane is a representative molecule. It is suggested that first-principles vibrational calculations may be useful also for CARS imaging of other systems.},
	issn = {1463-9076},
	doi = {10.1039/c1cp20618d},
	author = {Sebek, Jiri and Pele, Liat and Potma, Eric O. and R Benny Gerber}
}
@article { ISI:000296203500047,
	title = {Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {13},
	year = {2011},
	pages = {19601-19606},
	abstract = {Noble-gas hydrides such as HXeCCH are prepared in cryogenic noble-gas matrices where they are stable. Molecular dynamics simulations reported here predict that HXeCCH is chemically stable in clusters of acetylene, and that stability prevails for temperatures of at least 150 K, at which the clusters are liquid-like. The HXeCCH(C(2)H(2))(n) clusters are studied for sizes up to n = 7. Ab Initio Molecular Dynamics trajectories of 10 ps duration are computed using BLYP-D DFT potential. The liquid-like nature of the system at 150 K is reflected in large amplitude motion of intermolecular distances and orientations. In addition, structures, energetics, NBO charges and bonding analysis at equilibrium are also reported. Complexation is found to be energetically favorable, and to increase the stability of the HXeCCH molecule. The significance of the existence of stable liquid-like complexes of noble-gas hydrides is discussed.},
	issn = {1463-9076},
	doi = {10.1039/c1cp22607j},
	author = {Tsivion, Ehud and R Benny Gerber}
}
@article { ISI:000291982806805,
	title = {Structure, isomerization, and ionization of N2O4 on liquid water, ice, and silica surfaces},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {241},
	year = {2011},
	note = {241st National Meeting and Exposition of the American-Chemical-Society (ACS), Anaheim, CA, MAR 27-31, 2011},
	month = {MAR 27},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Lignell, Hanna and Finlayson-Pitts, Barbara J. and Gerber, Robert Benny}
}
@article { ISI:000299378302262,
	title = {Effects of water on atmospheric processes studied using ab initio molecular dynamics simulations},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {242},
	year = {2011},
	note = {242nd National Meeting of the American-Chemical-Society (ACS), Denver, CO, AUG 28-SEP 01, 2011},
	month = {AUG 28},
	publisher = {Amer Chem Soc (ACS)},
	issn = {0065-7727},
	author = {Varner, Mychel E. and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000299378306117,
	title = {Formation and growth of particles in air: New insights from laboratory studies},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {242},
	year = {2011},
	note = {242nd National Meeting of the American-Chemical-Society (ACS), Denver, CO, AUG 28-SEP 01, 2011},
	month = {AUG 28},
	publisher = {Amer Chem Soc (ACS)},
	issn = {0065-7727},
	author = {Finlayson-Pitts, Barbara J. and Perraud, Veronique and Ezell, Michael J. and Dawson, Matthew L. and Varner, Mychel E. and R Benny Gerber}
}
@article { ISI:000294146400020,
	title = {Isotopic Hydration of Cellobiose: Vibrational Spectroscopy and Dynamical Simulations},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {115},
	year = {2011},
	month = {SEP 1},
	pages = {9498-9509},
	abstract = {The conformation and structural dynamics of cellobiose, one of the fundamental building blocks in nature, its C4{\textquoteright} epimer, lactose, and their microhydrated complexes, isolated in the gas phase, have been explored through a combination of experiment and theory. Their structures at low temperature have been determined through double resonance, IR-UV vibrational spectroscopy conducted under molecular beam conditions, substituting D2O for H2O to separate isotopically, the carbohydrate (OH) bands from the hydration (OD) bands. Car-Parrinello (CP2K) simulations, employing dispersion corrected density functional potentials and conducted {\textquoteleft}{\textquoteleft}on-the-fly{\textquoteright}{\textquoteright} from similar to{\textendash}{\textquoteright}20 to similar to 300 K., have been used to explore the consequences of raising the temperature. Comparisons between the experimental data, an harmonic vibrational self-consistent field calculations based upon ab initio potentials, and the CP2K simulations have established the role of anharmonicity; the reliability of classical molecular dynamics predictions of the vibrational spectra of carbohydrates and the accuracy of the dispersion corrected (BLYP-D) force fields employed; the structural consequences of increasing hydration; and the dynamical consequences of increasing temperature. The isolated and hydrated cellobiose and lactose units both present remarkably rigid structures: their glycosidic linkages adopt a {\textquoteleft}{\textquoteleft}cis{\textquoteright}{\textquoteright} (anti-phi and syn-psi) conformation bound by inter-ring hydrogen bonds. This conformation is maintained when the temperature is increased to similar to 300 K and it continues to continus to be maintained when the cellobiose(or lactose) unit is hydrated by one or two explicitly bound water molecules. Despite individual-fluctuations in the intra- and intermolecular hydrogen bonding pattern and some local structural motions, the water molecules remain locally bound and the isolated carbohydrates remain trapped within the cis potential well. The Car-Parrinello dynamical simulations do not suggest any accessible pathway to the trans conformations that are formed in aqueous solution and are widespread in nature.},
	issn = {1089-5639},
	doi = {10.1021/jp112109p},
	author = {Pincu, Madeleine and Cocinero, Emilio J. and Mayorkas, Nitzan and Brauer, Brina and Davis, Benjamin G. and R Benny Gerber and Simons, John P.}
}
@article { ISI:000290531000002,
	title = {A New Hybrid Algorithm for Finding the Lowest Minima of Potential Surfaces: Approach and Application to Peptides},
	journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
	volume = {32},
	year = {2011},
	month = {JUL 15},
	pages = {1785-1800},
	abstract = {A new algorithm is presented for finding the global minimum, and other low-lying minima, of a potential energy surface (PES) of biological molecules. The algorithm synergetically combines three well-known global optimization methods: the diffusion equation method (DEM), which involves smoothing the PES; a simulated annealing (SA) algorithm; and evolutionary programming (EP), whose population-oriented approach allows for a parallel search over different regions of the PES. Tests on five peptides having between 6 and 9 residues show that the code implementing the new combined algorithm is efficient and is found to outperform the constituent methods, DEM and SA. Results of the algorithm, in the gas phase and with the GBSA implicit solvent model, are compared with crystallographic data for the test peptides; good accord is found in all cases. Also, for all but one of the examples, our hybrid algorithm finds a minimum deeper than those obtained by a very extensive scan. TINKERs implementation of the OPLS-AA force field is employed for the structure prediction. The results show that the new algorithm is a powerful structure predictor, when a reliable potential function is available. Our implementation of the algorithm is time-efficient, and requires only modest computational resources. Work is underway on applications of the new algorithm to structural prediction of proteins and other biological macro-molecules. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1785-1800, 2011},
	issn = {0192-8651},
	doi = {10.1002/jcc.21755},
	author = {Goldstein, Moshe and Fredj, Erick and R Benny Gerber}
}
@article { ISI:000295997500041,
	title = {Proton Transfer and Dissociation of GlyLysH(+) following O-H and N-H Stretching Mode Excitations: Dynamics Simulations},
	journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {133},
	year = {2011},
	month = {OCT 19},
	pages = {16510-16517},
	abstract = {Proton transfer and dissociation processes following excitation of the OH or NH stretching modes of the proton-bound complex GlyLysH(+) are studied by classical trajectories. {\textquoteleft}{\textquoteleft}On the fly{\textquoteright}{\textquoteright} simulations with the PM3 semi-empirical electronic structure method for the potential surface are used. Initial conditions are sampled to correspond to the v=1 excited state of the OH or NH stretching modes. Five different conformers of the complex are studied as initial structures. The main findings are (1) Photoinduced proton transfer is on the picosecond time scale. (2) Proton transfer is much faster than the processes of dissociation. (3) Proton transfer involves different sites. Most trajectories show sequences of two proton transfer events. (4) The proton transfer events show high selectivity with regard to the initially excited vibration and the initial structure. (5) Photodissociation of the complex occurs on a typical time scale of 100 ps. (6) Conformational transitions are found to be often faster than proton transfer. These results have implications for the mass spectrometry of complexes, for dynamics of proton wires, and for proton migration in proteins.},
	issn = {0002-7863},
	doi = {10.1021/ja205634b},
	author = {Shmilovits-Ofir, Michaela and R Benny Gerber}
}
@article { ISI:000295831700018,
	title = {Raman and infrared spectra of cellobiose in the solid state: What can be learned from single-molecule calculations?},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {514},
	year = {2011},
	month = {OCT 6},
	pages = {284-290},
	abstract = {Fourier-transform infrared and Raman scattering spectra of solid cellobiose are measured. The monitored spectra are compared to vibrational spectra of isolated cellobiose, computed by the vibrational self-consistent field (VSCF) method and from classical molecular dynamics (MD) simulations. Partial agreement is found between the measured and calculated features, allowing interpretation of parts of the spectra in terms of single-molecule calculations. Deviations between the measured spectra and the calculated ones could be due to environment effects on the molecule, not included in the model, or due to errors in the vibrational methods used. Future investigations of this issue seem desirable. (C) 2011 Elsevier B. V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2011.08.082},
	author = {Xie, Hong-bin and Pincu, Madeleine and Brauer, Brina and R Benny Gerber and Bar, Ilana}
}
@article { ISI:000296551300002,
	title = {Raman and IR spectra of butane: Anharmonic calculations and interpretation of room temperature spectra},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {515},
	year = {2011},
	month = {OCT 17},
	pages = {7-12},
	abstract = {First-principles anharmonic calculations are carried out for the IR and Raman spectra of the C-H stretching bands in butane. The calculations use the Vibrational Self-Consistent Field (VSCF) algorithm. The results are compared with gas-state experiments. Very good agreement between the computed and experimental results is found. Theory is successful also in computing a weak peak which is caused by combination transitions. The B3LYP potential surface is found superior to MP2, though both methods give good accord with experiment. The theoretical results provide an understanding of the role of different modes in the spectra of hydrocarbons. (C) 2011 Elsevier B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2011.09.015},
	author = {Pele, Liat and Sebek, Jiri and Potma, Eric O. and R Benny Gerber}
}
@article { ISI:000298330400016,
	title = {Reaction of OH and NO at Low Temperatures in the Presence of Water: the Role of Clusters},
	journal = {ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY \& CHEMICAL PHYSICS},
	volume = {225},
	year = {2011},
	month = {OCT},
	pages = {1129-1144},
	abstract = {There has been a lot of speculation about the role of water in gas phase reactions involving neutrals, radicals and ions. The reaction of NO and OH has attracted a lot of attention in the past due to its relevance for ozone chemistry in the atmosphere. In the present contribution we report low temperature measurements of the recombination of OH and NO at low temperatures in Laval nozzle expansions between 300 and 60 K. We find an increase of the bimolecular rate constant in the presence of water of up to 40\%. This effect has been attributed to water molecules acting either as an efficient collider releasing energy from the intermediate (in collisions) or which is more likely for the present experimental conditions - as a cluster partner of the reaction intermediate HONO that also dissipates energy via cluster dissociation, which can in turn both stabilize the reaction intermediate, decrease back reaction to OH and NO, and enhance finally the overall reaction to the products. The supersaturation of water vapor in the cold Laval nozzle expansion strongly favors the formation of clusters in the nozzle throat; their exact concentration is, however, difficult to estimate due to non-equilibrium conditions. The possible role of clusters in the recombination of OH and NO is investigated using ab initio molecular dynamics calculations. Beyond the reaction intermediate HONO and intramolecular proton transfer events also transient HOON was observed in the theoretical study.},
	issn = {0942-9352},
	doi = {10.1524/zpch.2011.0181},
	author = {Liessmann, Matthias and Miller, Yifat and R Benny Gerber and Abel, Bernd}
}
@article { ISI:000291338800001,
	title = {Tributes to Victoria Buch},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {115},
	year = {2011},
	month = {JUN 16},
	pages = {5709-5714},
	issn = {1089-5639},
	doi = {10.1021/jp202297m},
	author = {R Benny Gerber}
}
@article { ISI:000291338800017,
	title = {Vibrational Spectra of alpha-Glucose, beta-Glucose, and Sucrose: Anharmonic Calculations and Experiment},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {115},
	year = {2011},
	month = {JUN 16},
	pages = {5859-5872},
	abstract = {The anharmonic vibrational spectra of alpha-D-glucose, beta-D-glucose, and sucrose are computed by the vibrational self-consistent field (VSCF) method, using potential energy surfaces from electronic structure theory, for the lowest energy conformers that correspond to the gas phase and to the crystalline phase, respectively. The results are compared with ultraviolet-infrared (UV-IR) spectra of phenyl beta-D-glucopyranoside in a molecular beam, with literature results for sugars in matrices and with new experimental data for the crystalline state. Car-Parrinello dynamics simulations are also used to study temperature effects on the spectra of alpha-D-glucose and beta-D-glucose and to predict their vibrational spectra at 50, 150, and 300 K The effects of temperature on the spectral features are analyzed and compared with results of the VSCF calculations conducted at OK. The main results include: (i) new potential surfaces, constructed from Hartree-Fock, adjusted to fit harmonic frequencies from Moller-Plesset (MP2) calculations, that give very good agreement with gas phase, matrix, and solid state spectra; (ii) computed infrared spectra of the crystalline solid of alpha-glucose, which are substantially improved by including mimic groups that represent the effect of the solid environment on the sugar; and (iii) identification of a small number of combination-mode transitions, which are predicted to be strong enough for experimental observation. The results are used to assess the role of anharmonic effects in the spectra of the sugars in isolation and in the solid state and to discuss the spectroscopic accuracy of potentials from different electronic structure methods.},
	issn = {1089-5639},
	doi = {10.1021/jp110043k},
	author = {Brauer, Brina and Pincu, Madeleine and Buch, Victoria and Bar, Ilana and Simons, John. P. and R Benny Gerber}
}
@article { ISI:000298115500008,
	title = {Structures of the xylose-water complex: Energetics, transitions between conformers and spectroscopy},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {518},
	year = {2011},
	month = {DEC 15},
	pages = {49-54},
	abstract = {Structure optimization, ab initio molecular dynamics (AIMD) simulation of transitions between structures, vibrational self-consistent field (VSCF) calculations of vibrational spectra and infrared ion dip (IRID) experiments have been used to explore the potential energy landscape of isomeric xylose center dot H2O (and D2O). The VSCF predictions are in close correspondence with the experimental data but the spectra associated with their two low energy isomers are too similar to permit an unequivocal structural assignment. At cryogenic temperatures several low energy isomers could be {\textquoteleft}frozen in{\textquoteright} but at 300 K the AIMD simulations predict rapid transitions between them and in consequence, a highly fluxional system. (C) 2011 Published by Elsevier B.V.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2011.11.008},
	author = {Jin, Lin and Simons, John P. and R Benny Gerber}
}
@article { ISI:000276096800018,
	title = {Catalytic Role for Water in the Atmospheric Production of ClNO},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {114},
	year = {2010},
	month = {APR 8},
	pages = {4609-4618},
	abstract = {High level ab initio calculations of clusters comprised of water, HCl, and ON-ONO2 are used to study nitrosyl chloride (ClNO) formation in gas phase water clusters, which are also mimics for thin water films present at environmental interfaces. Two pathways are considered, direct formation from the reaction of gaseous HCl with ON-ONO2 and an indirect pathway involving the hydrolysis of ON-ONO2 to form HONO, followed by the reaction of HONO with HCl to form ClNO. Surprisingly, direct formation of ClNO is found to be the dominant channel in the presence of water despite the possibility of a competing hydrolysis of ON-ONO2 to form HONO. A single water molecule effectively catalyzes the ON-ONO2 + HCl reaction, and in the presence of two or more water molecules the reaction to form ClNO becomes spontaneous. Direct formation of ClNO is fast at room and ice temperatures, indicating the possible significance of this pathway for chlorine activation chemistry in both the polar and midlatitude troposphere, in volcanic plumes and indoors. The reaction enthalpies, activation energies, and rate constants for all studied reactions are reported. The results are discussed in light of recent experiments.},
	issn = {1089-5639},
	doi = {10.1021/jp912155a},
	author = {Njegic, Bosiljka and Raff, Jonathan D. and Finlayson-Pitts, Barbara J. and Gordon, Mark S. and R Benny Gerber}
}
@article { ISI:000274578500015,
	title = {Hygroscopic Growth and Deliquescence of NaCl Nanoparticles Mixed with Surfactant SDS},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
	volume = {114},
	year = {2010},
	month = {FEB 25},
	pages = {2435-2449},
	abstract = {Several complementary experimental and theoretical methodologies were used to explore water uptake on sodium chloride (NaCl) particles containing varying amounts of sodium dodecyl sulfate (SDS) to elucidate the interaction of water with well-defined, environmentally relevant surfaces. Experiments probed the hygroscopic growth of mixed SDS/NaCl nanoparticles that were generated by electrospraying aqueous 2 g/L solutions containing SDS and NaCl with relative NaCl/SDS weight fractions of 0, 5, 11, 23, or 50 wt/wt \%. Particles with mobility-equivalent diameters of 14.0(+/- 0.2) nm were size selected and their hygroscopic growth was monitored by a tandem nano-differential mobility analyzer as a function of relative humidity (RH). Nanoparticles generated from 0 and 5 wt/wt \% Solutions deliquesced abruptly at 79.1 (+/- 1.0)\% RH. Both of these nanoparticle compositions had 3.1(+/- 0.5) monolayers of adsorbed surface water prior to deliquescing and showed good agreement with the Brunauer-Emmett-Teller and the Frenkel-Halsey-Hill isotherms. Above the deliquescence point, the growth curves could be qualitatively described by Kohler theory after appropriately accounting for the effect of the particle shape on mobility. The SDS/NaCl nanoparticles with larger SDS fractions displayed gradual deliquescence at a RH that was significantly lower than 79.1\%. All compositions of SDS/NaCl nanoparticles had monotonically Suppressed mobility growth factors (GF(m)) with increasing fractions of SDS in the electrosprayed solutions. The Zdanovskii-Stokes-Robinson model was used to estimate the actual fractions of SDS and NaCl in the nanoparticles; it suggested the nanoparticles were enhanced in SDS relative to their electrospray solution concentrations. X-ray photoelectron spectroscopy (XPS), FTIR, and AFM were consistent with SDS forming first a monolayer and then a crystalline phase around the NaCl core. Molecular dynamics simulations of water vapor interacting with SDS/NaCl slabs showed that SDS kinetically hinders the initial water uptake. Large binding energies of sodium methyl sulfate (SMS)-(NaCl)(4), H(2)O-(NaCl)(4), and SMS-H(2)O-(NaCl)(4) calculated at the MP2/cc-pVDZ level suggested that placing H(2)O in between NaCl and surfactant headgroup is energetically favorable. These results provide a comprehensive description of SDS/NaCl nanoparticles and their properties.},
	issn = {1520-6106},
	doi = {10.1021/jp909661q},
	author = {Harmon, Christopher W. and Grimm, Ronald L. and McIntire, Theresa M. and Peterson, Mark D. and Njegic, Bosiljka and Angel, Vanessa M. and Alshawa, Ahmad and Underwood, Joelle S. and Tobias, Douglas J. and R Benny Gerber and Gordon, Mark S. and Hemminger, John C. and Nizkorodov, Sergey A.}
}
@article { ISI:000281726800070,
	title = {Predicted compounds of radon with acetylene and water},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {12},
	year = {2010},
	pages = {11791-11794},
	abstract = {It is found that HRnCCH and HRnOH are metastable, chemically bound compounds of radon. These molecules are studied by multi-reference ab initio methods. Equilibrium geometry, NBO partial charges and bond orders, harmonic frequencies, are calculated. Intrinsic life-times are obtained by calculating the dissociation barriers and related partition functions, and by applying transition state theory. HRnCCH and HRnOH are found to be protected by an energy barrier of 2.1 and 0.79 eV, respectively. Using transition state theory, HRnOH is predicted to have a half-life of 1 h at about 230 K. HRnCCH is found to be kinetically stable at room temperature with its lifetime limited by the lifetime of the radioactive Rn atom. The significance of compound formation of radon with acetylene and water is discussed.},
	issn = {1463-9076},
	doi = {10.1039/c0cp00875c},
	author = {Tsivion, Ehud and R Benny Gerber}
}
@article { ISI:000275938200024,
	title = {Sugar-salt and sugar-salt-water complexes: structure and dynamics of glucose-KNO3-(H2O)(n)},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {12},
	year = {2010},
	pages = {3550-3558},
	abstract = {Molecular dynamics (MD) simulations are carried out for the complex of glucose with KNO3 and for complexes of the type glucose-KNO3-(H2O)(n), for n = 3 water molecules added to the system, charge separation into K+ and NO3- ions takes place; (4) for the sugar-water system with n = 11 water molecules all hydroxyl groups are hydrated with the glucose adopting a surface position, indicative of a surfactant property of the sugar; and (5) comparison of DL\_POLY with MP2/TZP structure predictions indicates that the empirical force field predicts global and local minimum structures reasonably well, but errs in giving the energy rankings of the different minima. The implications of the results on the effects of salts on saccharides are discussed.},
	issn = {1463-9076},
	doi = {10.1039/b925797g},
	author = {Pincu, Madeleine and Brauer, Brina and Gerber, Robert Benny and Buch, Victoria}
}
@article { ISI:000284738900039,
	title = {On the Mean Accuracy of the Separable VSCF Approximation for Large Molecules},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
	volume = {114},
	year = {2010},
	month = {DEC 9},
	pages = {20603-20608},
	abstract = {The separable VSCF approximation and the VSCF-PT2 method are extensively used for anharmonic vibrational spectroscopy calculations of large molecules. VSCF-PT2 uses second-order perturbation theory to correct the VSCF level, and is thus more accurate. It is shown by test calculations for a series of amino acids and peptides that the mean deviation of VSCF from VSCF-PT2 frequencies decreases for an increasing number of modes N, the decrease scaling roughly with log N. It is conjectured that the result is a manifestation of improved mean accuracy of VSCF as a mean-field approximation, a consequence of increased averaging with increasing numbers of modes. There is no systematic increase in VSCF accuracy with N for individual vibrational transitions. Increased accuracy of VSCF with N is found for certain groups of transitions, e.g., N-H stretches. The results are expected to be useful in choosing methods for spectroscopy calculations of extended systems such as large peptides, proteins, and nucleic acids.},
	issn = {1932-7447},
	doi = {10.1021/jp105066a},
	author = {Pele, Liat and R Benny Gerber}
}
@article { ISI:000276642100010,
	title = {Ultrafast photochemistry of methyl hydroperoxide on ice particles},
	journal = {PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA},
	volume = {107},
	year = {2010},
	month = {APR 13},
	pages = {6600-6604},
	abstract = {Simulations show that photodissociation of methyl hydroperoxide, CH(3)OOH, on water clusters produces a surprisingly wide range of products on a subpicosecond time scale, pointing to the possibility of complex photodegradation pathways for organic peroxides on aerosols and water droplets. Dynamics are computed at several excitation energies at 50 K using a semiempirical PM3 potential surface. CH(3)OOH is found to prefer the exterior of the cluster, with the CH(3)O group sticking out and the OH group immersed within the cluster. At atmospherically relevant photodissociation wavelengths the OH and CH(3)O photofragments remain at the surface of the cluster or embedded within it. However, none of the 25 completed trajectories carried out at the atmospherically relevant photodissociation energies led to recombination of OH and CH(3)O to form CH(3)OOH. Within the limited statistics of the available trajectories the predicted yield for the recombination is zero. Instead, various reactions involving the initial fragments and water promptly form a wide range of stable molecular products such as CH(2)O, H(2)O, H(2), CO, CH(3)OH, and H(2)O(2).},
	issn = {0027-8424},
	doi = {10.1073/pnas.0907922106},
	author = {Kamboures, M. A. and Nizkorodov, S. A. and Gerber, R. B.}
}
@article { ISI:000280580800015,
	title = {VSCF in internal coordinates and the calculation of anharmonic torsional mode transitions},
	journal = {CHEMICAL PHYSICS},
	volume = {373},
	year = {2010},
	month = {AUG 3},
	pages = {267-273},
	abstract = {The vibrational self-consistent field (VSCF) method assumes separability in normal modes in its usual version. However, the method fails in cases such as soft torsional modes which are better treated by angular variables. We develop VSCF equations based on the assumption of wave function separability in internal coordinates. To test the method, simple illustrative applications to small systems are provided: trans-HONO, cis-HONO, H2S2, and H2O2. The code directly uses points from ab initio calculations, and the method proves to be accurate for all types of transitions. For typical torsional transitions, the error in the computed frequency is smaller than that of VSCF in normal coordinates. The wave functions for the torsional mode are compared with the corresponding normal mode wave functions. The differences are substantial. The results are encouraging for extension of the model for large polyatomic systems. Work along these lines is in progress. (C) 2010 Elsevier B. V. All rights reserved.},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2010.05.025},
	author = {Suwan, Iyad and Gerber, R. B.}
}
@article { ISI:000263974800005,
	title = {Anharmonic Vibrational Spectroscopy Calculations for Proton-Bound Amino Acid Dimers},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {113},
	year = {2009},
	month = {MAR 12},
	pages = {1905-1912},
	abstract = {Results of anharmonic frequency calculations carried out for GlysLysH(+) and GlyGlyH(+) are presented and compared to gas phase electrospray ionization (ESI) spectroscopy experiments. Anharmonic frequencies are obtained via correlation-corrected vibrational self-consistent field (CC-VSCF) calculations. The potential used is based on the PM3 semiempirical electronic structure method, but improved by fitting to ab initio MP2 calculations at the harmonic level. The key results are as follows: (1) Hydrogens acting as intermolecular bridges have very anharmonic stretches whose frequencies cannot be reliably predicted by the harmonic approximation. An example is the carboxylate bound NH3+ stretch. (2) The computed anharmonic vibrational frequencies are in good agreement with experiment and provides a very large improvement over harmonic frequencies especially for OH and NH stretches. For example the calculated CC-VSCF frequencies of GlysLysH(+) and GlyGlyH(+) have overall average deviations of 1.35\% and 1.48\% only, respectively, from experiment. (3) The harmonic OH bond stretching frequency deviates by 6.64\% from experiments. The CC-VSCF calculations reduce this deviation by more than an order of magnitude to 0.56\%. The anharmonicity of the OH stretch is intrinsic, rather than due to coupling with other modes. (4) Anharmonic coupling between the NH3+ stretch and several other normal modes is strong, and provide the main contribution for the anharmonicity of this mode. Properties of the potential energy surfaces of the proton-bound complexes are briefly discussed in light of the results.},
	issn = {1089-5639},
	doi = {10.1021/jp807106h},
	author = {Adesokan, Adeyemi A. and Gerber, R. B.}
}
@article { ISI:000267384500002,
	title = {Autobiography of Robert Benny Gerber},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {113},
	year = {2009},
	month = {JUL 2},
	pages = {7163+},
	issn = {1089-5639},
	doi = {10.1021/jp902506j},
	author = {Gerber, Robert Benny}
}
@article { ISI:000269078700007,
	title = {Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride},
	journal = {PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA},
	volume = {106},
	year = {2009},
	month = {AUG 18},
	pages = {13647-13654},
	abstract = {Gaseous HCl generated from a variety of sources is ubiquitous in both outdoor and indoor air. Oxides of nitrogen (NOy) are also globally distributed, because NO formed in combustion processes is oxidized to NO2, HNO3, N2O5 and a variety of other nitrogen oxides during transport. Deposition of HCl and NOy onto surfaces is commonly regarded as providing permanent removal mechanisms. However, we show here a new surface-mediated coupling of nitrogen oxide and halogen activation cycles in which uptake of gaseous NO2 or N2O5 on solid substrates generates adsorbed intermediates that react with HCl to generate gaseous nitrosyl chloride (ClNO) and nitryl chloride (ClNO2), respectively. These are potentially harmful gases that photolyze to form highly reactive chlorine atoms. The reactions are shown both experimentally and theoretically to be enhanced by water, a surprising result given the availability of competing hydrolysis reaction pathways. Airshed modeling incorporating HCl generated from sea salt shows that in coastal urban regions, this heterogeneous chemistry increases surface-level ozone, a criteria air pollutant, greenhouse gas and source of atmospheric oxidants. In addition, it may contribute to recently measured high levels of ClNO2 in the polluted coastal marine boundary layer. This work also suggests the potential for chlorine atom chemistry to occur indoors where significant concentrations of oxides of nitrogen and HCl coexist.},
	issn = {0027-8424},
	doi = {10.1073/pnas.0904195106},
	author = {Raff, Jonathan D. and Njegic, Bosiljka and Chang, Wayne L. and Gordon, Mark S. and Dabdub, Donald and R Benny Gerber and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000269343700003,
	title = {Dynamics simulations of atmospherically relevant molecular reactions},
	journal = {INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY},
	volume = {28},
	year = {2009},
	pages = {207-222},
	abstract = {This article offers an overview of the recent progress in theoretical modelling of molecular reactions of atmospheric interest. The review covers processes in isolated molecules, e. g. vibrational overtone-induced processes in HNO(3) and H(2)SO(4). Another focal topic is thermally, as well as overtone-induced processes of NO(x), HNO(x) and other atmospherically relevant species in water clusters, the latter serving as models for water surfaces, aerosols and other water environments. Among the processes examined in water clusters are separations of NO(x) and HNO(x) into ion pairs in contact with water, and the reverse processes of anion/cation recombination to form neutral molecules. Physical insights into the mechanisms and properties of the processes, as extracted from theoretical simulations, are analysed. The methodology discussed in the review is mostly classical molecular dynamics simulations, using potentials directly from electronic structure methods. The merits and limitations of different electronic structure methods for the systems of interest are discussed. Limitations and open problems with regard to the classical dynamics approximation are also briefly examined. Concluding remarks are presented on the usefulness of classical dynamics with ab initio potentials for reactions of atmospheric chemistry. Possible directions for future progress are suggested.},
	issn = {0144-235X},
	doi = {10.1080/01442350903016684},
	author = {R Benny Gerber and Sebek, Jiri}
}
@article { ISI:000262616700018,
	title = {Noble-Gas Hydrides: New Chemistry at Low Temperatures},
	journal = {ACCOUNTS OF CHEMICAL RESEARCH},
	volume = {42},
	year = {2009},
	month = {JAN},
	pages = {183-191},
	abstract = {Noble-gas chemistry has been undergoing a renaissance in recent years, due in large part to noble-gas hydrides, HNgY, where Ng noble-gas atom and Y = electronegative fragment. These molecules are exceptional because of their relatively weak bonding and large dipole moments, which lead to strongly enhanced effects of the environment, complexation, and reactions. In this Account, we discuss the matrix-isolation synthesis of noble-gas hydrides, their spectroscopic and structural properties, and their stabilities. This family of species was discovered in 1995 and now has 23 members that are prepared in noble-gas matrices (HXeBr, HKrCl, HXeH, HXeOH, HXeO, etc.). The preparations of the first neutral argon molecule, HArF, and halogen-free organic noble-gas molecules (HXeCCH, HXeCC, HKrCCH, etc.) are important highlights of the field. These molecules are formed by the neutral H + Ng + Y channel. The first addition reaction involving HNgY molecules was HXeCC + Xe + H -> HXeCCXeH, and this led to the first hydride with two noble-gas atoms (recently extended by HXeOXeH). The experimental synthesis of HNgY molecules starts with production of H and Y fragments in solid noble gas via the UV photolysis of suitable precursors. The HNgY molecules mainly form upon thermal mobilization of the fragments. One of the unusual properties of these molecules is the hindered rotation of some HNgY molecules in solid matrices; this has been theoretically modeled. HNgY molecules also have unusual solvation effects, and the H-Xe stretching mode shifts to higher frequencies (up to about 150 cm(-1)) upon interaction with other species. The noble hydrides have a new bonding motif: HNgY molecules can be represented in the form (H-Ng)(+)Y(-), where (H-Ng)+ is mainly covalent, whereas the interaction between (HNg)(+) and Y(-) is predominantly ionic. The HNgY molecules are highly metastable species representing high-energy materials. The decomposition process HNgY -> Ng + HY is always strongly exoergic; however, the decomposition is prevented by high barriers, for instance, about 2 eV for HXeCCH. The other decomposition channel HNgY - H + Ng + Y is endothermic for all prepared molecules. Areas that appear promising for further study include the extension of argon chemistry, preparation of new bonds with noble-gas atoms (such as Xe-Si bond), and studies of radon compounds. The calculations suggest the existence of related polymers, aggregates, and even HNgY crystals, and their experimental preparation is a major challenge. Another interesting task, still in its early stages, is the preparation of HNgY molecules in the gas phase.},
	issn = {0001-4842},
	doi = {10.1021/ar800110q},
	author = {Khriachtchev, Leonid and Raesaenen, Markku and R Benny Gerber}
}
@article { ISI:000207857808192,
	title = {PHYS 470-Unraveling of a new mechanism of atmospheric chemistry reactions: Formation of ClNO},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {237},
	year = {2009},
	month = {MAR 22},
	issn = {0065-7727},
	author = {Njegic, Bosiljka and Raff, Jonathan D. and Chang, Wayne L. and Dabdub, Donald and Finlayson-Pitts, Barbara J. and Gordon, Mark S. and R Benny Gerber}
}
@article { ISI:000207857808195,
	title = {PHYS 471-Heterogeneous chlorine activation from NOx-HCl reactions on surfaces},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {237},
	year = {2009},
	month = {MAR 22},
	issn = {0065-7727},
	author = {Raff, Jonathan D. and Njegic, Bosiljka and R Benny Gerber and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000207857800153,
	title = {Surface reactions of oxides of nitrogen in the atmosphere},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {237},
	year = {2009},
	month = {MAR 22},
	pages = {177},
	issn = {0065-7727},
	author = {Finlayson-Pitts, Barbara J. and Raff, Jonathan D. and Njegic, Bosiljka and Kamboures, Michael A. and Chang, Wayne and Dabdub, Donald and R Benny Gerber}
}
@article { ISI:000269012800027,
	title = {Ultrafast nonadiabatic photodissociation dynamics of F-2 in solid Ar},
	journal = {LASER PHYSICS},
	volume = {19},
	year = {2009},
	month = {AUG},
	pages = {1651-1659},
	abstract = {We explore the ultrafast spin-flip dynamics in a diatomic molecule imbedded in a rare gas matrix using the combination of a quantum mechanical and a semiclassical surface hopping method. Specifically, we investigate (1) the extent to which the phenomenon of electronically-localized eigenstates in strongly-coupled manifolds survives in the presence of rapid decay and a multitude of electronically coupled states; (2) the ability of the surface hopping method to predict the short time dynamics; and (3) the time range over which frozen lattice models are valid. Our results point to the active role played by a large number of coupled electronic states in the F-2/Ar dynamics while substantiating our confidence in the validity of the popular surface hopping approach for the system considered.},
	issn = {1054-660X},
	doi = {10.1134/S1054660X09150389},
	author = {Sukharev, M. and A. Cohen and Gerber, Robert Benny and Seideman, Tamar}
}
@article { ISI:000265964800005,
	title = {Ultrafast phase transitions in metastable water near liquid interfaces},
	journal = {FARADAY DISCUSSIONS},
	volume = {141},
	year = {2009},
	pages = {67-79},
	abstract = {Electron spectroscopy for chemical analysis (ESCA) is a powerful tool for the quantitative analysis of the composition and the chemical environment of molecular systems. Due to the lack of compatibiltiy of liquids and vacuum, liquid-phase ESCA is much less well established. The chemical shift in the static ESCA approach is a particularly powerful observable quantity for probing electron orbital energies in molecules in different molecular environments. Employing high harmonics of 800nm (40 eV). near-infrared femtosecond pulses and liquid-water microbeams in vacuum we were able to add the dimension of time to the liquid interface ESCA technique. Tracing time-dependent chemical shifts and energies of valence electrons in liquid interfacial water in time, we have investigated the timescale and molecular signatures of laser-induced liquid-gas phase transitions on a picosecond timescale.},
	issn = {1364-5498},
	doi = {10.1039/b811659h},
	author = {Link, Oliver and Voehringer-Martinez, Esteban and Lugovoj, Eugen and Liu, Yaxing and Siefermann, Katrin and Faubel, Manfred and Grubmueller, Helmut and R Benny Gerber and Miller, Yifat and Abel, Bernd}
}
@article { ISI:000270305800064,
	title = {Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride (vol 106, pg 13647, 2009)},
	journal = {PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA},
	volume = {106},
	year = {2009},
	month = {SEP 29},
	pages = {16889},
	issn = {0027-8424},
	doi = {10.1073/pnas.0909721106},
	author = {Raff, Jonathan D. and Njegic, Bosiljka and Chang, Wayne L. and Gordon, Mark S. and Dabdub, Donald and R Benny Gerber and Finlayson-Pitts, Barbara J.}
}
@article { ISI:000271219000001,
	title = {Direct visualization of the H-Xe bond in xenon hydrides: Xenon isotopic shift in the IR spectra},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {131},
	year = {2009},
	month = {OCT 21},
	abstract = {IR spectra of xenon hydrides (HXeCCH, HXeCC, and HXeH) obtained from different xenon isotopes ((129)Xe and (136)Xe) exhibit a small but detectable and reproducible isotopic shift in the absorptions assigned to H-Xe stretching (by 0.17-0.38 cm(-1)). To our knowledge, it is the first direct experimental evidence for the H-Xe bond in HXeY type compounds. The shift magnitude is in good agreement with quantum-chemical calculations. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3250426]},
	issn = {0021-9606},
	doi = {10.1063/1.3250426},
	author = {Feldman, Vladimir I. and Kobzarenko, Alexey V. and Baranova, Irina A. and Danchenko, Alexander V. and Sukhov, Fedor F. and Tsivion, Ehud and R Benny Gerber}
}
@article { ISI:000269379600048,
	title = {Ionization of N2O4 in Contact with Water: Mechanism, Time Scales and Atmospheric Implications},
	journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {131},
	year = {2009},
	month = {SEP 2},
	pages = {12180-12185},
	abstract = {Ionization of N2O4 in and on thin water films on surfaces is believed to be a key step in the hydrolysis of NO2 which generates HONO, a significant precursor to the OH free radical in the lower atmosphere. Molecular dynamics simulations using {\textquoteleft}{\textquoteleft}on the fly{\textquoteright}{\textquoteright} high-level MP2 potentials are carried out for ONONO2 center dot(H2O)(n) clusters, n = 3, ionization is essentially immediate, implying that the neutral species does not have sufficient lifetime to be considered a significant intermediate in the reaction; and (iv) even at ice temperatures, T = 3 is immediate. The implications for hydrolysis of oxides of nitrogen on surfaces in the atmosphere are discussed.},
	issn = {0002-7863},
	doi = {10.1021/ja900350g},
	author = {Miller, Yifat and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000271264600005,
	title = {Lifetimes of compounds made of noble-gas atoms with water},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {482},
	year = {2009},
	month = {NOV 6},
	pages = {30-33},
	abstract = {The kinetic stability of the HXeOH and HXeOXeH molecules, chemically bound compounds made of Xe atoms and water, is studied by multi-reference ab initio methods. The decomposition paths, the transition states and the rates of dissociation as a function of temperature, are calculated. HXeOH and HXeOXeH are found to be protected by an energy barriers of 0.59 and 0.4 eV, respectively. Applying transition state theory, HXeOH and HXeOXeH have intrinsic half-lives of 1 h at 170 and 120 K, respectively. Implications of the results for the kinetic stability of these species are discussed. (C) 2009 Elsevier B. V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2009.09.065},
	author = {Tsivion, Ehud and R Benny Gerber}
}
@article { ISI:000270902900018,
	title = {Matrix-isolation and ab initio study of HXeCCH complexed with acetylene},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {481},
	year = {2009},
	month = {OCT 19},
	pages = {83-87},
	abstract = {The HXeCCH center dot center dot center dot H(2)C(2) complex has been characterized by IR spectroscopy in a xenon matrix and ab initio calculations. This species exhibits a blue shift of the H-Xe stretching mode (19-28 cm(-1)) in comparison with the HXeCCH monomer, which indicates stabilization of the H-Xe bond upon complexation. The complex results from annealing-induced diffusion of acetylene molecules above 50 K to isolated HXeCCH formed at lower temperature. In addition, a weak absorption with a blue shift of +51 cm(-1) was tentatively assigned to the HXeCCH complex with two acetylene molecules. These experimental observations are supported by ab initio calculations. (C) 2009 Elsevier B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2009.09.072},
	author = {Domanskaya, Alexandra and Kobzarenko, Alexey V. and Tsivion, Ehud and Khriachtchev, Leonid and Feldman, Vladimir I. and R Benny Gerber and Rasanen, Markku}
}
@article { ISI:000271583100007,
	title = {Structure of Large Nitrate-Water Clusters at Ambient Temperatures: Simulations with Effective Fragment Potentials and Force Fields with Implications for Atmospheric Chemistry},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {113},
	year = {2009},
	month = {NOV 19},
	pages = {12805-12814},
	abstract = {Structural properties of large NO(3)(-)center dot(H(2)O)(n) (n = 15-500) clusters are studied by Monte Carlo simulations using effective fragment potentials (EFPs) and by classical molecular dynamics simulations using a polarizable empirical force field. The simulation results are analyzed with a focus on the description of hydrogen bonding and solvation in the clusters. In addition, a comparison between the electronic structure based EFP and the classical force field description of the 32 water cluster system is presented. The EFP simulations, which focused on the cases of n = 15 and 32, show an internal, fully solvated structure and a {\textquoteleft}{\textquoteleft}surface adsorbed{\textquoteright}{\textquoteright} structure for the 32 water cluster at 300 K, with the latter configuration being more probable. The internal solvated structure and the {\textquoteleft}{\textquoteleft}surface adsorbed{\textquoteright}{\textquoteright} structure differ considerably in their hydrogen bonding coordination numbers. The force field based simulations agree qualitatively with these results, and the local geometry of NO(3)(-) and solvation at the surface-adsorbed site in the force field simulations are similar to those predicted using EFPs. Differences and similarities between the description of hydrogen bonding of the anion in the two approaches are discussed. Extensive classical force field based simulations at 250 K predict that long time scale stability of {\textquoteleft}{\textquoteleft}internal{\textquoteright}{\textquoteright} NO(3)(-), which is characteristic of extended bulk aqueous interfaces, emerges only for n > 300. Ab initio Moller-Plesset perturbation theory is used to test the geometries of selected surface and interior anions for n = 32, and the results are compared to the EFP and MD simulations. Qualitatively, all approaches agree that surface structures are preferred over the interior structures for clusters of this size. The relatively large aqueous clusters of NO(3)(-) studied here are of comparable size to clusters that lead to new particle formation in air. Nitrate ions on the Surface of such clusters may have significantly different photochemistry than the internal species. The possible implications of surface-adsorbed nitrate ions for atmospheric chemistry are discussed.},
	issn = {1089-5639},
	doi = {10.1021/jp9070339},
	author = {Miller, Yifat and Thomas, Jennie L. and Kemp, Daniel D. and Finlayson-Pitts, Barbara J. and Gordon, Mark S. and Tobias, Douglas J. and R Benny Gerber}
}
@article { ISI:000259678100011,
	title = {Complexes of HNO(3) and NO(3)(-) with NO(2) and N(2)O(4), and their potential role in atmospheric HONO formation},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {10},
	year = {2008},
	pages = {6019-6032},
	abstract = {Calculations were performed to determine the structures, energetics, and spectroscopy of the atmospherically relevant complexes (HNO(3))center dot(NO(2)),(HNO(3))center dot(N(2)O(4)),(NO(3)(-))center dot(NO(2)),and(NO(3)(-))center dot(N(2)O(4)). The binding energies indicate that three of the four complexes are quite stable, with the most stable (NO(3)(-))center dot(N(2)O(4)) possessing binding energy of almost -14 kcal mol(-1). Vibrational frequencies were calculated for use in detecting the complexes by infrared and Raman spectroscopy. An ATR-FTIR experiment showed features at 1632 and 1602 cm(-1) that are attributed to NO(2) complexed to NO(3)(-) and HNO(3), respectively. The electronic states of (HNO(3))center dot (N(2)O(4)) and (NO(3)(-))center dot(N(2)O(4)) were investigated using an excited state method and it was determined that both complexes possess one low-lying excited state that is accessible through absorption of visible radiation. Evidence for the existence of (NO(3)(-))center dot(N(2)O(4)) was obtained from UV/vis absorption spectra of N(2)O(4) in concentrated HNO(3), which show a band at 320 nm that is blue shifted by 20 nm relative to what is observed for N(2)O(4) dissolved in organic solvents. Finally, hydrogen transfer reactions within the (HNO(3))center dot(NO(2)) and (HNO(3))center dot(N(2)O(4)) complexes leading to the formation of HONO, were investigated. In both systems the calculated potential profiles rule out a thermal mechanism, but indicate the reaction could take place following the absorption of visible radiation. We propose that these complexes are potentially important in the thermal and photochemical production of HONO observed in previous laboratory and field studies.},
	issn = {1463-9076},
	doi = {10.1039/b805330h},
	author = {Kamboures, Michael A. and Raff, Jonathan D. and Miller, Yifat and Phillips, Leon F. and Finlayson-Pitts, Barbara J. and R Benny Gerber}
}
@article { ISI:000256107000006,
	title = {Conformational evolution of ubiquitin ions in electrospray mass spectrometry: molecular dynamics simulations at gradually increasing temperatures},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {10},
	year = {2008},
	pages = {3077-3082},
	abstract = {Evidence from cross section data indicates that ubiquitin + 13 ions lose their secondary and tertiary structure in mass spectrometric experiments. These transitions from the folded state into the near linear final structure occur at the experimental temperatures on time scales that are far too long for conventional molecular dynamics simulations. In this study, an approach to mass spectrometric unfolding processes is developed and a detailed application to an ubiquitin + 13 ion system is presented. The approach involves a sequence of molecular dynamics simulations at gradually increasing temperatures leading to identification of major intermediate states, and the unfolding pathway. The unfolding rate at any temperature can then be calculated by a Rice-Ramsperger-Kassel (RRK) approach. For ubiquitin + 13, three interesting intermediate states were found and the final near linear geometry was computed. The several relevant energy barriers calculated for the process are in the range of 7 to 15 kcal mol(-1). The unfolding time scale at 300 K was computed to be 2 ms. Cross section calculations using a hard sphere scattering model were carried out for the final structure and found to be in good accord with the results of electrospray experiments supporting the theoretical model used. The approach employed here should be applicable to any other solvent-free protein system.},
	issn = {1463-9076},
	doi = {10.1039/b718610j},
	author = {Segev, Elad and Wyttenbach, Thomas and Bowers, Michael T. and R Benny Gerber}
}
@article { ISI:000258355200031,
	title = {Critical size for intracluster proton transfer from water to an anion},
	journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
	volume = {47},
	year = {2008},
	pages = {6272-6274},
	issn = {1433-7851},
	doi = {10.1002/anie.200800542},
	author = {Wolf, Israel and Shapira, Avraham and Giniger, Rina and Miller, Yifat and R Benny Gerber and Cheshnovsky, Ori}
}
@article { ISI:000254129500009,
	title = {Dynamical u  g electronic state transitions in matrix photochemistry: Photodissociation of F-2 in solid Ar},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {453},
	year = {2008},
	month = {MAR 3},
	pages = {173-177},
	abstract = {The photodissociation of F-2 in a lattice model of 255 argon atoms is studied using Tully{\textquoteright}s semiclassical {\textquoteleft}surface hopping{\textquoteright} approach. The DIM method is used to model the 36 relevant potential energy surfaces and the nonadiabatic couplings between them. The photoexcitation is modeled by vertical promotion of the F-2 into the (1)Pi(u) state. It is found that early dynamics following excitation leads to rapid build-up of the g states population, and around t approximate to 50 fs the (total) g and u populations are roughly equal. Matrix-induced nonadiabatic transitions between u and g states cause the effect, and are briefly discussed. (C) 2008 Elsevier B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2008.01.020},
	author = {A. Cohen and Gerber, R. B.}
}
@article { ISI:000253135200002,
	title = {Dynamics of proton recombination with NO3- anion in water clusters},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {10},
	year = {2008},
	pages = {1091-1093},
	abstract = {Recombination events of a proton with NO3- at (H2O)(8) clusters are studied by molecular dynamics, using {\textquoteleft}{\textquoteleft}on-the-fly{\textquoteright}{\textquoteright} reliable ab initio MP2 potentials. The main findings are: (1) the lifetime of the ions is less than 1.2 picoseconds; (2) the recombination step invariably involves H3O+, not H5O2+; and (3) an essentially unique transition-state structure of H3O+/NO3- for recombination is found in all cases. Proton migration involves both H3O+ and H5O2+ species: Grotthuss and other mechanisms contribute.},
	issn = {1463-9076},
	doi = {10.1039/b717338p},
	author = {Miller, Yifat and R Benny Gerber}
}
@article { ISI:000253360900003,
	title = {Mid-IR spectra of different conformers of phenylalanine in the gas phase},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {10},
	year = {2008},
	pages = {1248-1256},
	abstract = {The experimental mid- and far-IR spectra of six conformers of phenylalanine in the gas phase are presented. The experimental spectra are compared to spectra calculated at the B3LYP and at the MP2 level. The differences between B3LYP and MP2 IR spectra are found to be small. The agreement between experiment and theory is generally found to be very good, however strong discrepancies exist when -NH2 out-of-plane vibrations are involved. The relative energies of the minima as well as of some transition states connecting the minima are explored at the CCSD(T) level. Most transition states are found to be less than 2000 cm(-1) above the lowest energy structure. A simple model to describe the observed conformer abundances based on quasi-equilibria near the barriers is presented and it appears to describe the experimental observation reasonably well. In addition, the vibrations of one of the conformers are investigated using the correlation-corrected vibrational self-consistent field method.},
	issn = {1463-9076},
	doi = {10.1039/b713274c},
	author = {von Helden, G. and Compagnon, I. and Blom, M. N. and Frankowski, M. and Erlekam, U. and Oomens, J. and Brauer, B. and Gerber, R. B. and Meijer, G.}
}
@article { ISI:000258271800010,
	title = {Raman spectra of complexes of HNO(3) and NO(3)(-) with NO(2) at surfaces and with N(2)O(4) in solution},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {10},
	year = {2008},
	pages = {4748-4753},
	abstract = {Raman spectra of HNO(3)center dot NO(2) have been detected on liquid and solid surfaces in the presence of concentrated HNO(3) and NO(2) gas. The Raman spectrum of HNO(3) solutions containing N(2)O(4) has been partly reinterpreted in terms of contributions from HNO(3)center dot N(2)O(4) and N(2)O(4)center dot NO(3)(-) complexes.},
	issn = {1463-9076},
	doi = {10.1039/b810081k},
	author = {Kamboures, Michael A. and van der Veer, Wytze and R Benny Gerber and Phillips, Leon F.}
}
@article { ISI:000256308800022,
	title = {Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules},
	journal = {THEORETICAL CHEMISTRY ACCOUNTS},
	volume = {120},
	year = {2008},
	note = {Meeting on Practicing Chemistry with Theoretical Tools, Maui, HI, JAN 15-18, 2007},
	month = {MAY},
	pages = {273-279},
	abstract = {Density functional theory (DFT) technique is the most commonly used approach when it comes to computation of vibrational spectra of molecular species. In this study, we compare anharmonic spectra of several organic molecules such as allene, propyne, glycine, and imidazole, computed from ab initio MP2 potentials and DFT potentials based on commonly used BLYP and B3LYP functionals. Anharmonic spectra are obtained using the direct vibrational self-consistent field (VSCF) method and its correlation-corrected extension (CC-VSCF). The results of computations are compared with available experimental data. It is shown that the most accurate vibrational frequencies are obtained with the MP2 method, followed by the DFT/B3LYP method, while DFT/BLYP results are often unsatisfactory.},
	issn = {1432-881X},
	doi = {10.1007/s00214-007-0299-1},
	author = {Chaban, Galina M. and R Benny Gerber}
}
@article { ISI:000255486400021,
	title = {Calculation of vibrational transition frequencies and intensities in water dimer: Comparison of different vibrational approaches},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {112},
	year = {2008},
	month = {MAY 8},
	pages = {4324-4335},
	abstract = {We have calculated frequencies and intensities of fundamental and overtone vibrational transitions in water and water dimer with use of different vibrational methods. We have compared results obtained with correlation-corrected vibrational self-consistent-field theory and vibrational second-order perturbation theory both using normal modes and finally with a harmonically coupled anharmonic oscillator local mode model including CH-stretching and HOH-bending local modes. The coupled cluster with singles, doubles, and perturbative triples ab initio method with augmented correlation-consistent triple-zeta Dunning and atomic natural orbital basis sets has been used to obtain the necessary potential energy and dipole moment surfaces. We identify the strengths and weaknesses of these different vibrational approaches and compare our results to the available experimental results.},
	issn = {1089-5639},
	doi = {10.1021/jp710066f},
	author = {Kjaergaard, Henrik G. and Garden, Anna L. and Chaban, Galina M. and R Benny Gerber and Matthews, Devin A. and Stanton, John F.}
}
@article { ISI:000260591100012,
	title = {Early Structural Evolution of Native Cytochrome c after Solvent Removal},
	journal = {CHEMBIOCHEM},
	volume = {9},
	year = {2008},
	month = {OCT 13},
	pages = {2417-2423},
	abstract = {Electrospray ionization transfers thermally labile biomolecules, such as proteins, from solution into the gas phase, where they can be studied by mass spectrometry. Covalent bonds are generally preserved during and after the phase transition, but it is less clear to what extent noncovalent interactions are affected by the new gaseous environment. Here, we present atomic-level computational data on the structural rearrangement of native cytochrome c immediately after solvent removal. The first structural changes after desolvation occur surprisingly early, on a timescale of picoseconds. For the time segment of up to 4.2 ns investigated here, we observed no significant breaking of native noncovalent bonds instead, we found formation of new noncovalent bonds. This generally involves charged residues on the protein surface, resulting in transiently stabilized intermediate structures with a global fold that is essentially the same as that in solution. Comparison with data from native electron capture dissociation experiments corroborates both its mechanistic postulations and our computational predictions, and suggests that global structural changes take place on a millisecond timescale not covered by our simulations.},
	issn = {1439-4227},
	doi = {10.1002/cbic.200800167},
	author = {Steinberg, Michal Z. and Elber, Ron and McLafferty, Fred W. and R Benny Gerber and Breuker, Kathrin}
}
@article { ISI:000255456300098,
	title = {On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {128},
	year = {2008},
	month = {APR 28},
	abstract = {A computational study is made of the number of important anharmonic mode-mode couplings in the context of vibrational calculations for di-, tri-, and tetrapeptides. The method employed is the correlation-corrected vibrational self-consistent field (CC-VSCF) algorithm, which includes correlation effects between different vibrational modes. It is found that results of good accuracy can be obtained in calculations that include only N log N mode-mode coupling terms, where N is the number of modes. This simplification significantly accelerates CC-VSCF calculations for large molecules. A criterion based on the characteristics of the normal-mode displacements is employed to predict a priori unimportant coupling terms. The criterion is tested statistically using Spearman{\textquoteright}s rank correlation coefficient. The results are illustrated by calculations for several di-, tri-, and tetrapeptides using semiempirical PM3 potential surfaces. These results are analyzed and a statistical model for error estimation is given. The decrease in the number of included coupling from N(2) to N log N opens possibilities of anharmonic vibrational calculations for large peptides. (c) 2008 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.2909558},
	author = {Pele, Liat and R Benny Gerber}
}
@article { ISI:000270256307300,
	title = {PHYS 572-Vibrational energy flow and charge transfer processes in water clusters},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {236},
	year = {2008},
	note = {236th National Meeting of the American-Chemical-Society, Philadelphia, PA, AUG 17-21, 2008},
	month = {AUG 17},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Gerber, Robert Benny and Miller, Yifat}
}
@article { ISI:000271775108874,
	title = {PHYS 638-Understanding the photochemistry of NOx complexes on urban surfaces through computational chemistry},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {235},
	year = {2008},
	note = {235th American-Chemical-Society National Meeting, New Orleans, LA, APR 06-10, 2008},
	month = {APR 6},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Kamboures, Michael A. and Miller, Yifat and R Benny Gerber}
}
@article { ISI:000257596300005,
	title = {Predicted stability of the organo-xenon compound HXeCCH above the cryogenic range},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {460},
	year = {2008},
	month = {JUL 20},
	pages = {23-26},
	abstract = {The kinetic stability of the HXeCCH molecule, a chemically bound compound made of Xe and acetylene was studied by multi-reference ab-initio methods. The decomposition paths, transition states and the rates of dissociation as a function of temperature, for the dominant dissociation reactions were calculated. The HXeCCH molecule is found to be protected by an energy barrier of 0.96 eV. Utilizing transition state theory, HXeCCH is predicted to have a half-life of 3 h at 0 degrees C and to be indefinitely stable under -20 degrees C. The results are very encouraging in the search for noble-gas hydrocarbons with room temperature stability. (C) 2008 Elsevier B. V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2008.05.032},
	author = {Tsivion, Ehud and Zilberg, Shmuel and R Benny Gerber}
}
@article { ISI:000255620200017,
	title = {A small neutral molecule with two noble-gas atoms: HXeOXeH},
	journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {130},
	year = {2008},
	month = {MAY 14},
	pages = {6114-6118},
	abstract = {A novel noble-gas compound, HXeOXeH, is identified using IR spectroscopy, and it seems to be the smallest known neutral molecule with two noble-gas atoms{\textquoteright}. HXeOXeH is prepared using, for example, UV photolysis of water in solid xenon and subsequent annealing at 40-45 K. The experimental observations are fully supported by extensive quantum chemical calculations. A large energy release of 8.3 eV is computationally predicted for the decomposition of HXeOXeH into the 2Xe + H2O global energy minimum. HXeOXeH may represent a first step toward the possible preparation of (Xe-O)(n) chains and it may be relevant to the terrestrial {\textquoteleft}{\textquoteleft}missing xenon{\textquoteright}{\textquoteright} problem.},
	issn = {0002-7863},
	doi = {10.1021/ja077835v},
	author = {Khriachtchev, Leonid and Isokoski, Karoliina and Cohen, Arik and Rasanen, Markku and R Benny Gerber}
}
@article { ISI:000256866700021,
	title = {Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(100)-2 x 1 surface},
	journal = {CHEMICAL PHYSICS},
	volume = {347},
	year = {2008},
	month = {MAY 23},
	pages = {218-228},
	abstract = {The vibrational spectroscopy of a glycine molecule adsorbed on a silicon surface is studied computationally, using different clusters as models for the surface. Harmonic frequencies are computed using density functional theory (DFT) with the B3LYP functional. Anharmonic frequency calculations are carried out using vibrational self-consistent field (VSCF) algorithms on an improved PM3 potential energy surface. The results are compared with experiments on Glycine@Si(1 00)-2 x 1. The main findings are: (1) Agreement of the computed frequencies with experiment improves with cluster size. (2) The anharmonic calculations are generally in better agreement with experiment than the harmonic ones. The improvements due to anharmonicity are most significant for hydrogenic stretching. (3) An important part of the anharmonic effects is due to anharmonic coupling between different normal modes of the system. (4) The anharmonic coupling between glycine vibrational modes is much larger than the anharmonic coupling between glycine and {\textquoteleft}{\textquoteleft}phonon{\textquoteright}{\textquoteright} (cluster) modes. Implications of the results for surface vibrational spectroscopy are discussed. (c) 2007 Elsevier B.V. All rights reserved.},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2007.09.062},
	author = {Shemesh, Dorit and Mullin, Jonathan and Gordon, Mark S. and R Benny Gerber}
}
@article { ISI:000261249100044,
	title = {Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands},
	journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
	volume = {71},
	year = {2008},
	month = {DEC 15},
	pages = {1438-1445},
	abstract = {The vibrational spectrum of triacetone triperoxide (TATP) is studied by the correlation-corrected vibrational self-consistent field (CC-VSCF) method which incorporates anharmonic effects. Fundamental, overtone, and combination band frequencies are obtained by using a potential based on the PM3 method and yielding the same harmonic frequencies as DFT/cc-pVDZ calculations. Fundamentals and overtones are also studied with anharmonic single-mode (without coupling) DFT/cc-pVDZ calculations. Average deviations from experiment are similar for all methods: 2.1-2.5\%. Groups of degenerate vibrations form regions of numerous combination bands with low intensity: the 5600-5800 cm(-1) region contains ca. 70 overtones and combinations of CH stretches. Anharmonic interactions are analyzed. (c) 2008 Elsevier B.V. All rights reserved.},
	issn = {1386-1425},
	doi = {10.1016/j.saa.2008.04.022},
	author = {Brauer, Brina and Dubnikova, Faina and Zeiri, Yehuda and Kosloff, Ronnie and R Benny Gerber}
}
@article { ISI:000247290500009,
	title = {A 1 fs spin-flip in a chemical reaction: Photodissociation of HF in solid Ar},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {441},
	year = {2007},
	month = {JUN 13},
	pages = {48-52},
	abstract = {The photodissociation of HF in solid argon is studied by nonadiabatic molecular dynamics simulations, using Tully{\textquoteright}s {\textquoteleft}surface hopping{\textquoteright} method. The model includes 12 electronic states, described by DIM method. An extremely fast {\textquoteleft}spin-flip{\textquoteright} transition is found corresponding to a population buildup in the (3)Pi state, already within about 1 fs after a vertical Frank-Condon excitation into the (1)Pi state. The effect is particularly striking in view of the relatively weak spin-orbit coupling in HE. The mechanism of this exceptionally fast spin-flip is discussed and a physical interpretation is provided. Comparison is made to the slower spin-flip computed previously for F-2/Ar, and found both theoretically and experimentally for ClF/Ar. (C) 2007 Elsevier B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2007.05.012},
	author = {A. Cohen and Gerber, R. B.}
}
@article { ISI:000243262300007,
	title = {Acceleration of correlation-corrected vibrational self-consistent field calculation times for large polyatomic molecules},
	journal = {THEORETICAL CHEMISTRY ACCOUNTS},
	volume = {117},
	year = {2007},
	month = {JAN},
	pages = {69-72},
	abstract = {Acceleration of the correlation-corrected Vibrational self-consistent field (CC-VSCF) method for anharmonic calculations of vibrational states of polyatomic molecules is described. The acceleration assumes pairwise additive interactions between different normal modes, and employs orthogonality of the single-mode vibrational wave functions. This greatly reduces the effort in computing correlation effects between different vibrational modes, which is treated by second order perturbation theory in CC-VSCF. The acceleration can improve the scaling of the overall computational effort from N(6) to N(4), where N is the number of vibrational modes. Sample calculation times, using semiempirical potential surfaces (PM3), ire given for a series of glycine peptides. Large Computational acceleration, and significant reduction of the scaling of the effort with system size, is found and discussed.},
	issn = {1432-881X},
	doi = {10.1007/s00214-006-0132-2},
	author = {Pele, Liat and Brauer, Brina and R Benny Gerber}
}
@article { ISI:000245739700023,
	title = {Anharmonic vibrational calculations modeling the Raman spectra of intermediates in the photoactive yellow protein (PYP) photocycle},
	journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {129},
	year = {2007},
	month = {APR 18},
	pages = {4584-4594},
	abstract = {The role of anharmonic effects in the vibrational spectroscopy of the dark state and two major chromophore intermediates of the photoactive yellow protein (PYP) photocycle is examined via ab initio vibrational self-consistent field (VSCF) calculations and time-resolved resonance Raman spectroscopy. For the first time, anharmonicity is considered explicitly in calculating the vibrational spectra of an ensemble consisting of the PYP chromophore surrounded by model compounds used as mimics of the important active-site residues. Predictions of vibrational frequencies on an ab initio corrected semiempirical potential energy surface show remarkable agreement with experimental frequencies for all three states, thus shedding light on the potential along the reaction path. For example, calculated frequencies for vibrational modes of the red-shifted intermediate, PYPL, exhibit an overall average error of 0.82\% from experiment. Upon analysis of anharmonicity patterns in the PYP modes we observe a decrease in anharmonicity in the C-8-C-9 stretching mode nu(29) (trans-cis isomerization marker mode) with the onset of the cis configuration in PYPL. This can be attributed to the loss of the hydrogen-bonding character of the adjacent C-9-O-2 to the methylamine (Cys69 backbone). For several of the modes, the anharmonicity is mostly due to mode-mode coupling, while for others it is mostly intrinsic. This study shows the importance of the inclusion of anharmonicity in theoretical spectroscopic calculations, and the sensitivity of experiments to anharmonicity. The characterization of protein active-site residues by small molecular mimics provides an acceptable chemical structural representation for biomolecular spectroscopy calculations.},
	issn = {0002-7863},
	doi = {10.1021/ja066903v},
	author = {Adesokan, Adeyemi A. and Pan, Duohai and Fredj, Erick and Mathies, Richard A. and R Benny Gerber}
}
@article { ISI:000207593906006,
	title = {Atmospheric reactions in water clusters: Mechanisms, dynamics and rates},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {234},
	year = {2007},
	month = {AUG 19},
	issn = {0065-7727},
	author = {R Benny Gerber and Miller, Yifat and Kamboures, Michael A.}
}
@article { ISI:000248761100007,
	title = {The dynamics of water evaporation from partially solvated cytochrome c in the gas phase},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {9},
	year = {2007},
	pages = {4690-4697},
	abstract = {The study of evaporation of water from biological macromolecules is important for the understanding of electrospray mass spectrometry experiments. In electrospray ionization (ESI), electrically charged nanoscale droplets are formed from solutions of, for example, proteins. Then evaporation of the solvent leads to dry protein ions that can be analyzed in the mass spectrometer. In this work the dynamics of water evaporation from native cytochrome c covered by a monolayer of water is studied by molecular dynamics (MD) simulations at constant energy. A model of the initial conditions of the process is introduced. The temperature of the protein drops by about 100 K during the 400 picoseconds of the simulations. This sharp drop in temperature causes the water evaporation rate to decrease by about an order of magnitude, leaving the protein with 50\% to 90\% of the original water molecules, depending on the initial temperature of the simulation. The structural changes of the protein upon desolvation were considered through calculations of the radius of gyration and the root mean square (RMS) of the protein. A variation of 0.4 angstrom in the radius of gyration, together with an RMS value of less than 3 angstrom, indicates only minor changes in the overall shape of the protein structure. The water coordination number of the solvation shell is much smaller than that for bulk water. The mobility of water is high at the beginning of the simulations and drops as the simulation progresses and the temperature decreases. Incomplete desolvation of protein ions was also observed in recent experiments.},
	issn = {1463-9076},
	doi = {10.1039/b705905a},
	author = {Steinberg, Michal Z. and Breuker, Kathrin and Elber, Ron and R Benny Gerber}
}
@article { ISI:000249028200006,
	title = {Photodissociation yields for vibrationally excited states of sulfuric acid under atmospheric conditions},
	journal = {GEOPHYSICAL RESEARCH LETTERS},
	volume = {34},
	year = {2007},
	month = {AUG 25},
	abstract = {Theoretical investigations of the dynamics of the sunlight initiated dehydration of sulfuric acid are performed under atmospheric conditions. The relevant time scales for collisional deactivation and for vibrational fluorescence, which may compete with sulfuric acid dehydration in the upper stratosphere and the mesosphere are evaluated to provide a realistic quantum yield consistent with spectroscopic and theoretical results. The results obtained allow evaluation of the J values for this photochemical reaction in the atmosphere. At the higher altitudes of the upper stratosphere and the mesosphere the J values obtained are sufficiently large to satisfy model requirements and explain field observations of SO2 vertical profiles and the concentration of condensation nuclei in the stratosphere for air of recent polar origin.},
	issn = {0094-8276},
	doi = {10.1029/2007GL030529},
	author = {Miller, Yifat and Gerber, R. B. and Vaida, Veronica}
}
@article { ISI:000243586000008,
	title = {Predicted stability and structure of (HXeCCH)(n) (n=2 or 4) clusters and of crystalline HXeCCH},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {126},
	year = {2007},
	month = {JAN 14},
	abstract = {Ab initio calculations predict the existence of the dimer and tetramer of HXeCCH. The interaction energies are -6.66 and -19.40 kcal mol(-1) for the dimer and tetramer, respectively. For both complexes, larger blue shifts of the Xe-H stretching mode are found, while the Xe-C stretching modes are slightly redshifted. The stability and structure of HXeCCH crystals is predicted by density functional theory calculations with periodic boundary conditions. Strong electrostatic interactions are found between the monomers in the crystal. The results are first evidence for the existence of crystalline materials made of a novel class of noble gas molecules. (c) 2007 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.2429059},
	author = {Sheng, Li and R Benny Gerber}
}
@article { ISI:000246060500009,
	title = {The vibrational spectra of N-phenylpyrrole in the gas phase, in argon matrices and in single crystals},
	journal = {CHEMICAL PHYSICS},
	volume = {333},
	year = {2007},
	month = {MAR 30},
	pages = {168-178},
	abstract = {The infrared spectrum of N-phenylpyrrole (PP) was measured in the gas phase and in an argon matrix, and the Raman spectrum was obtained in a single crystal. The measured matrix shifts are found to be small: many bands are not split, and the shifts from the gas phase values are less than 1\%. Splitting to two sub-bands is observed for some bands, indicating the presence of two major trapping sites, in agreement with previous predictions. The spectra are analyzed with the help of harmonic calculations on the free molecule and on its adduct with one or two argon atoms, and anharmonic frequency calculations on the free molecule. Harmonic frequencies were obtained at the MP2/cc-pVDZ and DFT-B3LYP/cc-pVDZ levels. Anharmonic frequencies were obtained by the correlation-corrected vibrational self-consistent field (CC-VSCF) method with a variant of the PM3 semiempirical electronic structure method, calibrated for much improved spectroscopic accuracy. The potential surfaces used in the CC-VSCF calculation obtained by adjusting standard PM3 surfaces so that they provide harmonic frequencies that are comparable to those obtained at the DFT-B3LYP/cc-pVDZ level. Agreement between the experimental and theoretical results is in general very good, allowing the assignments of most bands. The harmonic frequency calculations of PP-Ar clusters, at the MP2/cc-pVDZ level show that the environment can greatly affect the intensities of some of the transitions, which is in accord with experiment. (c) 2007 Elsevier B.V. All rights reserved.},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2007.01.017},
	author = {Schweke, D. and Brauer, B. and Gerber, R. B. and Haas, Y.}
}
@article { ISI:000248478700016,
	title = {Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: Ab initio anharmonic calculations and experiments},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {111},
	year = {2007},
	month = {AUG 9},
	pages = {7374-7381},
	abstract = {The results of anharmonic frequency calculations on neutral imidazole (C3N2H4, Im), protonated imidazole (ImH(+)), and its complexes with water (ImH(+))(H2O)(n), are presented and compared to gas phase infrared photodissociation spectroscopy (IRPD) data. Anharmonic frequencies are obtained via ab initio vibrational self-consistent field (VSCF) calculations taking into account pairwise interactions between the normal modes. The key results are: (1) Prediction of anharmonic vibrational frequencies on an MP2 ab initio potential energy surface show excellent agreement with experiment and outstanding improvement over the harmonic frequencies. For example, the ab initio calculated anharmonic frequency for (ImH(+))(H2O)N-2 exhibits an overall average percentage error of 0.6\% from experiment. (2) Anharmonic vibrational frequencies calculated on a semiempirical potential energy surface fitted to ab initio harmonic data represents spectroscopy well, particularly for water complexes. As an example, anharmonic frequencies for (ImH(+))H2O and (ImH(+))(H2O)(2) show an overall average deviation of 1.02\% and 1.05\% from experiment, respectively. This agreement between theory and experiment also supports the validity and use of the pairwise approximation used in the calculations. (3) Anharmonic coupling due to hydration effects is found to significantly reduce the vibrational frequencies for the NH stretch modes. The frequency of the NH stretch is observed to increase with the removal of a water molecule or replacement of water with N-2. This result also indicates the ability of the VSCF method to predict accurate frequencies in a matrix environment. The calculation provides insights into the nature of anharmonic effects in the potential surface. Analysis of percentage anharmoncity in neutral Im and ImH(+) shows a higher percentage anharmonicity in the NH and CH stretch modes of neutral Im. Also, we observe that anharmonicity in the NH stretch modes of ImH(+) have some contribution from coupling effects, while that of neutral Im has no contribution whatsoever from mode-mode coupling. It is concluded that the incorporation of anharmonic effects in the calculation brings theory and experiment into much closer agreement for these systems.},
	issn = {1089-5639},
	doi = {10.1021/jp070785w},
	author = {Adesokan, Adeyemi A. and Chaban, Galina M. and Dopfer, Otto and R Benny Gerber}
}
@article { ISI:000249323700013,
	title = {{{Vibrational spectroscopy of (SO(4)(2-))center dot(H(2)O)(n) clusters},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {127},
	year = {2007},
	month = {SEP 7},
	abstract = {The vibrational spectroscopy of (SO(4)(2-))center dot(H(2)O)(n) is studied by theoretical calculations for n=1-5, and the results are compared with experiments for n=3-5. The calculations use both ab initio MP2 and DFT/B3LYP potential energy surfaces. Both harmonic and anharmonic calculations are reported, the latter with the CC-VSCF method. The main findings are the following: (1) With one exception (H(2)O bending mode), the anharmonicity of the observed transitions, all in the experimental window of 540-1850 cm(-1), is negligible. The computed anharmonic coupling suggests that intramolecular vibrational redistribution does not play any role for the observed linewidths. (2) Comparison with experiment at the harmonic level of computed fundamental frequencies indicates that MP2 is significantly more accurate than DFT/B3LYP for these systems. (3) Strong anharmonic effects are, however, calculated for numerous transitions of these systems, which are outside the present observation window. These include fundamentals as well as combination modes. (4) Combination modes for the n=1 and n=2 clusters are computed. Several relatively strong combination transitions are predicted. These show strong anharmonic effects. (5) An interesting effect of the zero point energy (ZPE) on structure is found for (SO(4)(2-))center dot(H(2)O)(5): The global minimum of the potential energy corresponds to a C(s) structure, but with incorporation of ZPE the lowest energy structure is C(2v), in accordance with experiment. (6) No stable structures were found for (OH(-))center dot(HSO(4)(-))center dot(H(2)O)(n), for n ,
	issn = {0021-9606},
	doi = {10.1063/1.2764074},
	author = {Miller, Yifat and Chaban, Galina M. and Zhou, Jia and Asmis, Knut R. and Neumark, Daniel M. and R Benny Gerber}
}
@article { ISI:000249655600052,
	title = {Dynamics of electronic states and spin-flip for photodissociation of dihalogens in matrices: Experiment and semiclassical surface-hopping and quantum model Simulations for F-2 and CIF in solid Ar},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {111},
	year = {2007},
	month = {SEP 27},
	pages = {9573-9585},
	abstract = {Three approaches are combined to study the electronic states{\textquoteright} dynamics in the photodissociation of F-2 and OF in solid argon. These include (a) semiclassical surface-hopping simulations of the nonadiabatic processes involved. These simulations are carried out for the F-2 molecule in a slab of 255 argon atoms with periodic boundary conditions at the ends. The full manifold of 36 electronic states relevant to the process is included. (b) The second approach involves quantum mechanical reduced-dimensionality models for the initial processes induced by a pump laser pulse, which involve wavepacket propagation for the preoriented OF in the frozen argon lattice and incorporate the important electronic states. The focus is on the study of quantum coherence effects. (c) The final approach is femtosecond laser pump-probe experiments for OF in Ar. The combined results for the different systems shed light on general properties of the nonadiabatic processes involved, including the singlet to triplet and intertriplet transition dynamics. The main findings are (1) that the system remains in the initially excited-state only for a very brief, subpicosecond, time period. Thereafter, most of the population is transferred by nonadiabatic transitions to other states, with different time constants depending on the systems. (2) Another finding is that the dynamics is selective with regard to the electronic quantum numbers, including the A and Q quantum numbers, and the spin of the states. (3) The semiclassical simulations show that prior to the first {\textquoteleft}{\textquoteleft}collision{\textquoteright}{\textquoteright} of the photodissociated F atom with an Ar atom, the argon atoms can be held frozen, without affecting the process. This justifies the rigid-lattice reduced-dimensionality quantum model for a brief initial time interval. (4) Finally, degeneracies between triplets and singlets are fairly localized, but intertriplet degeneracies and near degeneracies can span an extensive range. The importance of quantum effects in photochemistry of matrix-isolated molecules is discussed in light of the results.},
	issn = {1089-5639},
	doi = {10.1021/jp071771t},
	author = {Bargheer, M. and A. Cohen and Gerber, R. B. and Guehr, M. and Korolkov, M. V. and Manz, J. and Niv, M. Y. and Schroeder, M. and Schwentner, N.}
}
@article { ISI:000250665800001,
	title = {Molecular wave packet dynamics (in honour of Jorn Manz)},
	journal = {CHEMICAL PHYSICS},
	volume = {338},
	year = {2007},
	month = {SEP 25},
	pages = {79-80},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2007.06.001},
	author = {Gerber, R. B. and Gonzdlez, L. and Kohn, O.}
}
@article { ISI:000250665800015,
	title = {Photodissociation of F-2 in solid Ar: Electronic state distribution in cage-exit},
	journal = {CHEMICAL PHYSICS},
	volume = {338},
	year = {2007},
	month = {SEP 25},
	pages = {200-206},
	abstract = {The role of different electronic states in cage-exit of F atoms for F-2 photodissociation in solid Ar is investigated by nonadiabatic molecular dynamics simulations, using Tully{\textquoteright}s {\textquoteleft}{\textquoteleft}Surface-Hopping{\textquoteright}{\textquoteright} approach. The 36 potential surfaces involved are treated by the diatomics-in-molecules (DIM) method. A simulation of 255 Ar atoms in an FCC structure with periodic boundary conditions is used. The results are: (I) Direct cage-exit events are not observed. At least two collisions of the F atoms with the Ar cage are necessary for cage-exit. (II) The total singlet to triplet population ratio at the instant of cage-exit is approximately the statistical one. (III) Some cage-exit events occur for the attractive states (1)Sigma(+)(g), (3)pi(u) but their role is much smaller than for the caged species. (IV) The Lambda quantum number distribution at cage-exit is more uniform than for the caged species. Thus, the electronic state distribution for cage-exit differs greatly from that of the caged species. (c) 2007 Elsevier B.V. All rights reserved.},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2007.05.006},
	author = {A. Cohen and Gerber, R. B.}
}
@article { ISI:000238125908632,
	title = {Dynamics of chemical processes in overtone - Excited HNO3, HNO3-H2O, H2SO4, H2SO4-H2O},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {231},
	year = {2006},
	note = {231st National Meeting of the American-Chemical-Society, Atlanta, GA, MAR 26-30, 2006},
	month = {MAR 26},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {R Benny Gerber and Miller, Yifat}
}
@article { ISI:000241526600011,
	title = {Evolution of conformational changes in the dynamics of small biological molecules: a hybrid MD/RRK approach},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {8},
	year = {2006},
	pages = {4915-4923},
	abstract = {The dynamics of long timescale evolution of conformational changes in small biological molecules is described by a hybrid molecular dynamics/RRK algorithm. The approach employs classical trajectories for transitions between adjacent structures separated by a low barrier, and the classical statistical RRK approximation when the barrier involved is high. In determining the long-time dynamics from an initial structure to a final structure of interest, an algorithm is introduced for determining the most efficient pathways (sequence of the intermediate conformers). This method uses the Dijkstra algorithm for finding optimal paths on networks. Three applications of the method using an AMBER force field are presented: a detailed study of conformational transitions in a blocked valine dipeptide; a multiple reaction path study of the blocked valine tripeptide; and the evolution in time from the beta hairpin to alpha helix structure of a blocked alanine hexapeptide. Advantages and limitations of the method are discussed in light of the results.},
	issn = {1463-9076},
	doi = {10.1039/b610872e},
	author = {Segev, Elad and Grumbach, Mikael and Gerber, Robert Benny}
}
@article { ISI:000240545000003,
	title = {New organic noble gas molecules: energetics, stability and potential energy surfaces of HCCXeCCH and HCCKrCCH},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {8},
	year = {2006},
	pages = {4175-4181},
	abstract = {The diacetylides of Xe and Kr, HCCXeCCH and HCCKrCCH, are predicted to exist as metastable, chemically-bound compounds. The electronic structure, properties of the potential energy surfaces and decomposition paths are computed and analyzed. MP2, MCSCF and CASPT2 ab initio methods are used, as appropriate for each of the properties studied. Using transition state theory and the computed barrier for decomposition, the lifetime of HCCXeCCH is calculated as a function of temperature. The molecule is predicted to be stable well above the cryogenic range, with a lifetime of 24 h at 200 K. The implications for organic chemistry of the noble gases are discussed.},
	issn = {1463-9076},
	doi = {10.1039/b606478g},
	author = {Ansbacher, Tamar and R Benny Gerber}
}
@article { ISI:000238805600016,
	title = {Classical trajectory simulations of photoionization dynamics of tryptophan: Intramolecular energy flow, hydrogen-transfer processes and conformational transitions},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {110},
	year = {2006},
	month = {JUL 13},
	pages = {8401-8408},
	abstract = {One-photon and two-photon ionization dynamics of tryptophan is studied by classical trajectory simulations using the semiempirical parametric method number 3 (PM3) potential surface in {\textquoteleft}{\textquoteleft}on the fly{\textquoteright}{\textquoteright} calculations. The tryptophan conformer is assumed to be in the vibrational ground state prior to ionization. Initial conditions for the trajectories are weighted according to the Wigner distribution function computed for that state. Vertical ionization in the spirit of the classical Franck-Condon principle is assumed. For the two-photon ionization process the ionization is assumed to go resonantively through the first excited state. Most trajectories are computed, and the analysis is carried out for the first 10 ps. A range of interesting effects are observed. The main findings are as follows: (1) Multiple conformational transitions are observed in most of the trajectories within the ultrafast duration of 10 ps. (2) Hydrogen transfer from the carboxyl group to the amino group and back has been observed. A zwitterion is formed as a transient state. (3) Two new isomers are formed during the dynamics, which have apparently not been previously observed. (4) Fast energy flow between the ring modes and the amino acid backbone is observed for both one- and two-photon ionization. However, the effective vibrational temperatures only approach the same value after 90 ps. The conformation transition dynamics, the proton-transfer processes and the vibrational energy flow are discussed and analyzed.},
	issn = {1089-5639},
	doi = {10.1021/jp0570869},
	author = {Shemesh, Dorit and R Benny Gerber}
}
@article { ISI:000207781603638,
	title = {COLL 187-On the interfacial reaction mechanism between OH and Cl-: A detailed description of the mechanism leading to release of gaseous Cl2 from marine aerosols},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {232},
	year = {2006},
	month = {SEP 10},
	issn = {0065-7727},
	author = {D{\textquoteright}Auria, Raffaella and Tobias, Douglas J. and R Benny Gerber and Miller, Yifat and Xantheas, Sotiris S.}
}
@article { ISI:000239278600010,
	title = {Dynamics of vibrational overtone excitations of H(2)SO(4), H(2)SO(4)-H(2)O: Hydrogen-hopping and photodissociation processes},
	journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {128},
	year = {2006},
	month = {AUG 2},
	pages = {9594-9595},
	issn = {0002-7863},
	doi = {10.1021/ja062890+},
	author = {Miller, Yifat and R Benny Gerber}
}
@article { ISI:000238436000003,
	title = {High coordination chemically bound compounds of noble gases with hydrocarbons: Ng(CCH)(4) and Ng(CCH)(6), (Ng=Xe or Kr)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {124},
	year = {2006},
	month = {JUN 21},
	abstract = {Ab initio calculations predict the existence of the compounds Ng(- C CH)(4) and Ng(- C CH)(6), where Ng=Xe or Kr. Presently known organic noble gas compounds have a coordination number of two at most. The Ng(- C CH)(4) molecules have D-4h symmetry, and Ng(- C CH)(6) molecules have O-h symmetry. The bonding in all these compounds is partly ionic and partly covalent, with significant contributions from both types of bonding. The relatively high vibrational frequencies and the substantial Ng-(C CH) binding energy in these species indicate that these compounds should be fairly stable, at least in cryogenic conditions. These compounds could be a very interesting addition to the range of known organic noble gas compounds. Suggestions are made on possible approaches to their preparation. (c) 2006 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.2217734},
	author = {Sheng, L. and Gerber, R. B.}
}
@article { ISI:000237831500037,
	title = {New experimental and theoretical approach to the heterogeneous hydrolysis of NO2: Key role of molecular nitric acid and its complexes},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {110},
	year = {2006},
	month = {JUN 1},
	pages = {6886-6897},
	abstract = {Although heterogeneous chemistry on surfaces in the troposphere is known to be important, there are currently only a few techniques available for studying the nature of surface-adsorbed species as well as their chemistry and photochemistry under atmospheric conditions of 1 atm pressure and in the presence of water vapor. We report here a new laboratory approach using a combination of long path Fourier transform infrared spectroscopy ( FTIR) and attenuated total reflectance (ATR) FTIR that allows the simultaneous observation and measurement of gases and surface species. Theory is used to identify the surface-adsorbed intermediates and products, and to estimate their relative concentrations. At intermediate relative humidities typical of the tropospheric boundary layer, the nitric acid formed during NO2 heterogeneous hydrolysis is shown to exist both as nitrate ions from the dissociation of nitric acid formed on the surface and as molecular nitric acid. In both cases, the ions and HNO3 are complexed to water molecules. Upon pumping, water is selectively removed, shifting the NO3-HNO3(H2O)(y) equilibria toward more dehydrated forms of HNO3 and ultimately to nitric acid dimers. Irradiation of the nitric acid-water film using 300-400 nm radiation generates gaseous NO, while irradiation at 254 nm generates both NO and HONO, resulting in conversion of surface-adsorbed nitrogen oxides into photochemically active NOx. These studies suggest that the assumption that deposition or formation of nitric acid provides a permanent removal mechanism from the atmosphere may not be correct. Furthermore, a potential role of surface-adsorbed nitric acid and other species formed during the heterogeneous hydrolysis of NO2 in the oxidation of organics on surfaces, and in the generation of gas-phase HONO on local to global scales, should be considered.},
	issn = {1089-5639},
	doi = {10.1021/jp056426n},
	author = {Ramazan, K. A. and Wingen, L. M. and Miller, Y. and Chaban, G. M. and Gerber, R. B. and Xantheas, S. S. and Finlayson-Pitts, B. J.}
}
@article { ISI:000237163300014,
	title = {Photochemical processes induced by vibrational overtone excitations: Dynamics simulations for cis-HONO, trans-HONO, HNO3, and HNO3-H2O},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {110},
	year = {2006},
	month = {APR 27},
	pages = {5342-5354},
	abstract = {Photochemical processes in HNO3, HNO3-H2O, and cis- and trans-HONO following overtone excitation of the OH stretching mode are studied by classical trajectory simulations. Initial conditions for the trajectories are sampled according to the initially prepared vibrational wave function. Semiempirical potential energy surfaces are used in {\textquoteleft}{\textquoteleft}on-the-fly{\textquoteright}{\textquoteright} simulations. Several tests indicate at least semiquantitative validity of the potential surfaces employed. A number of interesting new processes and intermediate species are found. The main results include the following: (1) In excitation of HNO3 to the fifth and sixth OH-stretch overtone, hopping of the H atom between the oxygen atoms is found to take place in nearly all trajectories, and can persist for many picoseconds. H-atom hopping events have a higher yield and a faster time scale than the photodissociation of HNO3 into OH and NO2. (2) A fraction of the trajectories for HNO3 show isomerization into HOONO, which in a few cases dissociates into HOO and NO. (3) For high overtone excitation of HONO. isomerization into the weakly bound species HOON is seen in all trajectories, in part of the events as an intermediate step on the way to dissociation into OH + NO. This process has not been reported previously. Well-established processes for HONO, including cis-trans isomerization and H hopping are also observed. (4) Only low overtone levels of HNO3-H2O have sufficiently long liftimes to be spectrocopically relevant. Excitation of these CH stretching overtones is found to result in the dissociation of the cluster H hopping, or dissociation of HNO3 does not take place. The results demonstrate the richness of processes induced by overtone excitation of HNOx species, with evidence for new phenomena. Possible relevance of the results to atmospheric processes is discussed.},
	issn = {1089-5639},
	doi = {10.1021/jp0559940},
	author = {Miller, Y. and Chaban, G. M. and Finlayson-Pitts, B. J. and Gerber, R. B.}
}
@article { ISI:000207781609482,
	title = {PHYS 579-Si(100): When glycine attacks},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {232},
	year = {2006},
	month = {SEP 10},
	issn = {0065-7727},
	author = {Mullin, Jonathan M. and Shemesh, Dorit and R Benny Gerber and Gordon, M. S.}
}
@article { ISI:000242008800040,
	title = {Selective energy and phase transfer in the photodissociation of I-2 in argon clusters: Quantum dynamics simulations},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {431},
	year = {2006},
	month = {NOV 11},
	pages = {199-203},
	abstract = {Photodissociation of I-2 in the I2Ar17 cluster is studied by quantum wavepacket simulations, using time-dependent mean-field potentials. It is found that: (a) Initial energy transfer from the 12 is Mostly to three cluster modes, which undergo multiquantum excitation. Several other modes undergo single-quantum excitation. (b) Coherent phase transfer from the 12 to specific cluster modes is found. (c) Energy transfer from initially-excited modes to the other modes becomes large after 0.6 ps. Phase space interpretation is provided by computed Wigner distributions in time. (c) 2006 Elsevier B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2006.09.063},
	author = {Eshet, H. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:000242408100001,
	title = {Stability and structure of oligomers and polymers made of xenon and hydrocarbons: Theoretical predictions},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {125},
	year = {2006},
	month = {NOV 28},
	abstract = {Calculations at B3LYP level predict the existence of three carbon chain oligomers containing HXeC C - branches: C7H8Xe2, C11H12Xe3, and C15H16Xe4. The geometries and NBO charges of the HXeC C - groups in the species are similar to those of the experimental known HXeC CH molecule, and are insensitive to the length of the carbon chain. The structures of the xenon oligomers are very similar to their hydrocarbon precursors. The energetics for C11H12Xe3 is calculated to assess the stability of these polymers. Similar to HXeCCH, C11H12Xe3 is kinetically stable and protected by a high barrier of 2.47 eV against dissociation to C11H12Xe2+Xe, and is energetically more stable by 1.30 eV than the C11H11Xe2+Xe+H products, which strongly supports the existence of the molecule. Extrapolation of the results for the oligomers suggests the existence of an extended [-CH2CH(C CXeH)-](n) polymer. A strategy for preparation is proposed. (c) 2006 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.2397674},
	author = {Sheng, Li and R Benny Gerber}
}
@article { ISI:000237931700022,
	title = {Theoretical prediction of chemically bound compounds made of argon and hydrocarbons},
	journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {128},
	year = {2006},
	month = {JUN 7},
	pages = {7156-7157},
	issn = {0002-7863},
	doi = {10.1021/ja0613355},
	author = {Sheng, L. and A. Cohen and Gerber, R. B.}
}
@article { ISI:000227386700033,
	title = {Anharmonic vibrational spectroscopy calculations for (NH3)(HF) and (NH3)(DF): fundamental, overtone, and combination transitions},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {7},
	year = {2005},
	pages = {945-954},
	abstract = {In order to study the effects of hydrogen bonding on the spectroscopic properties of (NH3)(HF) and (NH3)(DF) complexes, vibrational spectra ( including fundamental, overtone and combination transitions) were calculated using the vibrational self consistent field (VSCF) method. This ab initio VSCF method accounts for both one-dimensional anharmonicity and pair-wise mode-mode couplings for all vibrational modes of the molecule, using points on the potential energy surface (at the MP2/TZP level of theory in this study). An analysis of the coupling strength shows surprisingly important coupling effects from pair-wise interactions not expected to be major. This indicates the benefits of including all pair- wise mode-mode couplings for weakly bound systems. Hydrogen bonding induces similar to20\% red shifts for the HF and DF stretch frequencies. The corrections due to anharmonicity for these modes are -6\% and -5\%, respectively. The anharmonic corrections for the intermolecular stretch of (NH3)(HF) and (NH3)( DF) are each about -5\%. The NH3 umbrella motion has virtually no anharmonic correction in the complex, whereas free ammonia experiences a -15\% correction. Also, the closing motion as well as the opening motion is restricted. The 1 + 1 combination transition of the proton stretching and intermolecular stretching modes has remarkably large intensity, larger even than the intensities for the first overtone of the proton stretching modes. The anharmonic frequency for the fundamental HF stretch, 3268 cm(-1), is in good agreement with the experimental gas phase result, 3215 cm(-1). A comparison to solid rare-gas matrix data shows that the VSCF frequencies are a consistent improvement over the harmonic approximation. The experimental data also support the use of the MP2 level of theory for the associated electronic structure calculations.},
	issn = {1463-9076},
	doi = {10.1039/b413678k},
	author = {Brindle, C. A. and Chaban, G. M. and Gerber, R. B. and Janda, K. C.}
}
@article { ISI:000230696000022,
	title = {Ab initio vibrational calculations for H(2)SO(4) and H(2)SO(4)center dot H(2)O: Spectroscopy and the nature of the anharmonic couplings},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {109},
	year = {2005},
	month = {JUL 28},
	pages = {6565-6574},
	abstract = {Vibrational frequencies for fundamental, overtone, and combination excitations of sulfuric acid (H(2)SO(4)) and of sulfuric acid monohydrate cluster (H(2)SO(4)(.)H(2)O) are computed directly from ab initio MP2/TZP potential surface points using the correlation-corrected vibrational self-consistent field (CC-VSCF) method, which includes anharmonic effects. The results are compared with experiment. The computed transitions show in nearly all cases good agreement with experimental data and consistent improvement over the harmonic approximation. The CC-VSCF improvements over the harmonic approximation are largest for the overtone and combination excitations and for the OH stretching fundamental. The agreement between the calculations and experiment also supports the validity of the MP2/TZP potential surfaces. Anharmonic coupling between different vibrational modes is found to significantly affect the vibrational frequencies. Analysis of the mean magnitude of the anharmonic coupling interactions between different pairs of normal modes is carried out. The results suggest possible mechanisms for the internal flow of vibrational energy in H(2)SO(4) and H(2)SO(4)(.) H(2)O.},
	issn = {1089-5639},
	doi = {10.1021/jp058110l},
	author = {Miller, Y. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000229940500007,
	title = {Anharmonic vibrational frequency calculations of 5,6-dihydrouracil and its complex with water: testing improved semiempirical potentials for biological molecules},
	journal = {MOLECULAR PHYSICS},
	volume = {103},
	year = {2005},
	month = {JUN 10},
	pages = {1505-1520},
	abstract = {The anharmonic vibrational spectra of the mutant nucleobase 5,6 dihydrouracil (DHU) and its complex with water are computed and the results are analysed with focus on the properties of the anharmonic coupling between different modes. A recently proposed potential surface is used, based on improving the potential from semiempirical PM3 electronic structure theory. This improved potential energy surface is obtained by a coordinate scaling that yields agreement for harmonic frequencies obtained through ab initio (MP2) or DFT methods. The improved PM3 potentials implemented herein give anharmonic frequencies that are in good agreement with experiment for isolated DHU. Similarly anharmonic frequencies for the DHU-water complex give good agreement when compared to experiments carried out on a remarkably similar model system; uracil-water. This supports the use of the improved PM3 potentials for the spectrochemical description of nucleobases and related molecules. The anharmonic frequencies for the scaled PM3 potential are computed by the vibrational self-consistent field (VSCF) method. The anharmonic coupling interaction between different vibrational modes are analyzed and characterized. For example, the CO out of plane bending mode in isolated DHU was observed to couple most strongly with the NH stretch mode at 3478 cm(-1). In the case of the DHU-H2O complex, strong coupling was observed between the O-3H water stretch and the CO out of plane bending modes of DHU at 759 cm(-1). The results suggest insights into patterns of intramolecular vibrational energy transfer in DHU and DHU-H2O.},
	issn = {0026-8976},
	doi = {10.1080/00268970500105201},
	author = {Adesokan, A. A. and Fredj, E. and Brown, E. C. and Gerber, R. B.}
}
@article { ISI:000230332400004,
	title = {Different chemical dynamics for different conformers of biological molecules: Photoionization of glycine},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {122},
	year = {2005},
	month = {JUN 22},
	abstract = {Single-photon ionization dynamics of two conformers of glycine is studied by classical trajectory simulations using the semiempirical PM3 potential surface in {\textquoteleft}{\textquoteleft}on the fly{\textquoteright}{\textquoteright} calculations. Initial conditions for the trajectories are weighted according to the Wigner distribution function computed for the initial vibrational ground state. Vertical ionization in the spirit of the classical Franck-Condon principle is assumed. The dynamics of the two conformers are compared during the first 10 ps. The comparison shows very different dynamical behavior for the two conformers. In particular, the chemical fragmentation pathways differ in part. Also, one of the conformers gives much higher rates of conformational transitions, while the other conformer gives larger chemical fragmentation yields. The example shows significantly different chemical dynamics for two conformers close in energy and separated by a low barrier. (c) 2005 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1937407},
	author = {Shemesh, D. and Gerber, R. B.}
}
@article { ISI:000229275600063,
	title = {Photoionization dynamics of glycine adsorbed on a silicon cluster: {\textquoteleft}{\textquoteleft}On-the-fly{\textquoteright}{\textquoteright} simulations},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {122},
	year = {2005},
	month = {MAY 8},
	abstract = {Dynamics of glycine chemisorbed on the surface of a silicon cluster is studied for a process that involves single-photon ionization, followed by recombination with the electron after a selected time delay. The process is studied by {\textquoteleft}{\textquoteleft}on-the-fly{\textquoteright}{\textquoteright} molecular dynamics simulations, using the semiempirical parametric method number 3 (PM3) potential energy surface. The system is taken to be in the ground state prior to photoionization, and time delays from 5 to 50 fs before the recombination are considered. The time evolution is computed over 10 ps. The main findings are (1) the positive charge after ionization is initially mostly distributed on the silicon cluster. (2) After ionization the major structural changes are on the silicon cluster. These include Si-Si bond breaking and formation and hydrogen transfer between different silicon atoms. (3) The transient ionization event gives rise to dynamical behavior that depends sensitively on the ion state lifetime. Subsequent to 45 fs evolution in the charged state, the glycine molecule starts to rotate on the silicon cluster. Implications of the results to various processes that are induced by transient transition to a charged state are discussed. These include inelastic tunneling in molecular devices, photochemistry on conducting surfaces, and electron-molecule scattering. (c) 2005 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1894052},
	author = {Shemesh, D. and Baer, R. and Seideman, T. and Gerber, R. B.}
}
@article { ISI:000229064600001,
	title = {Prediction of a linear polymer made of xenon and carbon},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {122},
	year = {2005},
	month = {MAY 1},
	abstract = {Electronic structure calculations predict the existence of a novel type of a chemically bound noble gas compound. The predicted species is an extended linear and periodic polymer, made of the repeat unit -(XeCC)-, where CC is the acetylenic group. The polymer has a strong partly ionic nature, with positive partial charge on the xenon atoms and a negative one on the CC groups. High energy barriers are found for the removal of a Xe atom from the chain, indicating high stability. This is the first polymer with a noble-gas-containing building block. 2005 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1903943},
	author = {Brown, E. C. and A. Cohen and Gerber, R. B.}
}
@article { ISI:000228677400022,
	title = {Theoretical study of anharmonic vibrational spectra of HNO(3), HNO(3)-H(2)O, HNO(4): Fundamental, overtone and combination excitations},
	journal = {CHEMICAL PHYSICS},
	volume = {313},
	year = {2005},
	month = {JUN 27},
	pages = {213-224},
	abstract = {Vibrational frequencies are computed for the fundamental, OH stretching overtone and combination transitions of HNO(3), HNO(4) and the HNO(3)-H(2)O complex. The frequencies are computed directly from ab initio MP2 potential surface points, using the correlation corrected vibrational self-consistent field (CC-VSCF) method, which includes anharmonic effects. The results are compared with experimental data. The computed fundamental transitions are in accord with experiment. The main improvement over the harmonic approximation is for the OH stretching frequencies. The OH overtone excitations (up to the 3rd overtone) of HNO(3), HNO(4) are also in good accord with experiment. For overtone levels near the dissociation threshold, the deviations from experiment are larger, as the VSCF method is unsatisfactory for the extremely large anharmonicities in these cases. Finally, very satisfactory results are obtained for the combination mode transitions. The main conclusions are (1) CC-VSCF seems to work well also for low overtone excitations and for combination transitions. (2) The MP2/TZP potential surfaces, used in the CC-VSCF calculations, are by the test of spectroscopy adequate for these species. The results are encouraging for VSCF calculations of larger, related systems such as HNO(3)-(H(2)O)(n) 17 > 1. (c) 2005 Elsevier B.V. All rights reserved.},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2005.01.012},
	author = {Miller, Y. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000231042500025,
	title = {Vibrational spectroscopy of the G center dot center dot center dot C base pair: Experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {109},
	year = {2005},
	month = {AUG 11},
	pages = {6974-6984},
	abstract = {The results of harmonic and anharmonic frequency calculations on a guanine-cytosine complex with an enolic structure (a tautomeric form with cytosine in the enol form and with a hydrogen at the 7-position on guanine) are presented and compared to gas-phase IR-UV double resonance spectral data. Harmonic frequencies were obtained at the RI-MP2/cc-pVDZ, RI-MP2/TZVPP, and semiempirical PM3 levels of electronic structure theory. Anharmonic frequencies were obtained by the CC-VSCF method with improved PM3 potential surfaces; the improved PM3 potential surfaces are obtained from standard PM3 theory by coordinate scaling such that the improved PM3 harmonic frequencies are the same as those computed at the RI-MP2/cc-pVDZ level. Comparison of the data with experimental results indicates that the average absolute percentage deviation for the methods is 2.6\% for harmonic RI-MP2/cc-pVDZ (3.0\% with the inclusion of a 0.956 scaling factor that compensates for anharmonicity), 2.5\% for harmonic RI-MP2/TZVPP (2.9\% with a 0.956 anharmonicity factor included), and 2.3\% for adapted PM3 CC-VSCF; the empirical scaling factor for the ab initio harmonic calculations improves the stretching frequencies but decreases the accuracy of the other mode frequencies. The agreement with experiment supports the adequacy of the improved PM3 potentials for describing the anharmonic force field of the G(...)C base pair in the spectroscopically probed region. These results may be useful for the prediction of the pathways of vibrational energy flow upon excitation of this system. The anharmonic calculations indicate that anharnionicity along single mode coordinates can be significant for simple stretching modes. For several other cases, coupling between different vibrational modes provides the main contribution to anharmonicity. Examples of strongly anharmonically coupled modes are the symmetric stretch and group torsion of the hydrogen-bonded NH2 group on guanine, the OH stretch and torsion of the enol group on cytosine, and the NH stretch and NH out-of-plane bend of the non-hydrogen-bonded NH group on guanine.},
	issn = {1089-5639},
	doi = {10.1021/jp051767m},
	author = {Brauer, B. and Gerber, R. B. and Kabelac, M. and Hobza, P. and Bakker, J. M. and Riziq, A. G. A. and de Vries, M. S.}
}
@article { ISI:000223655701428,
	title = {Approximate simulations of quantum dynamics for systems of many stoms: Separable methods and extensions},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {227},
	year = {2004},
	note = {227th ACS National Meeting, Anaheim, CA, MAR 28-APR 01, 2004},
	month = {MAR 28},
	pages = {U273},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Gerber, R. B. and Fredj, E. and Jungwirth, P.}
}
@article { ISI:000222766400003,
	title = {Formation of novel rare-gas molecules in low-temperature matrices},
	journal = {ANNUAL REVIEW OF PHYSICAL CHEMISTRY},
	volume = {55},
	year = {2004},
	pages = {55-78},
	abstract = {Progress in the study of a new class of chemically bound compounds of noble-gas atoms is reviewed. The focus is on rare-gas molecules of the form HNgY, where Ng is a noble-gas atom and Y is an electronegative group, prepared by photolysis of HY in the rare-gas matrix. Other related types of new molecules of noble-gas atoms are discussed as well. Topics discussed in this review include: (a) The nature of bonding and the energetic stability of the compounds. (b) The vibrational spectroscopy of the molecules, and its role in identification of the species. (c) The mechanism and dynamics of photochemical formation of HNgY in the matrix, and the pathways for thermal and infrared (IR)-induced decomposition. Specifically, attention is given to the issue of {\textquoteleft}{\textquoteleft}direct{\textquoteright}{\textquoteright} formation following photolysis of HY versus {\textquoteleft}{\textquoteleft}delayed{\textquoteright}{\textquoteright} formation involving H atom diffusion. (d) Molecules of the lighter rare gases Ar, Ne, and He, focusing on the experimentally prepared HArF and on theoretical predictions suggesting the existence of other molecules. (e) The most-recently discovered photochemically induced insertion compounds of Ng into hydrocarbons, such as HXeCCH. (f) Clusters of HNgY with other molecules. The possible existence of neat aggregates and crystals of HNgY The reviewed state-of-the-art suggests this field is at an early stage of development with major open questions bearing on the surprising properties of the molecules and on the formation mechanisms. These are part of the challenge for the future.},
	issn = {0066-426X},
	doi = {10.1146/annurev.physchem.55.091602.094420},
	author = {Gerber, R. B.}
}
@article { ISI:000223655603428,
	title = {Overtone spectroscopy and overtone-induced processes in HONO, HNO3, HNO4 and HMO3 and HNO3-H2O.},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {227},
	year = {2004},
	note = {227th National Meeting of the American-Chemical Society, Anaheim, CA, MAR 28-APR 01, 2004},
	month = {MAR 28},
	pages = {U1024},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Gerber, R. B. and Miller, Y. and Brown, E.}
}
@article { ISI:000222663300015,
	title = {Photodissociation of HCl and small (HCl)(m) complexes in and on large Ar-n clusters},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {121},
	year = {2004},
	month = {JUL 15},
	pages = {1293-1302},
	abstract = {Photodissociation experiments were carried out at 193 nm for single HCl molecules which are adsorbed on the surface. of large Ar-n clusters and small (HCl)(m) complexes which are embedded in the interior of these clusters. For the surface case the size dependence is measured for the average sizes =140-1000. No cage exit events are observed in, agreement with the substitutional position, of the molecule deeply buried in. the outermost shell. This result is confirmed by a molecular dynamics simulation of the pickup process under realistic conditions concerning the experiment and the interaction potentials. The calculations of the dissociation process employ the surface hopping model., For the embedded case the average sizes covered are =3 and 6 and =8-248. The kinetic energy of the H atom fragments is measured exhibiting peaks at zero and around 2.0 eV which mark completely caged and unperturbed fragments, respectively. The ratio of theses peaks strongly depends on the cluster size and agrees well with theoretical predictions for one and two closed icosahedral shells, in which the nonadiabatic coupling of all states was accounted for. (C) 2004 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1763570},
	author = {Nahler, N. H. and Farnik, M. and Buck, U. and Vach, H. and Gerber, R. B.}
}
@article { ISI:000225924800002,
	title = {Photoionization dynamics of glycine: The first 10 picoseconds},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {108},
	year = {2004},
	month = {DEC 30},
	pages = {11477-11484},
	abstract = {Single photon ionization dynamics of glycine is studied by classical trajectory simulations using the semiempirical PM3 potential surface in {\textquoteleft}{\textquoteleft}on the fly{\textquoteright}{\textquoteright} calculations. The glycine conformer is assumed to be in the vibrational ground state prior to ionization. Initial conditions for the trajectories are weighted according to the Wigner distribution function computed for that state. Vertical ionization in the spirit of the classical Franck-Condon principle is assumed. The main findings are as follows: (1) The photoionization triggers a fast internal rotation about the C-C bond, with the NH(2) group rotating in one direction, and the COOH group rotating in the opposite direction. For the trajectories where the fast rotation occurs, it persists till the end of the simulation (10 ps). The yield for this process is about 6\%, suggesting it may be experimentally observable. (2) For many of the trajectories, the photoproduced glycine ion exhibits {\textquoteleft}{\textquoteleft}hops{\textquoteright}{\textquoteright} between two conformer structures. The rates computed from the dynamics for these conformational transitions differ considerably from RRK predictions. (3) Different behavior of vibrational energy flow is found for different types of modes. There is no significant approach to statistical distribution of the energy throughout the first 10 picoseconds. (4) The preferred dissociation channel is the C-C bond cleavage. Indeed, fragmentation is observed for a few trajectories, one of them shows H atom hopping from the amino group to the carbonyl group prior to dissociation. Another trajectory shows only this hydrogen transfer and the transfer back. Possible experimental implications of some of the findings are briefly discussed.},
	issn = {1089-5639},
	doi = {10.1021/jp040331o},
	author = {Shemesh, D. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000222182100002,
	title = {Spectroscopically-tested, improved, semi-empirical potentials for biological molecules: Calculations for glycine, alanine and proline},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {6},
	year = {2004},
	month = {MAY 21},
	pages = {2543-2556},
	abstract = {A modification of the semi-empirical PM3 electronic structure method is proposed. It employs a coordinate scaling procedure, such that the harmonic frequencies from the modified PM3 potentials for lower-energy conformers of glycine (conformer 1), alanine (conformers I and 11) and proline (conformer 11), fit more closely with ab initio (MP2/DZP) harmonic frequencies. The anharmonic frequencies are then calculated using the modified PM3 surfaces with the Vibrational Self-Consistent Field (VSCF) and Correlation-Corrected VSCF (CC-VSCF) methods. The computed anharmonic frequencies are in very good accord with spectroscopic experiments for the three amino acids. The results are much superior to those obtained from standard (unscaled) PM3 potentials, indicating that the modified PM3 potentials may be used as high quality potentials for biological molecules, at least in the configuration ranges pertinent to vibrational spectroscopy. The scaling parameters computed for the lowest energy conformers listed above were tested for transferability: they were used in computing the anharmonic spectra of two other conformers (glycine 11 and proline 1). The good agreement of the resulting frequencies with observed frequencies, indicates the transferability of the scaling parameters. It is concluded from this study that the improved PM3 potentials offer accurate and computationally efficient force fields for vibrational spectroscopy calculations of biological molecules. Possible additional applications of the new potentials are discussed.},
	issn = {1463-9076},
	doi = {10.1039/b315326f},
	author = {Brauer, B. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000223655603299,
	title = {Trapping of hydroxyl radical and ozone at aqueous aerosol surfaces: A molecular dynamics study.},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {227},
	year = {2004},
	note = {227th National Meeting of the American-Chemical Society, Anaheim, CA, MAR 28-APR 01, 2004},
	month = {MAR 28},
	pages = {U1002-U1003},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Roeselova, M. and Tobias, D. J. and Gerber, R. B. and Jungwirth, P.}
}
@article { ISI:000221454500006,
	title = {Ultraviolet spectroscopy of large water clusters: Model and calculations for (H2O)(n), for n=8, 11, 20, 40, and 50},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {108},
	year = {2004},
	month = {MAY 20},
	pages = {4405-4411},
	abstract = {The UV absorption spectra of neat water clusters (H2O)(n) of sizes in the range of n = 8-50 are computed. The simple model used for the excited states includes the dependence of the excitonic interactions on both the intermolecular and intramolecular coordinates. For a cluster (H2O)(n), n excitonic potential energy surfaces are computed for geometries in the Franck-Condon region. The Coker-Watts potential is used to describe the interactions in the electronic ground state, and molecular dynamics simulations are performed to sample geometries for the classical Franck-Condon calculations. There are numerous crossings of different excitonic potential surfaces for (H2O)(n) in the range of the geometries sampled. The main findings are (i) the main absorption peak of (H2O)(n) shifts to the blue and increases in width as the cluster size n is increased; (ii) the widths of the absorption bands increase with temperature, e.g., for (H2O)(20), the width is 1.2 eV at 80 K and 1.6 eV at 220 K; (iii) several well-resolved peaks within the absorption band are found for some of the systems at certain temperatures, and in such cases, each of the peaks generally results from absorption into different excitonic states; (iv) although the absorption peaks are strongly shifted to the blue, with respect to the (H2O) monomer, for some cluster sizes, a weak absorption tail to the red side is also observed as the temperature increases.},
	issn = {1089-5639},
	doi = {10.1021/jp030678b},
	author = {Miller, Y. and Fredj, E. and Harvey, J. N. and Gerber, R. B.}
}
@article { ISI:000183592100025,
	title = {{{Anharmonic vibrational spectroscopy of the F(-)(H(2)O)(n) complexes},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {107},
	year = {2003},
	month = {JUN 19},
	pages = {4952-4956},
	abstract = {We report anharmonic vibrational spectra (fundamentals, first overtones) for the F(-)(H(2)O) and F(-)(H(2)O)(2) clusters computed at the MP2 and CCSD(T) levels of theory with basis sets of triple-zeta quality. Anharmonic corrections were estimated via the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The CC-VSCF anharmonic spectra obtained on the potential energy surfaces evaluated at the CCSD(T) level of theory are the first ones reported at a correlated level beyond MP2. We have found that the average basis set effect (TZP vs aug-cc-pVTZ) is on the order of 30-40 cm(-1), whereas the effects of different levels of electron correlation [MP2 vs CCSD(T)] are smaller, 20-30 cm(-1). However, the basis set effect is much larger in the case of the H-bonded O-H stretch of the F(-)(H(2)O) cluster amounting to 100 cm(-1) for the fundamentals and 200 cm(-1) for the first overtones. Our calculations are in agreement with the limited available set of experimental data for the F(-)(H(2)O) and F(-)(H(2)O)(2) systems and provide additional information that can guide further experimental studies.},
	issn = {1089-5639},
	doi = {10.1021/jp0343483},
	author = {Chaban, G. M. and Xantheas, S. S. and Gerber, R. B.}
}
@article { ISI:000185421400004,
	title = {First compounds with argon-carbon and argon-silicon chemical bonds},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {119},
	year = {2003},
	month = {OCT 1},
	pages = {6415-6417},
	abstract = {Argon is an extremely chemically inert element. HArF is presently the only experimentally known neutral molecule containing a chemically bound argon atom. Ab initio calculations at the MP2 and CCSD(T) levels presented here suggest, however, the existence of whole families of additional molecules. Explicitly predicted are FArCCH, with an argon-carbon bond, and FArSiF(3), with an argon-silicon bond. These metastable compounds are found to be protected from decomposition by relatively high energy barriers. Other organo-argon and organo-silicon molecules derived from the above should be equally stable. The results may open the way to a substantial field of {\textquoteleft}{\textquoteleft}argon chemistry.{\textquoteright}{\textquoteright} (C) 2003 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1613631},
	author = {A. Cohen and Lundell, J. and Gerber, R. B.}
}
@article { ISI:000183359300018,
	title = {A gate to organokrypton chemistry: HKrCCH},
	journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {125},
	year = {2003},
	month = {JUN 11},
	pages = {6876-6877},
	issn = {0002-7863},
	doi = {10.1021/ja0355269},
	author = {Khriachtchev, L. and Tanskanen, H. and A. Cohen and Gerber, R. B. and Lundell, J. and Pettersson, M. and Kiljunen, H. and Rasanen, M.}
}
@article { ISI:000186574500024,
	title = {Impact, trapping, and accommodation of hydroxyl radical and ozone at aqueous salt aerosol surfaces. A molecular dynamics study},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
	volume = {107},
	year = {2003},
	month = {NOV 20},
	pages = {12690-12699},
	abstract = {Collisions of the gaseous hydroxyl (OH) radical and ozone (O-3) with the surfaces of sodium chloride or iodide solutions, as well as with the surface of neat water, were investigated by molecular dynamics simulations. The principal intent was to answer atmospherically relevant questions concerning the trapping and accommodation of the OH and O-3 species at the surface and their uptake into the bulk solution. Although trapping is substantial for both species, OH adsorbs and absorbs significantly better than O-3. Most of the trapped O-3 molecules desorb from the surface within 50 ps, whereas a significant fraction of OH radicals remains at the interface for time intervals exceeding 100 ps. The aqueous surface has also an orientational effect on the OH species, favoring geometries with the H atom pointing toward the aqueous bulk. The effect of the dissolved salt on the trapping efficiency is minor; therefore, most likely, atomic ions solvated in aqueous aerosols do not act as strong scavengers of reactive gases in the atmosphere. However, frequent and relatively long contacts between the adsorbed molecules and halide anions do occur, allowing for heterogeneous atmospheric chemistry in the interfacial layer.},
	issn = {1520-6106},
	doi = {10.1021/jp030592i},
	author = {Roeselova, M. and Jungwirth, P. and Tobias, D. J. and Gerber, R. B.}
}
@article { ISI:000183585400026,
	title = {Photodissociation of oriented HXeI molecules generated from HI-Xe-n clusters},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {119},
	year = {2003},
	month = {JUL 1},
	pages = {224-231},
	abstract = {We report the production in the gas phase of ionically bound HXeI molecules. The molecules are generated by the photodissociation of HI molecules in large Xe-n clusters and are identified from the asymmetry of the detected H atom fragments arising from the dissociation of oriented HXeI. The orientation, resulting from a synergistic action of a pulsed laser field with a weak electrostatic field, is quite pronounced, due to a large ratio of the polarizability anisotropy to the rotational constant of HXeI. (C) 2003 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1577311},
	author = {Nahler, N. H. and Baumfalk, R. and Buck, U. and Bihary, Z. and Gerber, R. B. and Friedrich, B.}
}
@article { ISI:000187062401994,
	title = {Ultrafast cage-induced spin flip processes in molecular photodissociation in matrices and clusters.},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {226},
	year = {2003},
	note = {226th National Meeting of the American-Chemical-Society, NEW YORK, NY, SEP 07-11, 2003},
	month = {SEP},
	pages = {U429},
	publisher = {Amer Chem Soc},
	issn = {0065-7727},
	author = {Gerber, R. B. and Niv, M. Y. and A. Cohen}
}
@article { ISI:000181363000013,
	title = {Vibrational spectroscopy and the development of new force fields for biological molecules},
	journal = {BIOPOLYMERS},
	volume = {68},
	year = {2003},
	month = {MAR},
	pages = {370-382},
	abstract = {The role of vibrational spectroscopy in the testing of force fields of biological molecules and in the determination of improved force fields is discussed. Analysis shows that quantitative testing of potential energy surfaces by comparison with spectroscopic data generally requires calculations that include anharmonic couplings between different vibrational modes. Applications of the vibrational self-consistent field (VSCF) method to calculations of spectroscopy of biological molecules are presented, and comparison with experiment is used to determine the merits and flaws of various types of force fields. The main conclusions include the following: (1) Potential surfaces from ab initio methods at the level of MP2 yield very satisfactory agreement with spectroscopic experimental data. (2) By the test of spectroscopy, ab initio force fields are considerably superior to the standard versions of force fields such as AMBER or OPLS. (3) Much of the spectroscopic weakness of AMBER and OPLS is due to incorrect description of anharmonic coupling, between different vibrational modes. (4) Potential surfaces of the QM/MM (Quantum Mechanics/Molecular Mechanics) type, and potentials based on improved versions of semi-empirical electronic structure theory, which are feasible for large biological molecules, yield encouraging results by the test of vibrational spectroscopy. (C) 2003 Wiley Periodicals, Inc.},
	issn = {0006-3525},
	doi = {10.1002/bip.10293},
	author = {Gerber, R. B. and Chaban, G. M. and Gregurick, S. K. and Brauer, B.}
}
@article { ISI:000186492900032,
	title = {Delayed formation dynamics of HArF and HKrF in rare-gas matrices},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {119},
	year = {2003},
	month = {DEC 1},
	pages = {11278-11284},
	abstract = {HArF and HKrF are chemically bound rare-gas compounds that have been produced by photolysis of HF and subsequent thermal annealing in the respective rare-gas matrices. In this paper we present a computational study of the delayed, thermally induced formation of these molecules in the matrix. Using realistic potentials for the molecular and guest-host interactions, the potential energy along the minimum energy paths for formation is evaluated, and thermal transition rates are computed using a Monte Carlo transition state method. A closely packed, dissociated configuration of the molecular fragments is found to play an important role, both as the possible trapping site of the photolyzed fragments, and as an intermediate structure for diffusion-controlled formation. The computed threshold temperatures of formation for the HArF and HKrF molecules at different matrix sites are in good agreement with experimental findings and with previous site assignments for these molecules. (C) 2003 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1621851},
	author = {Bihary, Z. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000175326100021,
	title = {An upper limit to the concentration of an SO2 complex at the air water interface at 298 K: infrared experiments and ab initio calculations},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {4},
	year = {2002},
	pages = {1832-1838},
	abstract = {Unique reactions occurring at the interface between air and aqueous solutions are increasingly recognized to be of potential importance in atmospheric processes. Sulfur dioxide was one of the first species for which experimental evidence for the existence of a surface complex was obtained by several different groups, based on the kinetics of SO2 uptake into aqueous solutions, large decreases in surface tension and second harmonic generation spectroscopic studies. The uptake has been proposed to involve an uncharged surface complex which subsequently converts into ionic species. We report here the results of a search for an uncharged SO2 complex at or near the surface using attenuated total reflectance Fourier transform infrared spectrometry (ATR-FTIR) at 298 K guided by ab initio calculations of a 1:1 SO2-H2O complex. No infrared absorption bands attributable to such a complex of SO2 were observed experimentally in the expected region, giving an upper bound of 4 x 10(14) SO2 cm(-2) to the concentration of neutral SO2 molecules weakly sorbed to the surface in equilibrium with similar to1 atm SO2(g). The implications for the nature of the surface species and previous observations are discussed.},
	issn = {1463-9076},
	doi = {10.1039/b108907b},
	author = {Yang, H. S. and Wright, N. J. and Gagnon, A. M. and Gerber, R. B. and Finlayson-Pitts, B. J.}
}
@article { ISI:000178010400026,
	title = {Ab initio and improved empirical potentials for the calculation of the anharmonic vibrational states and intramolecular mode coupling of N-methylacetamide},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {106},
	year = {2002},
	month = {SEP 19},
	pages = {8696-8707},
	abstract = {The second-order Moller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the trans,, configuration, including all degrees of freedom. The anharmonic vibrational states and the spectroscopy are directly computed from this potential surface using the correlation corrected vibrational self-consistent field (CC-VSCF) method. The results are compared with CC-VSCF calculations using both the standard and improved empirical Amber-like force fields and available low-temperature experimental matrix data. Analysis of our calculated spectroscopic results show that (1) the excellent agreement between the ab initio CC-VSCF calculated frequencies and the experimental data suggest that the computed anharmonic potentials for N-methylacetamide are of a very high quality. (2) For most transitions, the vibrational frequencies obtained from the ab initio CC-VSCF method are superior to those obtained using the empirical CC-VSCF methods, when compared with experimental data. However, the improved empirical force field yields better agreement with the experimental frequencies as compared with a standard AMBER-type force field. (3) The improved empirical force field in particular overestimates anharmonic couplings for the amide 11 mode, the methyl asymmetric bending modes, the out-of-plane methyl bending modes, and the methyl distortions. (4) Disagreement between the ab initio and empirical anharmonic couplings is greater than the disagreement between the frequencies, and thus the anharmonic part of the empirical potential seems to be less accurate than the harmonic contribution. (5) Both the empirical and ab initio CC-VSCF calculations predict a negligible anharmonic coupling between the amide I and other internal modes. The implication of this is that the intramolecular energy flow between the amide I and the other internal modes may be smaller than anticipated. These results may have important implications for the anharmonic force fields of peptides, for which N-methylacetamide is a model.},
	issn = {1089-5639},
	doi = {10.1021/jp025633+},
	author = {Gregurick, S. K. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000174305300018,
	title = {Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)(n) (n=3, 4) and mixed hydrogen fluoride/water (HF)(n)(H(2)O)(n) (n=1, 2, 4) clusters},
	journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
	volume = {58},
	year = {2002},
	month = {MAR 1},
	pages = {887-898},
	abstract = {Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)(n) with n = 3, 4 and mixed clusters of hydrogen fluoride with water (HF)(n)(H(2)O)(n) where n = 1, 2. For the (HF)(4)(H(2)O)(4) complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)(n), good agreement is found with experimental data. This agreement shows that the Moller-Plesset (MP2) potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)(n)(H(2)O)(n) experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments. Published by Elsevier Science B.V.},
	issn = {1386-1425},
	doi = {10.1016/S1386-1425(01)00676-X},
	author = {Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000179028000001,
	title = {Calculation of anharmonic vibrational spectroscopy of small biological molecules},
	journal = {PHYSCHEMCOMM},
	volume = {5},
	year = {2002},
	month = {OCT 15},
	pages = {142-150},
	abstract = {The role of anharmonic effects in the vibrational spectroscopy of small biological molecules and their 1:1 complexes with water is discussed. The strengths and limitations of the vibrational self-consistent field (VSCF) method and its extensions as a computational tool for this purpose are examined. Anharmonic coupling between different vibrational modes is found to be very important for these systems, even for fundamental transitions, and incorporation of these effects seems essential for quantitative interpretation of experimental data. Both analytical, empirical force fields, and potential surfaces computed from electronic structure methods are used in VSCF calculations of several benchmark systems and compared with experimental spectroscopic data. Glycine in several conformers, the glycine water complex, and N-methylacetamide are among the systems discussed. The main conclusions are: (1) Electronic structure methods such as MP2/DZP and density functional B97, give very good agreement with experimental data. Thus, MP2 and B97 clearly provide an accurate description of the anharmonic interactions. VSCF calculations, including all modes, with MP2, B97 and other successful methods are presently feasible for molecules with up to 15-20 atoms. (2) The electronic structure methods seem to give spectroscopic predictions in much better accord with experiment than standard empirical force fields such as AMBER or OPLS. The anharmonic couplings provided by these methods differ greatly, in the cases tested to date, from the ab initio ones. The implications of these results for future modeling of small biomolecules are discussed. Comments are provided on future directions in this subject, including extensions to large biomolecules.},
	issn = {1460-2733},
	doi = {10.1039/b208000a},
	author = {Gerber, R. B. and Brauer, B. and Gregurick, S. K. and Chaban, G. M.}
}
@article { ISI:000177351100003,
	title = {Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {117},
	year = {2002},
	month = {AUG 22},
	pages = {3541-3547},
	abstract = {A new algorithm for computing anharmonic vibrational states for polyatomic molecules is proposed. The algorithm starts with the vibrational self-consistent field (VSCF) method and uses degenerate perturbation theory to correct for effects of correlation between different vibrational modes. The algorithm is developed in a version that computes the anharmonic vibrational spectroscopy directly from potential energy surface points calculated by using ab initio codes. The method is applied to several molecules where near degeneracies occur for excited vibrational states, including HOOH, HSSH, and HOOOH. The method yields results in very good accordance with experiments and generally provides improvements over nondegenerate perturbation corrections for VSCF. (C) 2002 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1494978},
	author = {Matsunaga, N. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000173618400025,
	title = {HKrF in solid krypton},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {116},
	year = {2002},
	month = {FEB 8},
	pages = {2508-2515},
	abstract = {A new krypton-containing compound, HKrF, has been prepared in a low-temperature Kr matrix via VUV photolysis of the HF precursor and posterior thermal mobilization of H and F atoms. All three fundamental vibrations have been observed in the FTIR spectra at similar to1950 cm(-1) (H-Kr stretch), similar to650 cm(-1) (bending), and similar to415 cm(-1) (Kr-F stretch). Two distinct sites of HKrF have been identified. The energy difference between the H-Kr stretching vibrations for the two sites is remarkably large (26 cm(-1)), indicating a strong influence of the environment. In annealing after the photolysis of the precursor, HKrF is formed in two different stages: at 13-16 K from closely trapped H+F pairs and at T>24 K due to more extensive mobility of H and F atoms in the matrix. HKrF in a less stable site decreases at temperatures above 32 K, the other site being stable up to the sublimation temperature of the matrix. The photodecomposition cross section for HKrF has been measured between 193 and 350 nm and compared with the cross sections of the previously reported HArF and HKrCl molecules. The condensed-phase VSCF (vibrational self-consistent field) calculations suggest that the more stable form is a single-substitutional site and the less stable form is a double-substitutional site of HKrF in solid Kr. The gas to matrix shifts for these sites are predicted to be +(9-26) cm(-1) for the H-Kr stretching and the bending vibrations and -(7-10) cm(-1) for the Kr-F stretching vibrations. (C) 2002 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1434992},
	author = {Pettersson, M. and Khriachtchev, L. and Lignell, A. and Rasanen, M. and Bihary, Z. and Gerber, R. B.}
}
@article { ISI:000174493600018,
	title = {Paraneoplastic syndromes associated with bronchogenic carcinoma},
	journal = {CLINICS IN CHEST MEDICINE},
	volume = {23},
	year = {2002},
	month = {MAR},
	pages = {257+},
	abstract = {Paraneoplastic syndromes associated with lung cancer are diverse in their presentation, pathophysiology, and implications. They can be seen as a diagnostic and therapeutic challenge or as an opportunity to detect an otherwise asymptomatic malignancy. Unraveling the mechanisms that produce these syndromes will lead to insight into tumor biology that will be translated into novel approaches for early detection and therapy.},
	issn = {0272-5231},
	doi = {10.1016/S0272-5231(03)00071-6},
	author = {Gerber, R. B. and Mazzone, P. and Arroliga, A. C.}
}
@article { ISI:000183532000005,
	title = {Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an argon cluster},
	journal = {ISRAEL JOURNAL OF CHEMISTRY},
	volume = {42},
	year = {2002},
	pages = {157-162},
	abstract = {The Classical Separable Potential (CSP) method, which is a mean-field approximation to multidimensional quantum dynamics, is applied to the dephasing process of a vibrationally excited HArF molecule in an argon cluster at low temperatures. Dephasing timescales of the order of 1 ps are estimated for dynamics following fundamental excitation of either the H-Ar or the Ar-F stretching mode of HArF. The CSP approach is valid over such timescales, and it is thus a viable approach to quantum simulations of dephasing at low temperatures. Vibrational relaxation is much slower: Quasi-classical molecular dynamics simulations yield a relaxation time around 100 ps for the initial v = 1 Ar-F stretching excitation. Such timescales are beyond the validity range of CSP; therefore, this or similar separable methods are inapplicable for vibrational energy decay.},
	issn = {0021-2148},
	doi = {10.1560/B2R2-BMUA-AM1L-HCMB},
	author = {Jungwirth, P. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:000177684400002,
	title = {Stability of a chemically bound helium compound in high-pressure solid helium},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {117},
	year = {2002},
	month = {SEP 15},
	pages = {5105-5108},
	abstract = {HHeF, a chemically-bound helium compound, has been predicted to be metastable in the gas phase. It decays by tunneling through energy barriers in picosecond timescales into He+HF and H+He+F. This paper studies the stability of HHeF in pressurized solid helium. Using realistic potentials for the HHeF/He interaction, the potential energy along the minimum energy paths for decomposition is evaluated, and tunneling decay times are computed by the WKB approximation. It is found that for pressures above 500 MPa, decomposition into H+He+F is completely suppressed. At 23 GPa, the highest pressure studied, the timescale for HHeF{\textendash}>He+HF is in the millisecond range. At pressures well above 23 GPa, HHeF is thus expected to remain stable indefinitely. (C) 2002 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1506150},
	author = {Bihary, Z. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000177582600057,
	title = {Ultrafast solvent-induced spin-flip and nonadiabatic coupling: ClF in argon solids},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {89},
	year = {2002},
	month = {SEP 2},
	abstract = {Femtosecond pump-probe spectra show direct evidence for ultrafast solvent-induced spin flip in photodissociation-recombination events of ClF, a light diatomic molecule, for which the spin-orbit coupling is weak. The bound triplet states ((3)Pi) of ClF are probed and the dynamics for excitation to the singlet state ((1)Pi(1)) is compared with excitation to the triplet state B((3)Pi(0)). The population initially excited to the singlet state (1)Pi(1) is transferred to the bound triplet states (3)Pi within tau(f)=0.5 ps. Oscillations in the spectra indicate wave packet dynamics with the triplet state period of 300 to 400 fs in both cases. According to simulations of F-2/Ar, most of the initially excited singlet state population is converted to repulsive and weakly bound triplet states within approximately 60 fs. In the first ps, 40\% of the triplet population accumulates in the weakly bound (3)Pi states, in good accord with the experiment.},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.89.108301},
	author = {Bargheer, M. and Niv, M. Y. and Gerber, R. B. and Schwentner, N.}
}
@article { ISI:000174470700024,
	title = {Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCl, and HXeI in rare-gas solids},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {116},
	year = {2002},
	month = {APR 1},
	pages = {5521-5529},
	abstract = {The vibrational spectroscopy and the matrix-site geometries of several novel rare-gas compounds in the matrix environment were computed theoretically, and compared with experiment. Ab initio calculations are used in the fitting of analytical potential surfaces for the HRgY molecules and for the interactions between HRgY and the matrix atoms Rg. With these potentials, matrix-site geometries for the molecule in the solid are computed. Finally, the vibrational spectroscopy of HRgY in the Rg matrix is computed using the vibrational self-consistent field (VSCF) method. The VSCF includes anharmonic effects, that are essential in this case. The version of VSCF used here includes coupling between HRgY and the vibrations of the solid atoms. The vibrations of 72 matrix atoms are treated. The main results are: (1) The matrix shifts are considerably greater than typically found for neutral, strongly bond molecules, but are much smaller than discrepancies between theory and experiment. This can be attributed to the insufficient accuracy of the potentials used for the HRgY molecules. This calls for better future description of the electronic structure of HRgY. (2) The matrix shifts and splitting effects are interpreted by the calculations in terms of the site geometries involved. These effects are very different for HArF, HKrF than for HXeCl, HXeI. (3) The computed matrix-site splittings are in semiquantitative accord with experiment. This supports the interaction potentials used between HRgY and the matrix. The results provide insights on the effects of the matrix on the rare-gas molecules. (C) 2002 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1455621},
	author = {Bihary, Z. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000179732000013,
	title = {Quantum chemical calculations on novel molecules from xenon insertion into hydrocarbons},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {106},
	year = {2002},
	month = {DEC 12},
	pages = {11950-11955},
	abstract = {Ab initio calculations have been performed on novel compounds that may greatly expand the scope of rare gas chemistry. These molecules are insertion compounds of xenon into unsaturated hydrocarbons, including acetylene, benzene, and phenol. We present computational evidence that molecules such as H-Xe-C2H, H-Xe-C6H5, and H-Xe-OC6H5 exist. Computational results suggest also the existence of a series of xenon-insertion compounds for larger hydrocarbons of these types. The predictions are not restricted to molecules p with only one xenon atom inserted in them but molecules such as H-Xe-C-2-Xe-H and H-Xe-C-2-XeC2-Xe-H are computationally stable as well. This suggests the existence of linear polymers H-(Xe-C-2)(n)-H for arbitrary large n. All predicted xenon-insertion molecules form a new class of possible precursors and intermediates for synthetic organic and organoelement chemistry.},
	issn = {1089-5639},
	doi = {10.1021/jp026777r},
	author = {Lundell, J. and A. Cohen and Gerber, R. B.}
}
@article { ISI:000179508500018,
	title = {Subpicosecond spin-flip induced by the photodissociation dynamics of ClF in an Ar matrix},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {4},
	year = {2002},
	note = {Annual Meeting of the Deutsche-Bunsen-Gesellschaft-fur-Physikalische-Chemie, POTSDAM, GERMANY, MAY 09-11, 2002},
	month = {NOV 15},
	pages = {5554-5562},
	publisher = {Deutsch Bunsen Gesell Phys Chemie},
	abstract = {Ultrafast spin-flip is used to monitor the subpicosecond intersystem crossing dynamics from the (1)Pi to the (3)Pi state following photodissociation of ClF isolated in an Ar matrix by means of pump-probe spectroscopy. After photoexcitation of the (1)Pi state analysis of the populations of triplet states shows that about 50 percent of the spin-flip occurs during the first bond stretch which takes about 250 fs. The early time dynamics of the Cl-F bond in an Ar matrix is investigated theoretically by selecting representative singlet and triplet excited states from a diatomics-in-molecules Hamiltonian. In a one-dimensional model, wave-packet simulations for the first excursion are performed which give a lower limit of about 60 fs for the spin-flip process. The ultrafast spin flip is supported by the caging of the wave packet by the neighboring Ar atoms. Already before collision of the F and Ar atoms the rather large energy gap between the (1)Pi and (3)Pi states in the Franck-Condon region is reduced rapidly to near degeneracy. As a consequence the spin-orbit interaction becomes dominant, inducing more than 40\% admixture of the triplet character in the (1)Pi state. Subsequent kinetic energy transfer from ClF to Ar, not yet included in the model, should slow down the Cl and F atoms on their way back toward shorter bond distances, implying stabilization of the wave packet in the (3)Pi state, where it is monitored by the probe laser pulse.},
	issn = {1463-9076},
	doi = {10.1039/b206382d},
	author = {Bargheer, M. and Gerber, R. B. and Korolkov, M. V. and Kuhn, O. and Manz, J. and Schroder, M. and Schwentner, N.}
}
@article { ISI:000178630800032,
	title = {Theoretical study of decomposition pathways for HArF and HKrF},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {364},
	year = {2002},
	month = {OCT 16},
	pages = {628-633},
	abstract = {To provide theoretical insights into the stability and dynamics of the new rare gas compounds HArF and HKrF, reaction paths for decomposition processes HRgF {\textendash}> Rg + HF and HRgF {\textendash}> H + Rg + F (Rg = Ar, Kr) are calculated using ab initio electronic structure methods. The bending channels, HRgF {\textendash}> Rg + HF, are described by single-configurational MP2 and CCSD(T) electronic structure methods, while the linear decomposition paths, HRgF {\textendash}> H + Rg + F, require the use of multi-configurational wave functions that include dynamic correlation and are size extensive. HArF and HKrF molecules are found to be energetically stable with respect to atomic dissociation products (H + Rg + F) and separated by substantial energy barriers from Rg + HF products, which ensure their kinetic stability. The results are compatible with experimental data on these systems. (C) 2002 Elsevier Science B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(02)01411-2},
	author = {Chaban, G. M. and Lundell, J. and Gerber, R. B.}
}
@article { ISI:000171466300019,
	title = {Formation of novel rare-gas-containing molecules by molecular photodissociation in clusters},
	journal = {FARADAY DISCUSSIONS},
	volume = {118},
	year = {2001},
	note = {General Discussion Meeting on Cluster Dynamics, DURHAM, ENGLAND, APR 18-20, 2001},
	pages = {269-280},
	abstract = {Recent work by Rasanen and coworkers showed that photolysis of hydrides in rare-gas matrices results in part in formation of novel, rare-gas-containing molecules. Thus, photolysis of HCl in Xe and of H2O in Xe result respectively in formation of HXeCl and HXeOH in the Xe matrices. Ab initio calculations show that the compounds HRgY so formed are stable in isolation, and that by the strength and nature of the bonding these are molecules, very different from the corresponding weakly bound clusters Rg . . . HY. This paper presents a study of the formation mechanism of HRgY following the photolysis of HY in clusters Rg(n)(HY). Calculations are described for HXeCl, as a representative example. Potential energy surfaces that govern the formation of HXeCl in the photolysis of HCl in xenon clusters are obtained, and the dynamics on these surfaces is analyzed, partly with insight from trajectories of molecular dynamics simulations. The potential surfaces are obtained by a new variant of the DIM (diatomics in molecules) and DIIS (diatomics in ionic systems) models. Non-adiabatic couplings are also obtained. The main results are : (1) Properties of HXeCl predicted by the DIM-DIIS model are in reasonable accord with results of ab initio calculations. (2) The potential along the isomerization path HXeCl {\textendash}> Xe . . . HCl predicted by DIM is in semiquantitative accord with the ab initio results. (3) Surface-hopping molecular dynamics simulations of the process in clusters, with {\textquoteleft}{\textquoteleft}on the fly{\textquoteright}{\textquoteright} calculations of the DIM-DIIS potentials and non-adiabatic couplings are computationally feasible. (4) Formation of HXeCl, following photolysis of HCl in Xe-54(HCl), requires cage-exit of the H atom as a precondition. The H atom and the Cl can then attack the same Xe atom on opposite sides, leading to charge transfer and production of the ionic HXeCl. (5) Non-adiabatic processes play an important role, both in the reagent configurations, and at the charge-transfer stage. The results open the way to predictions of the formation of new HRgY species.},
	issn = {1364-5498},
	doi = {10.1039/b009987m},
	author = {A. Cohen and Niv, M. Y. and Gerber, R. B.}
}
@article { ISI:000168824801662,
	title = {Anharmonic vibrational spectroscopy of biological molecules: Use of ab initio, empirical, and hybrid (QM/MM) potentials.},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {221},
	year = {2001},
	month = {APR 1},
	pages = {U284-U285},
	issn = {0065-7727},
	author = {Chaban, G. M. and Gerber, R. B. and Jung, J. O. and Gregurick, S. K.}
}
@article { ISI:000169776100023,
	title = {Anharmonic vibrational spectroscopy of the glycine-water complex: Calculations for ab initio, empirical, and hybrid quantum mechanics/molecular mechanics potentials},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {115},
	year = {2001},
	month = {JUL 15},
	pages = {1340-1348},
	abstract = {Effects of intermolecular hydrogen bonding between glycine and one water molecule on the vibrational spectrum are investigated, using ab initio (at the level of second order Moller-Plesset perturbation theory), empirical (OPLS-AA), and mixed ab initio/empirical quantum mechanics/molecular mechanics (QM/MM) potentials. Vibrational spectroscopy is calculated using the correlation corrected vibrational self-consistent field method that accounts for anharmonicities and couplings between different vibrational normal modes. The intermolecular hydrogen bonding interactions are found to be very strong and to affect vibrational frequencies and infrared intensities of both the glycine and the water molecule to a very large extent. The predicted ab initio anharmonic spectra can be used to identify amino acids in complexes with water in experimental studies. The OPLS-AA potential is found to describe hydrogen bonding between glycine and water incorrectly, and to predict erroneous vibrational spectra. Hybrid (QM/MM) techniques can, however, be used to calculate more reliable vibrational spectra, in agreement with full ab initio treatment of the whole system, provided that the regions that contain hydrogen bonds are described by ab initio potentials. (C) 2001 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1379040},
	author = {Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000169833600004,
	title = {Does salmeterol increase in patients with COPD?},
	journal = {CLEVELAND CLINIC JOURNAL OF MEDICINE},
	volume = {68},
	year = {2001},
	month = {JUL},
	pages = {600-601},
	issn = {0891-1150},
	author = {Gerber, R. B. and Kavuru, M.}
}
@article { ISI:000168580500005,
	title = {Extending the vibrational self-consistent method: Using a partially separable wave function for calculating anharmonic vibrational states of polyatomic molecules},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {114},
	year = {2001},
	month = {MAY 22},
	pages = {8763-8768},
	abstract = {A new method for the treatment of correlation effects between modes in vibrational self-consistent-field (VSCF) calculations is introduced. It is based upon using a partially separable form for the wave function. As a result, some of the modes are treated as mutually fully correlated, while the rest are separable. The modes which are explicitly coupled together in the calculation are chosen on physical grounds. Trial calculations are performed upon H2O, H3O+, and CH3NH2 and indicate that the method performs well. The agreement with experiment for the explicitly coupled modes is improved when compared to both the vibrational self-consistent-field method and its correlation-corrected extension. When interfaced with an electronic structure code this method opens the way for the accurate first-principles prediction of vibrational frequencies of strongly coupled modes. If only a few modes are mutually strongly coupled, the method has a very favorable scaling with system size, as does VSCF itself. (C) 2001 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1357439},
	author = {Wright, N. J. and Gerber, R. B.}
}
@article { ISI:000171719200001,
	title = {Lifetime and decomposition pathways of a chemically bound helium compound},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {115},
	year = {2001},
	month = {OCT 22},
	pages = {7341-7343},
	abstract = {HHeF, a first predicted chemically-bound helium compound, is a metastable species that disintegrates by tunneling through energy barriers into He+HF and H+He+F. The reaction paths for these decomposition processes are calculated with single-configurational Moller-Plesset (MP2) and multiconfigurational quasidegenerate MCQDPT2/MCSCF(10,6) electronic structure methods. The lifetime of HHeF, estimated using a one-dimensional model along the minimum energy path and the semiclassical WKB approximation, is more than 120 ps, that of DHeF is 14 ns. The relatively long lifetimes are encouraging for the preparation prospects of this helium compound. (C) 2001 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1412467},
	author = {Chaban, G. M. and Lundell, J. and Gerber, R. B.}
}
@article { ISI:000167766600038,
	title = {Photodissociation dynamics of molecular fluorine in an argon matrix induced by ultrashort laser pulses},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {105},
	year = {2001},
	month = {MAR 29},
	pages = {2770-2782},
	abstract = {The electronic excitation induced by ultrashort laser pulses and the subsequent photodissociation dynamics of molecular fluorine in an argon matrix are studied. The interactions of photofragments and host atoms are modeled using a diatomics-in-molecule Hamiltonian. Two types of methods are compared: (1) quantum-classical simulations where the nuclei are treated classically, with surface-hopping algorithms to describe either radiative or nonradiative transitions between different electronic states, and (2) fully quantum-mechanical simulations, but for a model system of reduced dimensionality, in which the two most essential degrees of freedom are considered. Some of the main results follow: (1) The sequential energy transfer events from the photoexcited Fz into the lattice modes are such that the {\textquoteleft}{\textquoteleft}reduced dimensionality{\textquoteright}{\textquoteright} model is valid for the first 200 fs. This, in turn, allows us to use the quantum results to investigate the details of the excitation process with short laser pulses. Thus, it also serves as a reference for the quantum-classical {\textquoteleft}{\textquoteleft}surface hopping{\textquoteright}{\textquoteright} model of the excitation process. Moreover, it supports the validity of a laser pulse control strategy developed on the basis of the {\textquoteleft}{\textquoteleft}reduced dimensionality{\textquoteright}{\textquoteright} model. (2) In both the quantum and quantum-classical simulations, the separation of the F atoms following photodissociation does not exceed 20 bohr. The cage exit mechanisms appear qualitatively similar in the two sets of simulations, but quantum effects an quantitatively important. (3) Nonlinear effects are important in determining the photoexcitation yield. In summary, this paper demonstrates that quantum-classical simulations combined with reduced dimensionality quantum calculations can be a powerful approach to the analysis and control of the dynamics of complex systems.},
	issn = {1089-5639},
	doi = {10.1021/jp0041631},
	author = {Chaban, G. and Gerber, R. B. and Korolkov, M. V. and Hanz, J. and Niv, M. Y. and Schmidt, B.}
}
@article { ISI:000171647900024,
	title = {Spectral inhomogeneity induced by vacancies and thermal phonons and associated observables in time- and frequency-domain nonlinear spectroscopy: I-2 isolated in matrix argon},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {115},
	year = {2001},
	month = {NOV 1},
	pages = {8006-8013},
	abstract = {The vibrational self-consistent field method is used to analyze the inhomogeneous spectral distribution of transitions caused by vacancies and thermally populated phonons, specializing to molecular iodine isolated in an Ar matrix. At experimentally relevant temperatures, for a vacancy concentration of 1.4\%, both defect-induced and phonon-induced spectral shifts contribute to the spectral distribution. Both contributions scale linearly with vibrational overtone number. The predicted widths are consistent with reported resonant Raman spectra. In time-resolved coherent anti-Stokes Raman scattering (TRCARS) measurements, spectral indistinguishability implies that all members of the inhomogeneous ensemble contribute coherently to the detectable homodyne signal. The connection between spectral distribution and the observable in TRCARS is derived. The predicted polarization beats and free induction decay due to the inhomogeneous ensemble are in qualitative agreement with experiments. (C) 2001 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1408917},
	author = {Bihary, Z. and Karavitis, M. and Gerber, R. B. and Apkarian, V. A.}
}
@article { ISI:000170998300009,
	title = {Transition from hydrogen bonding to ionization in (HCl)(n)(NH(3))(n) and (HCl)n(H2O)(n) clusters: Consequences or anharmonic vibrational spectroscopy},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {105},
	year = {2001},
	month = {SEP 13},
	pages = {8323-8332},
	abstract = {Anharmonic vibrational frequencies and intensities are calculated for 1:1 and 2:2 (HCl)(n)(NH(3))(n) and (HCl)(n-)(H(2)O)(n) complexes, employing the correlation-corrected vibrational self-consistent field method with ab initio potential surfaces at the MP2/TZP computational level. In this method, the anharmonic coupling between all vibrational modes is included, which is found to be important for the systems studied. For the 4:4 (HCL)(n)- (H(2)O)(n) complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Just as the (HCl)(n)(NH(3))(n) Structure switches from hydrogen-bonded to ionic for n = 2, the (HCl)(n)-(H(2)O)(n) switches to ionic structure for n = 4. For (HCl)(2)(H(2)O)2, the lowest energy structure corresponds to the hydrogen-bonded form. However, configurations of the ionic form are separated from this minimum by a barrier of less than an O-H stretching quantum. This suggests the possibility of experiments on ionization dynamics using infrared excitation of the hydrogen-bonded form. The strong cooperative effects on the hydrogen bonding, and concomitant transition to ionic bonding, makes an accurate estimate of the large anharmonicity crucial for understanding the infrared spectra of these systems. The anharmonicity is typically of the order of several hundred wavenumbers for the proton stretching motions involved in hydrogen or ionic bonding, and can also be quite large for the intramolecular modes. In addition, the large cooperative effects in the 2:2 and higher order (HCl)(n)(H(2)O)(n) Complexes may have interesting implications for solvation of hydrogen halides at ice surfaces.},
	issn = {1089-5639},
	doi = {10.1021/jp011567k},
	author = {Chaban, G. M. and Gerber, R. B. and Janda, K. C.}
}
@article { ISI:000170172300036,
	title = {Vibrational self-consistent field approach to anharmonic spectroscopy of molecules in solids: Application to iodine in argon matrix},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {115},
	year = {2001},
	month = {AUG 8},
	pages = {2695-2701},
	abstract = {An extension of the vibrational self-consistent field (VSCF) method is developed for quantitative calculations of molecular vibrational spectroscopy in a crystalline solid environment. The approach is applicable to fields such as matrix-isolation spectroscopy and spectroscopy of molecular crystals. Advantages of the method are that extended solid vibrations and their coupling to intramolecular modes are incorporated, and that the treatment includes anharmonic effects, both due to the intrinsic property of individual modes and due to coupling between modes. Suitable boundary conditions are adopted in treating the solid environment. In applications, e.g., molecules in rare-gas crystals, hundreds of coupled molecular and matrix modes can be handled computationally. The method is applied to the vibrational matrix-shift of iodine in an argon matrix, and the calculated overtone frequencies are compared to experimental values obtained from both time-domain coherent Raman and frequency-domain Resonance Raman measurements. The physical origin of the shifts is interpreted in detail, and the properties of the iodine-argon interactions essential to obtain the correct sign and magnitude of the shift are elucidated. An I-2-Ar potential, based on anisotropic atom-atom interactions and fitted to ab initio calculations, gives the best agreement with experiment. The results show that the VSCF solid-state approach is a powerful tool for matrix spectroscopy. (C) 2001 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.1384870},
	author = {Bihary, Z. and Gerber, R. B. and Apkarian, V. A.}
}
@article { ISI:000086202300033,
	title = {{{Anharmonic vibrational spectroscopy of hydrogen-bonded systems directly computed from ab initio potential surfaces: (H(2)O)(n)},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {104},
	year = {2000},
	month = {MAR 30},
	pages = {2772-2779},
	abstract = {{{Vibrational energy levels and infrared absorption intensities of several neutral and ionic hydrogen-bonded clusters are computed directly from ab initio potential energy surfaces, and the results are compared with experiment. The electronic structure method used to compute the potential surfaces is MP2, with Dunning{\textquoteright}s triple-zeta + polarization basis set. The calculation of the vibrational states from the potential surface points is carried out using the correlation corrected vibrational self-consistent field (CC-VSCF) method. This method includes anharmonicity and the coupling between different vibrational modes. The combined electronic structure/vibrational algorithm thus provides first-principles calculations of vibrational spectroscopy at a fairly accurate anharmonic level and can be useful for testing the accuracy of electronic structure methods by comparing with experimental vibrational spectroscopy. Systems treated here are (H(2)O)(n)},
	issn = {1089-5639},
	doi = {10.1021/jp993391g},
	author = {Chaban, G. M. and Jung, J. O. and Gerber, R. B.}
}
@article { ISI:000085043000004,
	title = {Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {112},
	year = {2000},
	month = {FEB 8},
	pages = {2598-2604},
	abstract = {Potential energy surface points computed from variants of density functional theory (DFT) are used to calculate directly the anharmonic vibrational frequencies of H2O, Cl-H2O, and (H2O)(2). The method is an adaptation to DFT of a recent algorithm for direct calculations of anharmonic vibrational frequencies using ab initio electronic structure codes. The DFT calculations are performed using the BLYP and the B3LYP functionals and the results are compared with experiment, and also with those calculated directly from a potential energy surface obtained using ab initio Moller-Plesset second-order perturbation theory (MP2). The direct calculation of the vibrational states from the potential energy points is performed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method. This method includes anharmonicity and correlations between different vibrational modes. The accuracy of this method is examined and it is shown that for the experimentally measured transitions the errors in the CC-VSCF calculations are much less than the errors due to the potential energy surface. By comparison with the experimentally measured frequencies the CC-VSCF method thus provides a test for the quality of the potential energy surfaces. The results obtained with the B3LYP functional, in contrast to those of the BLYP functional, are of comparable quality to those obtained with MP2. The B3LYP anharmonic frequencies are in good agreement with experiment, showing this DFT method describes well the anharmonic part of the potential energy surface. The BLYP results systematically underestimate both the harmonic and anharmonic frequencies and indicate that using this functional for the description of hydrogen-bonded systems may cause significant errors. (C) 2000 American Institute of Physics. [S0021-9606(00)30105-2].},
	issn = {0021-9606},
	doi = {10.1063/1.480833},
	author = {Wright, N. J. and Gerber, R. B.}
}
@article { ISI:000086454300028,
	title = {Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols},
	journal = {SCIENCE},
	volume = {288},
	year = {2000},
	month = {APR 14},
	pages = {301-306},
	abstract = {A combination of experimental, molecular dynamics, and kinetics modeling studies is applied to a system of concentrated aqueous sodium chloride particles suspended in air at room temperature with ozone. irradiated at 254 nanometers to generate hydroxyl radicals. Measurements of the observed gaseous molecular chlorine product are explainable only if reactions at the air-water interface are dominant. Molecular dynamics simulations show the availability of substantial amounts of chloride ions for reaction at the interface, and quantum chemical calculations predict that in the gas phase chloride ions will strongly attract hydroxl radicals. Model extrapolation to the marine boundary Layer yields daytime chlorine atom concentrations that are in good agreement with estimates based on field measurements of the decay of selected organics over the Southern Ocean and the North Atlantic. Thus, ion-enhanced interactions with gases at aqueous interfaces may play a more generalized and important role in the chemistry of concentrated inorganic salt solutions than was previously recognized.},
	issn = {0036-8075},
	doi = {10.1126/science.288.5464.301},
	author = {Knipping, E. M. and Lakin, M. J. and Foster, K. L. and Jungwirth, P. and Tobias, D. J. and Gerber, R. B. and Dabdub, D. and Finlayson-Pitts, B. J.}
}
@article { ISI:000087272100014,
	title = {Infrared spectrum of HXeI revisited: anharmonic vibrational calculations and matrix isolation experiments},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {322},
	year = {2000},
	month = {MAY 26},
	pages = {389-394},
	abstract = {Anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF) calculations are reported for the neutral HXeI molecule. Fundamental, overtone and combination frequencies and their absorption intensities are computed, and compared with previous and new experimental data from FTIR matrix isolation measurements. Agreement between experiment and calculations extend the identification of the HXeI molecule, and the calculations prove useful in aiding assignment of new observed transitions. The results show that especially the Xe-H bond of HXeI is highly anharmonic. While the agreement between theory and experiment is useful for assignment, quantitative discrepancies still remain due to the deficiency of MP2 theory to describe the highly anharmonic surface. (C) 2000 Elsevier Science B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(00)00444-9},
	author = {Lundell, J. and Pettersson, M. and Khriachtchev, L. and Rasanen, M. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000086822100012,
	title = {Simulations of hydrogen diffusion on BCC metal (110) surfaces; coverage and temperature dependence},
	journal = {SURFACE SCIENCE},
	volume = {452},
	year = {2000},
	month = {MAY 1},
	pages = {95-107},
	abstract = {We study the coverage and temperature dependences of the tracer diffusion coefficient for a chemisorbed layer of interacting hydrogen atoms on a model of a bcc metal (110) surface. The surface is rigid, and the short bridge barriers between adjacent chemisorption wells are sufficiently low that hydrogen atoms diffuse actively across the surface, on a time scale compatible with our molecular dynamics simulations. We deduce the coverage dependence of the effective activation barrier and the prefactor. We also examine, as a function of coverage, the percentage of jumps from singly occupied to either empty or occupied chemisorption wells, and from doubly occupied wells to empty or singly occupied wells. Although the effective activation barrier deduced from the numerical data exhibits a weak dependence on coverage, as found in data on H diffusion on the W(110) surface, the percentage of jumps of the types mentioned varies dramatically. The prefactor in the diffusion constant extracted from the simulations agrees well with elementary expectations for the rigid surface, but is much larger than that found experimentally. Finally, the low coverage tracer diffusivity is found to be appreciably anisotropic. The anisotropy decreases substantially as coverage increases. (C) 2000 Elsevier Science B.V. All rights reserved.},
	issn = {0039-6028},
	doi = {10.1016/S0039-6028(99)01253-4},
	author = {Altshuler, E. S. and Mills, D. L. and Gerber, R. B.}
}
@article { ISI:000089067200004,
	title = {Anharmonic vibrational spectroscopy calculations for novel rare-gas-containing compounds: HXeH, HXeCl, HXeBr, and HXeOH},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {104},
	year = {2000},
	month = {AUG 31},
	pages = {7944-7949},
	abstract = {A first-principles calculation of vibrational spectroscopy of HXeH, HXeCl, HXeBr, and HXeOH molecules is performed by combining ab initio codes with the vibrational self-consistent field (VSCF) method, and with its extension by perturbation theory (CC-VSCF). The MP2/CC-VSCF method is anharmonic, and it is able to reproduce the experimentally observed spectral features of HXeH, HXeCl, HXeBr, and HXeOH. The most intense bands of the HXeY molecules, the Xe-H stretching modes, are found to be highly anharmonic. In general, the other fundamental modes presented anharmonic effects to a lesser extent. New predictions of overtone and combination vibrations are made to help experimental investigations of these molecules. It is shown that vibrational spectroscopy calculations are reliable and useful for analyzing the spectral features of rare-gas-containing molecules. While the results of the MP2/CC-VSCF calculations are in much better agreement with experiments than the corresponding harmonic frequencies, substantial discrepancies remain. These are mostly due to the large electronic correlation effects in these systems, which are not sufficiently well presented at the MP2 level.},
	issn = {1089-5639},
	doi = {10.1021/jp000786n},
	author = {Lundell, J. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000165411700030,
	title = {Anharmonic vibrational spectroscopy of glycine: Testing of ab initio and empirical potentials},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {104},
	year = {2000},
	month = {NOV 9},
	pages = {10035-10044},
	abstract = {The second-order Moller-Plesset ab initio electronic structure method is used to compute points on the potential energy surface of glycine. Some 50 000 points are computed, covering the spectroscopically relevant regions, in the vicinity of the equilibrium structures of the three lowest-lying conformers of glycine. The vibrational states and spectroscopy are computed directly from the potential surface points using the correlation corrected vibrational self-consistent field (CC-VSCF) method, and the results are compared with experiment. Anharmonic effects and couplings between different vibrational modes that are included in the treatment are essential for satisfactory accuracy. The following are found: (1) The spectroscopic predictions from the ab initio potential are in very good accord with matrix experiments. (2) Theory agrees even more closely with spectroscopic data for glycine in He droplets, where environmental effects are much weaker than in the matrix. This suggests that errors in the ab initio potential are smaller than rare-gas matrix effects. (3) The accuracy of the ab initio potential is. by this spectroscopic test, much superior to that of OPLS-AA, a state-of-the-cut empirical potential. The relative failure of the empirical potential is due to its inability to describe: details of the hydrogen-bonded interactions, and is most critical in one of the glycine conformers where such interactions play an especially important role.},
	issn = {1089-5639},
	doi = {10.1021/jp002297t},
	author = {Chaban, G. M. and Jung, J. O. and Gerber, R. B.}
}
@article { ISI:000165217000046,
	title = {Argon scattering from liquid indium: Simulations with embedded atom potentials and experiment},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {113},
	year = {2000},
	month = {NOV 22},
	pages = {9279-9287},
	abstract = {An embedded-atom type potential for liquid indium is developed by fitting bulk liquid thermodynamic and structural data. An empirical pairwise Ar-In interaction is also proposed. Molecular-dynamics simulations of argon scattering from liquid indium are carried out and compared with molecular beam scattering data. Very good agreement is found between the experimental and theoretical angular and energy scattering distributions. This supports the potential functions used. Implications for the atomic-scale structure of liquid In and for gas-surface energy transfer are briefly discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)70733-1].},
	issn = {0021-9606},
	doi = {10.1063/1.1287715},
	author = {Chase, D. and Manning, M. and Morgan, J. A. and Nathanson, G. M. and Gerber, R. B.}
}
@article { ISI:000165721400029,
	title = {Combined ab initio and anharmonic vibrational spectroscopy calculations for rare gas containing fluorohydrides, HRgF},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {331},
	year = {2000},
	month = {DEC 1},
	pages = {308-316},
	abstract = {MP2 and CCSD(T) calculations are used to analyse the structures and vibrational spectra of HRgF molecules, where the rare gas atom is He, Ne, Ar, Rr, Xe or Rn. We extend the analysis of the vibrational spectra of these molecules to include anharmonic corrections for the most likely candidates for experimental detection, i.e., HArF, HKrF, HXeF, and their deuterated isotopomers. The anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF) calculations are used for this, and fundamental, overtone and combination frequencies and their absorption intensities are computed. (C) 2000 Elsevier Science B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(00)01180-5},
	author = {Lundell, J. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000087969900033,
	title = {Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: spectroscopic tests of recently developed functionals},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {324},
	year = {2000},
	month = {JUN 30},
	pages = {206-212},
	abstract = {The anharmonic vibrational frequencies of H2O, Cl-H2O and (H2O)(2) are calculated using potential energy surfaces computed from DFT, specifically the generalized-gradient approximation (GGA) functional HCTH and the hybrid functional B97(2c). HCTH gives reasonable agreement with experiment and can be recommended in situations where the use of a hybrid functional would be difficult. B97(2c) is found to be superior in accuracy to all other functionals tested and should be the functional of choice when the anharmonic potential energy surfaces of polyatomic systems are required for spectroscopic or similar applications. This point is illustrated by the excellent agreement with experiment obtained in calculations on formic and acetic acid using the B97(2c) functional. (C) 2000 Elsevier Science B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(00)00597-2},
	author = {Wright, N. J. and Gerber, R. B. and Tozer, D. J.}
}
@article { ISI:000088679000027,
	title = {Infrared spectrum of HXeI revisited: anharmonic vibrational calculations and matrix isolation experiments (vol 322, pg 389, 2000)},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {326},
	year = {2000},
	month = {AUG 11},
	pages = {191},
	issn = {0009-2614},
	author = {Lundell, J. and Pettersson, M. and Khriachtchev, L. and Rasanen, M. and Chaban, G. M. and Gerber, R. B.}
}
@article { ISI:000090131300024,
	title = {Photodissociation and recombination of F-2 molecule in Ar-54 cluster: Nonadiabatic molecular dynamics simulations},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {113},
	year = {2000},
	month = {OCT 22},
	pages = {6660-6672},
	abstract = {Photodissociation and recombination of an F-2 molecule embedded in an Ar cluster is investigated. The electronic states involved are described by the valence bond approach for the F(P-2)+F(P-2) interaction, with spin-orbit coupling included and the anisotropic interactions between F and Ar atoms described by the diatomics-in-molecules (DIM) approach. The potential energy surfaces for 36 electronic states and the nonadiabatic couplings between them are constructed in this basis. The surface hopping method is used for dynamical simulations. The main results are: (i) Spin nonconserving transitions play a crucial role both in the dissociation and in the recombination dynamics. (ii) The ratio between the population of the triplet states and the population of the singlet states reaches the statistical equilibrium value of 3:1 60 fs after the photoexcitation, but the population of specific singlet and triplet states remains nonstatistical for at least 1.5 ps. (iii) Recombination on the only bound excited state ((3)Pi (u)) becomes significant within 100 fs and builds up to 40\% of the trajectories within 1 ps after excitation of the cluster with 4.6 eV. This is in accord with recent experiments on ClF/Ar solid, where strong emission from this state was found. (iv) 3\% of recombination on the ground (1)Sigma (g) state is found as well. (v) For excitation energy of 4.6 eV, the dissociation can be direct or delayed. In delayed dissociation the F photofragments hit the Ar cage more than once before escaping the cage. (vi) For excitation energy of 6.53 eV the yield of dissociation was found to be 100\%, and the dissociation is direct only. (C) 2000 American Institute of Physics. [S0021-9606(00)01240-X].},
	issn = {0021-9606},
	doi = {10.1063/1.1310598},
	author = {Niv, M. Y. and Bargheer, M. and Gerber, R. B.}
}
@article { ISI:000087750800040,
	title = {Photodissociation of HBr adsorbed on the surface and embedded in large Ar-n clusters},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {113},
	year = {2000},
	month = {JUL 1},
	pages = {329-338},
	abstract = {Ultraviolet (UV) photodissociation experiments are carried out for Ar-n(HBr) clusters in which the HBr is adsorbed on the surface of the Ar-n, and also on isomers of these systems in which HBr is embedded within the rare-gas cluster. The mean size of the cluster distribution in the experiments is around (n) over bar=130. The kinetic energy distribution (KED) of the hydrogen atoms that left the clusters is measured. Molecular dynamics (MD) simulations of the photodissociation of the chemically similar clusters Ar-n(HCl) are used to provide a qualitative interpretation of the experimental results. The clusters with embedded HBr give a very cold H-atom KED. The clusters with the surface-adsorbed HBr give a KED with two peaks, one corresponding to very low energy H atoms and the other pertaining to high energies, of the order of 1.35 eV. The theoretical simulations show that already for n=54, there is a strong cage effect for the {\textquoteleft}{\textquoteleft}embedded{\textquoteright}{\textquoteright} molecule case, resulting in slow H atoms. The surface-adsorbed case is interpreted as due to two types of possible adsorption sites of HX on Ar-55: for a locally smooth adsorption site, the cage effect is relatively weak, and hot H atoms emerge. Sites where the HBr is adsorbed at a vacancy of Ar-n lead to {\textquoteleft}{\textquoteleft}encapsulation{\textquoteright}{\textquoteright} of the H atom produced, with a strong cage effect. A weak tail of H atoms with energies well above the HBr monomer excess energy is observed for the embedded case. Simulations support that this is due to a second photon absorption by recombined, but still vibrationally hot, HBr. The results throw light on the differences between the cage effect inside bulk structure and at surfaces. (C) 2000 American Institute of Physics. [S0021-9606(00)00925-9].},
	issn = {0021-9606},
	doi = {10.1063/1.481798},
	author = {Baumfalk, R. and Nahler, N. H. and Buck, U. and Niv, M. Y. and Gerber, R. B.}
}
@article { ISI:000089056300012,
	title = {A reflection principle for the control of molecular photodissociation in solids: model simulation for F-2 in Ar},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {327},
	year = {2000},
	month = {SEP 1},
	pages = {76-84},
	abstract = {Laser pulse-induced photodissociation of molecules in rare-gas solids is investigated by representative quantum wavepackets or classical trajectories which are directed towards, or away from, cage exits, yielding dominant photodissociation into different neighbouring cages. The directionality is determined by a sequence of reflections inside the relief provided by the slopes of the potential energy surface of the excited system, which in turn depend on the initial preparation of the matrix isolated system, e.g, by laser pulses with different frequencies or by vibrational pre-excitation of the cage atoms. This reflection principle is demonstrated for a simple, two-dimensional model of F-2 in Ar. (C) 2000 Elsevier Science B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(00)00799-5},
	author = {Gerber, R. B. and Korolkov, M. V. and Manz, J. and Niv, M. Y. and Schmidt, B.}
}
@article { ISI:000080063700026,
	title = {Anharmonic vibrational self-consistent field calculations as an approach to improving force fields for monosaccharides},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
	volume = {103},
	year = {1999},
	month = {APR 29},
	pages = {3476-3488},
	abstract = {An Amber-type of force field, based on experimental vibrational frequencies which is suitable for monosaccharides. is presented. In the present force field, the atomic partial charges and some torsional parameters are derived from a fit of calculated vibrational energy levels to known experimental spectra for alpha-D-glucose. The vibrational spectra were calculated using the vibrational self-consistent field (VSCF) method, which includes contributions from both anharmonic and mode-coupled terms. We find that with a reparametrization of the force field the agreement between the experimental and calculated vibrational spectra is +/-3.3 cm(-1) for alpha-glucose and +/-5.1 cm(-1) for beta-glucose. Using the VSCF method, we an also able to lend support to the idea that the COH bending motion is strongly coupled to the methylene and methine modes, as well as the other internal modes. We then test our spectroscopically derived force field by calculating the anomeric effect for alpha {\textendash}> beta glucose. Molecular dynamics simulations are performed separately for both anomers (alpha and beta) in order to evaluate configurational entropy, and hence free energy. We find that out of six simulations. half correctly predict the anomeric free energy Delta G(alpha{\textendash}>beta) = -0.3 kcal/mol, while two simulations yield a Delta G(alpha{\textendash}>beta) = +0.2 kcal/mol, and in one simulation Delta G(alpha{\textendash}>beta) similar to 0.0 kcal/mol. We also calculate the atomic pair distribution function, g(r), and show that in most simulations, the beta-conformer is slightly more adept at structuring the surrounding water molecules, resulting in better hydrogen bonding fur this anomer. However, we believe that our force field, which is static, is unable to represent adequately the dynamic interactions between the pyranose sugar and the surrounding water molecules. This resulted in a large fluctuation about the average calculated anomeric free energy of Delta G(alpha{\textendash}>beta) similar to -0.1 kcal/mol. Thus, while the current all atom force field is well suited for spectroscopic studies of monosaccharides, it is not yet well suited for dynamical studies.},
	issn = {1089-5647},
	doi = {10.1021/jp9826221},
	author = {Gregurick, S. K. and Liu, J. H. Y. and Brant, D. A. and Gerber, R. B.}
}
@article { ISI:000078150400012,
	title = {Combined diffusion quantum Monte Carlo-vibrational self-consistent field (DQMC-VSCF) method for excited vibrational states of large polyatomic systems},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {299},
	year = {1999},
	month = {JAN 16},
	pages = {437-442},
	abstract = {Diffusion quantum Monte Carlo (DQMC) is a powerful method for calculating the vibrational ground state of large systems but is inapplicable in general for excited states. We propose a general method for excited states, based on combining DQMC with the approximate vibrational self-consistent field (VSCF) approach; the latter is used to obtain the nodes of the excited state wavefunctions. The combined DQMC-VSCF is approximate but found high accuracy in test calculations of Ar-3. DQMC-VSCF is also applied to collective mode excitations of Ar-13. The method provides full spectroscopic assignment for the computed excited states through VSCF. (C) 1999 Elsevier Science B.V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(98)01296-2},
	author = {Broude, S. and Jung, J. O. and Gerber, R. B.}
}
@article { ISI:000078779700038,
	title = {Fractal analysis of protein potential energy landscapes},
	journal = {PHYSICAL REVIEW E},
	volume = {59},
	year = {1999},
	month = {FEB},
	pages = {2231-2243},
	abstract = {The fractal properties of the total potential energy V as a function of time t are studied for a number of systems, including realistic models of proteins (pancreatic polypeptide, bovine pancreatic trypsine inhibitor, and myoglobin). The fractal dimension of-V(t), characterized by the exponent gamma, is almost independent of temperature, and increases with time, more slowly the larger the protein. Perhaps the most striking observation of this study is the apparent universality of the fractal dimension, which depends only weakly on the type of molecular system. We explain this behavior by assuming that fractality is caused by a self-generated dynamical noise, a consequence of intermode coupling due to anharmonicity. Global topological features of the potential energy landscape are found to have little effect on the observed fractal behavior. [S1063-651X(99)11402-8].},
	issn = {1063-651X},
	doi = {10.1103/PhysRevE.59.2231},
	author = {Lidar, D. A. and Thirumalai, D. and Elber, R. and Gerber, R. B.}
}
@article { ISI:000079739600002,
	title = {Jastrow corrected time-dependent self-consistent field approximation},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {110},
	year = {1999},
	month = {APR 22},
	pages = {7610-7621},
	abstract = {An improved approximation to the time-dependent Schrodinger equation is developed by correcting the time-dependent self-consistent field ansatz with a Jastrow prefactor defined via a set of variationally determined time-dependent parameters and a linearly independent set of prespecified spatial functions. The method is applicable in any number of dimensions, conserves norm and energy, is without parametric singularities, possesses an internal estimate of the accuracy, and has computational costs that scale algebraically with the number of degrees of freedom. The new formalism is applied to a two-dimensional double well potential to demonstrate the improved accuracy of the method. An extension of the method to electronically nonadiabatic problems is also presented. (C) 1999 American Institute of Physics. [S0021-9606(99)01616-5].},
	issn = {0021-9606},
	doi = {10.1063/1.478673},
	author = {Wilkie, J. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:000081085902071,
	title = {Molecular dynamics studies and anharmonic vibrational self-consistent field calculations for trans- and cis-n-methylacetamide},
	journal = {BIOPHYSICAL JOURNAL},
	volume = {76},
	year = {1999},
	month = {JAN},
	pages = {A354},
	issn = {0006-3495},
	author = {Gregurick, S. and Roitberg, A. and Schweitzer-Stenner, R. and Lazar, D. and Gerber, R. B.}
}
@article { ISI:000081698700006,
	title = {Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {111},
	year = {1999},
	month = {AUG 1},
	pages = {1823-1829},
	abstract = {An algorithm for first-principles calculation of vibrational spectroscopy of polyatomic molecules is proposed, which combines electronic ab initio codes with the vibrational self-consistent field (VSCF) method, and with a perturbation-theoretic extension of VSCF. The integrated method directly uses points on the potential energy surface, computed from the electronic ab initio code, in the VSCF part. No fitting of an analytic potential function is involved. A key element in the approach is the approximation that only interactions between pairs of normal modes are important, while interactions of triples or more can be neglected. This assumption was found to hold well in applications. The new algorithm was applied to the fundamental vibrational excitations of H(2)O, Cl(-)(H(2)O), and (H(2)O)(2), using the Moller-Plesset method for the electronic structure. The vibrational frequencies found are in very good accord with experiments. Estimates suggest that this electronic ab initio/VSCF approach should be feasible, with reasonable computational resources, for all-mode calculations of vibrational energies and wave functions for systems of up to 10-15 atoms. The new method can be also very useful for testing the accuracy of electronic structure codes by comparing with experimental vibrational spectroscopy. (C) 1999 American Institute of Physics. [S0021-9606(99)01928-5].},
	issn = {0021-9606},
	doi = {10.1063/1.479452},
	author = {Chaban, G. M. and Jung, J. O. and Gerber, R. B.}
}
@article { ISI:000080367700008,
	title = {Optimal coordinates for separable approximations in quantum dynamics of polyatomic systems: Coordinate choice criteria and error estimates},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {110},
	year = {1999},
	month = {MAY 22},
	pages = {9833-9841},
	abstract = {A considerable effort has been recently directed toward developing separable (mean-field) approximations for quantum molecular dynamics, such as the time-dependent self-consistent field (TDSCF) or the classical separable potential (CSP) methods. Unlike numerically exact solutions of the time-dependent Schrodinger equation, the accuracy of separable quantum dynamical simulations crucially depends on the choice of the coordinate frame. Since the approximate methods replace exact interactions between individual degrees of freedom by mean-field couplings, the goal is to work with coordinates which separate modes as well as possible. Unfortunately, for a larger system no practical way to optimize coordinates for mean-field quantum dynamics exists. Here, we suggest a simple and practical method for estimating the error of separable simulations, which allows us to select from a given set the optimal coordinate frame, or to identify modes, the couplings between which have to be treated more accurately. In the spirit of the CSP method, the time-dependent error estimate is based on differences between the exact and mean-field Hamiltonians along a swarm of classical trajectories. This makes it possible to very simply determine optimal coordinates for CSP or TDSCF propagation before actually performing any quantum simulation. The present methodology is applied to realistic and experimentally relevant systems, namely to the ultrafast relaxation following electron photodetachment in I- Ar-n (n=2 and 12) and Cl-H2O clusters. It is shown that the accuracy of separable quantum methods is strongly system and coordinate dependent. Comparison with numerically exact results shows that the suggested error measure correlates well with the actual error of the approximate quantum propagation, the accuracy of which can be consequently improved significantly, practically without additional computational effort. Finally, the feasibility of the proposed method for simulations of large polyatomic systems is demonstrated. (C) 1999 American Institute of Physics. [S0021-9606(99)00820-X].},
	issn = {0021-9606},
	doi = {10.1063/1.478037},
	author = {Jungwirth, P. and Roeselova, M. and Gerber, R. B.}
}
@article { ISI:000080469200048,
	title = {Photodissociation of HCl adsorbed on the surface of an Ar-12 cluster: Nonadiabatic molecular dynamics simulations},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {110},
	year = {1999},
	month = {JUN 8},
	pages = {11047-11053},
	abstract = {The photodissociation of HCl adsorbed on the surface of an Ar-12 cluster is studied by semiclassical molecular dynamics simulations, using a surface-hopping approach for the nonadiabatic transitions. The DIM method is used to construct the 12 potential energy surfaces that are involved, and the nonadiabatic couplings. The results are compared with previous studies on HCl embedded inside Ar clusters and on the triatomic Ar-HCl cluster. The main findings are the following: (1) There is a yield of about 1\% for recombination onto the ground electronic state of HCl, roughly the same as for HCl embedded inside Ar-12. (2) Photodissociation lifetimes much longer than for Ar-HCl are found. (3) The kinetic energy distribution of the H atom shows large energy transfer to the cluster, greater than in the case of HCl in the embedded geometry in (Ar)(12)HCl. (4) An interesting mechanism leads to the formation of some fraction of very {\textquoteleft}{\textquoteleft}hot{\textquoteright}{\textquoteright} Cl atoms. (5) About 10\% of the Cl is left trapped in (Ar)(m)Cl clusters. (6) The branching ratio P-1/2:P-3/2 for the Cl atoms that leave the cluster shows electronic cooling compared to the isolated HCl molecule case. The results throw light on the role of local geometry in photodissociation/recombination processes, and in particular on the mechanisms pertinent in the case of surface-adsorbed species. The nature of the results, showing strong cage effects at the surface geometries is to a large extent a consequence of the encapsulation of the H atom, obtained for the structure of the (Ar)(12) HCl cluster. (C) 1999 American Institute of Physics. [S0021-9606(99)70222-9].},
	issn = {0021-9606},
	doi = {10.1063/1.479041},
	author = {Niv, M. Y. and Krylov, A. I. and Gerber, R. B. and Buck, U.}
}
@article { ISI:000080917200004,
	title = {Quantum molecular dynamics of ultrafast processes in large polyatomic system{\textquoteright}s},
	journal = {CHEMICAL REVIEWS},
	volume = {99},
	year = {1999},
	month = {JUN},
	pages = {1583-1606},
	issn = {0009-2665},
	doi = {10.1021/cr9800210},
	author = {Jungwirth, P. and Gerber, R. B.}
}
@article { ISI:000083852700019,
	title = {Vibrational excitation in He+(H2O)(11) collisions: Quantum calculations and experiment},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {111},
	year = {1999},
	month = {DEC 8},
	pages = {10069-10076},
	abstract = {Helium atoms are scattered from a beam of water clusters with mean size (n) over bar = 10 in an angular and velocity resolved collision experiment. The measured peaks are identified as elastic scattering, rotationally inelastic scattering of monomers, and vibrational excitation of the clusters. To interpret the latter processes quantum calculations are performed for He+(H2O)(11) collisions using the TDSCF approximation which includes the anharmonic force field of the water clusters and energy transfer between the modes. By comparison of the calculated and experimental results, the most probable excitations correspond to energy transfer for around 7 meV and, with smaller intensities, up to 20 meV. The excitations correspond to shearing modes of the outer rings and the middle ring of the highly nonrigid cluster against each other. (C) 1999 American Institute of Physics. [S0021-9606(99)01546-9].},
	issn = {0021-9606},
	doi = {10.1063/1.480358},
	author = {Brudermann, J. and Buck, U. and Fredj, E. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:000073073700004,
	title = {Quantum mechanical calculation of inelastic scattering of an atom by a large anharmonic cluster: Application to He+Ar-13},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {108},
	year = {1998},
	month = {APR 15},
	pages = {6084-6092},
	abstract = {An approximate quantum mechanical method is proposed for the calculation of inelastic scattering of an atom from a large anharmonic cluster or molecule. The method is based on: (a) computing the vibrational states of the cluster (or molecule) in the vibrational self-consistent field approximation; (b) treating the scattering of the atom to a first approximation as taking place from a vibrationally frozen cluster; (c) obtaining inelastic transitions by a distorted wave approximation, where the coupling is the vibrationally dependent part of the atom/cluster potential. Computationally convenient expressions are worked out. The method is applied to He scattering from Ar-13 and the results are compared to experimental data for size-dispersed clusters. Good qualitative agreement is found. The merits of the proposed method compared with alternative approaches are discussed. (C) 1998 American Institute of Physics. [S0021-9606(98)00215-3].},
	issn = {0021-9606},
	doi = {10.1063/1.476019},
	author = {Rom, A. Y. and Neuhauser, D. and Gerber, R. B.}
}
@article { ISI:000076054500015,
	title = {Quantum mechanical simulations of inelastic scattering in collisions of large clusters: Ar+(H2O)(11)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {109},
	year = {1998},
	month = {SEP 22},
	pages = {4833-4842},
	abstract = {An approach based on the Time-Dependent Self-Consistent Field (TDSCF) is used to carry out quantum calculations of inelastic atom scattering from large, highly anharmonic clusters. The computation is carried out for low-energy collisions of Ar with (H2O)(11), and all the vibrational modes of the cluster are included. The method treats the collider atom classically, but the dynamics of the interacting anharmonic modes of (H2O)(11) is handled quantum mechanically. The results provide insight into the collision physics of large systems having soft anharmonic modes, and into the role of quantum effects in such cases. The main findings are the following: (a) Large differences are found between quantum and classical results with regard to energy transfer into specific cluster modes. (b) Classical calculations wrongly predict efficient excitation of many stiff modes, including processes that are quantum-mechanically forbidden. (c) Single quantum excitations are the most important transitions at the collision energy used. (d) Atom-atom pair distribution functions of (H2O)(11) after the collision show insignificant differences from the corresponding precollision distribution functions. The results show that quantum calculations of collision dynamics of low-temperature anharmonic clusters are feasible, and also necessary in view of the prediction of significant quantum effects. (C) 1998 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.477094},
	author = {Fredj, E. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:000076198200006,
	title = {Solid and liquid-like phases of chemisorbed hydrogen monolayers on bcc metal surfaces: structure, dynamics and order-disorder transition},
	journal = {SURFACE SCIENCE},
	volume = {414},
	year = {1998},
	month = {SEP 11},
	pages = {1-16},
	abstract = {The structural and dynamical properties of a saturated chemisorbed hydrogen monolayer on a model bcc(110) metal surface were studied by molecular dynamics simulations over a range of temperatures from 100 to 300 K. The potential function used, including both the hydrogen/metal interaction and the interactions between the hydrogens, was calibrated in part from experimental data. At low temperatures, the monolayer has an ordered, broken symmetry state with regard to the underlying metal surface. As temperature is increased, an order-disorder transition takes place. We report studies of static and dynamical structure factors; of pertinent order parameters and, where applicable, of phonon dispersion in order to gain insight into the phases. The disordered phase exhibits anisotropy with uniaxial short-range order. We comment on the relation of the results to recent experimental studies of H/W(110) and H/Mo(110), and suggest future experiments to explore the high temperature phase. (C) 1998 Published by Elsevier Science B.V. All rights reserved.},
	issn = {0039-6028},
	doi = {10.1016/S0039-6028(98)00360-4},
	author = {Altshuler, E. S. and Mills, D. L. and Gerber, R. B.}
}
@article { ISI:000075204900001,
	title = {Structure determination of disordered metallic sub-monolayers by helium scattering: a theoretical and experimental study},
	journal = {SURFACE SCIENCE},
	volume = {410},
	year = {1998},
	month = {JUL 20},
	pages = {L721-L726},
	abstract = {An approach based on He scattering is used to develop an atomic-level structural model for an epitaxially grown disordered submonolayer of Ag on Pt(111) at 38 K. Quantum scattering calculations are used to fit structural models to the measured angular intensity distribution of He atoms scattered from this system. The structure obtained corresponds to narrowly size-dispersed compact clusters with a modest translational disorder, and not to fractals, which might be expected due to the low surface temperature. The clusters are up to two layers in height, the lower one having only a few defects. The relations between specific features of the angular scattering distribution, and properties such as the cluster sizes and shapes, the inter-cluster distance distribution, etc, are discussed. The results demonstrate the usefulness of He scattering as a tool for unraveling new complex surface phases. (C) 1998 Elsevier Science B.V. All rights reserved.},
	issn = {0039-6028},
	doi = {10.1016/S0039-6028(98)00320-3},
	author = {Yinnon, A. T. and Lidar, D. A. and Gerber, R. B. and Zeppenfeld, P. and Krzyzowski, M. A. and Comsa, G.}
}
@article { ISI:000077039900002,
	title = {{{Ultraviolet spectroscopy of water clusters: Excited electronic states and absorption line shapes of (H2O)(n)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {109},
	year = {1998},
	month = {NOV 22},
	pages = {8747-8750},
	abstract = {{{A semiempirical model is developed, based on ab initio calculations, to provide an analytic representation of excited-state potential energy surfaces for (H2O)(n)},
	issn = {0021-9606},
	doi = {10.1063/1.477542},
	author = {Harvey, J. N. and Jung, J. O. and Gerber, R. B.}
}
@article { ISI:000078514000004,
	title = {Vibrational predissociation rates and final state distributions for He-ICI and He-I-2 using a computationally simple method},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {102},
	year = {1998},
	month = {NOV 19},
	pages = {9345-9352},
	abstract = {The vibrational predissociation rates of triatomic van der Waals complexes were investigated by a new, computationally simple method. The method is based on three approximations: (a) metastable vibrationally excited states of the complex are described by the vibrational self-consistent field (VSCF) approximation, (b) the coupling among the rotational states of the dissociating diatomic fragment is treated by the infinite order sudden (IOS) approximation, and (c) the vibrational transition that leads to dissociation is treated by the distorted wave Born approximation (DWBA). The predissociation rates, the product rotational state distributions, and the lifetimes of vibrationally excited states of He-ICl and He-I-2 are all computed and are in reasonable agreement with other theoretical and/or experimental results. The suggested VSCF-DWBA-IOS scheme is found to be a very simple but efficient theoretical tool to investigate the dissociation dynamics of van der Waals complexes.},
	issn = {1089-5639},
	doi = {10.1021/jp9812132},
	author = {Seong, J. and Sun, H. and M.A. Ratner and Schatz, G. C. and Gerber, R. B.}
}
@article { ISI:000074047500020,
	title = {General discussion},
	journal = {FARADAY DISCUSSIONS},
	volume = {108},
	year = {1997},
	pages = {327-356},
	issn = {0301-7249},
	author = {Langford, S. R. and Butler, L. J. and Gerber, R. B. and Fuss, W. and Guo, H. and Neumark, D. and van der Zande, W. and Hutson, J. and Schmidt, B. and Alexander, M. and Schatz, G. C. and Balint-Kurti, G. and Apkarian, V. A. and Ashfold, M. N. R. and Orr-Ewing, A. J. and Donovan, R. and Dantus, M. and Chergui, M. and Jortner, J. and Fleming, G. R. and Dagdigian, P. J. and Scoles, G. and Casavecchia, P. and Polanyi, J. C. and McKinnon, B. A. and Schatz, G. C.}
}
@article { ISI:000074047500026,
	title = {General discussion},
	journal = {FARADAY DISCUSSIONS},
	volume = {108},
	year = {1997},
	pages = {427-467},
	issn = {0301-7249},
	author = {Donovan, R. and Schatz, G. C. and Alexander, M. and Gerber, R. B. and Mohr, S. and Goonan, K. M. and Grice, R. and Casavecchia, P. and Janssen, M. and Simons, J. P. and Ashfold, M. N. R. and Suits, A. and Dagdigian, P. J. and McKendrick, K. and Balint-Kurti, G. and Minton, T. and Apkarian, V. A. and Gonzalez, M. and Visticot, J. P. and Polanyi, J. C. and Moller, T. and Whitehead, C. and Grice, R. and Scoles, G. and Soep, B. and Hudson, A. and Neumark, D. and Continetti, R. E. and Langford, S. R. and Jortner, J.}
}
@article { ISI:000074047500015,
	title = {Photodissociation, electronic relaxation and recombination of HCl in Ar-n(HCl) clusters - Non-adiabatic molecular dynamics simulations},
	journal = {FARADAY DISCUSSIONS},
	volume = {108},
	year = {1997},
	note = {Meeting on the Dynamics of Electronically Excited States in Gaseous, Cluster and Condensed Media, UNIV SUSSEX, BRIGHTON, ENGLAND, DEC 15-17, 1997},
	pages = {243-254},
	abstract = {The photodissociation of HCl embedded in argon clusters is studied by semiclassical molecular dynamics, based on a surface-hopping approach for the non-adiabatic transitions. The diatomics-in-molecules (DIM) method is used to construct the 12 electronic potential energy surfaces that are involved, and the non-adiabatic couplings. Caging effects, including recombination and electronic relaxation are investigated for Ar-12(HCl) and Ar-54(HCl), corresponding respectively to one and two complete solvation layers. The effects of the process on the cluster, e.g. fragmentation and structural deformation, are also studied. The main findings are: (1) non-adiabatic transitions play a major role in the dynamics for both clusters; (2) some recombination occurs in Ar-12(HCl), and it is much greater, about 7\%, in Ar-54(HCl); (3) all 12 electronic states are visited, at least to some extent, in the process, but the distributions remain non-statistical throughout in both systems; (4) rates of spin-forbidden transitions are roughly of similar magnitudes to these of spin-allowed transitions between electronic states; (5) the energy gap law of radiationless relaxation theory does not work well for these systems. Symmetry and shape of the electronic states greatly affect the relaxation rates; (6) the clusters undergo melting and extensive evaporation in the processes.},
	issn = {0301-7249},
	doi = {10.1039/a705649d},
	author = {Niv, M. Y. and Krylov, A. I. and Gerber, R. B.}
}
@article { ISI:A1997WL94600040,
	title = {He scattering from random adsorbates, disordered compact islands, and fractal submonolayers: Intensity manifestations of surface disorder},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {106},
	year = {1997},
	month = {MAR 8},
	pages = {4228-4242},
	abstract = {A theoretical study is made on He scattering from three basic classes of disordered adlayers: (a) translationally random adsorbates, (b) disordered compact islands, and (c) fractal submonolayers. The implications of the results to experimental studies of He scattering from disordered surfaces are discussed, and a combined experimental-theoretical study is made for Ag submonolayers on Pt(111). Some of the main theoretical findings are: (1) The scattering intensities from the three disorder classes differ significantly, and can be used to distinguish between them. (2) Structural aspects of the calculated intensities from translationally random clusters were found to be strongly correlated with those of individual clusters. (3) For fractal islands, just as for all surfaces considered here, the off-specular intensity depends on the parameters of the He/Ag interaction, and does not follow a universal power law as previously proposed in the literature. In the experimental-theoretical study of Ag on Pt(111), we use experimental He scattering data from low-coverage (single adsorbate systems to determine an empirical He/Ag-Pt potential of good quality. Then, we carry out He scattering calculations for high coverage and compare with experiments for these systems. The conclusion is that the actual experimental phase corresponds to small compact Ag clusters of narrow size distribution, with partial translational disorder. (C) 1997 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.473513},
	author = {Yinnon, A. T. and Lidar, D. A. and Farbman, I. and Gerber, R. B. and Zeppenfeld, P. and Krzyzowski, M. A. and Comsa, G.}
}
@article { ISI:A1997WP18702515,
	title = {Nonadiabatic transitions and orbital reorientation effects in clusters and solids.},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {213},
	year = {1997},
	month = {APR 13},
	pages = {258-PHYS},
	issn = {0065-7727},
	author = {Gerber, R. B. and Krylov, A. I. and Niv, M.}
}
@article { ISI:A1997WV16600007,
	title = {Photodissociation dynamics of HCl in solid Ar: Cage exit, nonadiabatic transitions, and recombination},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {106},
	year = {1997},
	month = {APR 22},
	pages = {6574-6587},
	abstract = {The photodissociation of HCl in solid Ar is studied by non-adiabatic Molecular Dynamics simulations, based on a surface-hopping treatment of transitions between different electronic slates. The relevant 12 potential energy surfaces and the non-adiabatic interactions between them were generated by a Diatomics-in-Molecules (DIM) approach, which incorporated also spin-orbit coupling. The focus of the study is on the non-adiabatic transitions, and on their role both in the cage-exit of the H atom, and in the recombination process. It is found that non-adiabatic transitions occur very frequently. In some of the trajectories, all the 12 electronic states are visited during the timescale studied. At least one non-adiabatic transition was found to occur even in the fastest cage-exit events. The other main results are: (1) The total yields for photofragment separation (by cage exit of the H atom) and for H+Cl recombination onto the ground state are roughly equal in the conditions used. (2) The cage exit events take place in the time-window between similar to 70 fs and similar to 550 fs after the excitation pulse, and are thus all ar least somewhat delayed. The recombination events span a much broader time-window, from almost immediately after excitation, and up to similar to 1100 fs and beyond. (3) The electronic energy relaxation events during the process depend significantly on symmetry and interactions of the states involved, and not only on the energy gaps between them. (4) Different electronic stales reached in the course of the process exhibit; different propensities with regard to the recombination versus cage exit outcome. (5) Spin-orbit interactions, and spin-forbidden transitions play an important role in the process, especially for recombination events. (C) 1997 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.473657},
	author = {Krylov, A. I. and Gerber, R. B.}
}
@article { ISI:000071939700007,
	title = {Quantum dynamics of large polyatomic systems using classical separable potentials - The computational implementation},
	journal = {COMPUTERS \& CHEMISTRY},
	volume = {21},
	year = {1997},
	pages = {419-429},
	abstract = {A novel approach for modeling of quantum dynamics and spectroscopy in large polyatomic systems is presented. The recently developed classical separable potential (CSP) method propagates a multidimensional separable quantum wavepacket using effective time-dependent single mode potentials guided by classical trajectories. In this way, couplings between individual degrees of freedom are taken into account in a mean-field approximation. Comparison with {\textquoteleft}{\textquoteleft}numerically exact{\textquoteright}{\textquoteright} calculations for small systems and with experiments on large systems show that the CSP scheme is accurate and suitable for the description of short timescale processes in the context of dynamical and spectroscopic applications. Moreover, calculations for systems having up to 10(3) coupled modes on scalar and up to 10(4) degrees of freedom on parallel computers are not computationally extremely demanding. This paper presents the program package QDYN which implements the CSP method. Copyright (C) 1998 Elsevier Science Ltd.},
	issn = {0097-8485},
	doi = {10.1016/S0097-8485(97)00016-8},
	author = {Jungwirth, P. and Fredj, E. and Zdanska, P. and Gerber, R. B.}
}
@article { ISI:A1997YJ46400024,
	title = {Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {107},
	year = {1997},
	month = {DEC 1},
	pages = {8963-8974},
	abstract = {A nonseparable method for time-dependent quantum simulations of large polyatomic systems is presented and applied to the dynamics of the I2Ar17 cluster, following electronic excitation of the iodine molecule. The new method is an extension of the classical separable potential (CSP) approximation, in which the evolution of each mode is governed by a time-dependent mean potential due to the other modes and the total wave packet is a product of single mode wave functions. The computational effectiveness of the CSP approach stems from the use of classical molecular dynamics (MD) trajectories, carried out at the outset of the procedure, for obtaining the effective single-mode potentials. The present method generalizes the CSP scheme by a configuration interaction (CI) treatment, in which the total wave packet is represented as a linear combination of separable terms with coefficients determined from the time-dependent Schrodinger equation. The single mode wave functions for each configuration are propagated along effective potentials that are generated using individual classical trajectories. The classical MD simulation is also used for simplifying the dynamical equations for the CI coefficients. Thus, the selection of correlations that are included quantum mechanically is guided by classical mechanics, which is the basis for the computational efficiency of this approach. The CI wave packet for the I2Ar17 system with 51 vibrational degrees of freedom was propagated for 500 fs following I-2 (B,
	issn = {0021-9606},
	doi = {10.1063/1.475188},
	author = {Jungwirth, P. and Fredj, E. and Gerber, R. B.}
}
@article { ISI:A1997XE59300018,
	title = {Quantum simulations of energy transfer and state-to-state transitions in collision of an atom with a large anharmonic cluster: He+Ar-13},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {106},
	year = {1997},
	month = {JUN 22},
	pages = {10168-10174},
	abstract = {A time-dependent self-consistent field approach is used to simulate a He atom colliding with an Ar-13 cluster. Direct energy transfer during the collision, and energy redistribution among the vibrational degrees of freedom of the anharmonic cluster following the collision, are studied. An important advantage of the method used is that quantum state-to-state transition cross sections can be computed for large systems. The following main results are obtained: (1) The process can be interpreted in terms of a direct collision, followed by post-collision energy redistribution in Ar-13, a description that appears only when the cluster vibrations are not described by the eigenstates of this system. A time scale of one picosecond is found for the post-collision intracluster energy distribution. (2) The long-time final state distribution of Ar-13 is less state selective than the distribution immediately after the impact, but it is also not completely statistical. (3) There are state-to-state transitions having cross sections of observable magnitude. (4) The dominant transitions are those involving zero, one, and two {\textquoteleft}{\textquoteright}phonon{\textquoteright}{\textquoteright} excitations. Some of the {\textquoteleft}{\textquoteright}two phonon{\textquoteright}{\textquoteright} excitations have cross sections comparable to strong {\textquoteleft}{\textquoteright}single phonon{\textquoteright}{\textquoteright} transitions. (5) Different types of modes show different propensities for excitations in the collision, in close relation to the geometric character of the modes. The results show that the TDSCF approximation is a powerful tool for treating both direct collision dynamics and collision-induced dynamics in scattering of large anharmonic systems. (C) 1997 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.474100},
	author = {Rom, A. Y. and Gerber, R. B.}
}
@article { ISI:A1997WN42500024,
	title = {Vibrational dynamics of H atoms chemisorbed on metal(110) surfaces},
	journal = {SURFACE SCIENCE},
	volume = {374},
	year = {1997},
	month = {MAR 10},
	pages = {229-242},
	abstract = {The dynamical properties of a hydrogen atom chemisorbed at a site of trigonal symmetry on a (110) metal surface are studied by classical trajectory calculations. A model potential is used which is highly anharmonic, and which includes many realistic features present in the case of H on W(110). The calculations show that periodic, quasi-periodic and chaotic trajectories all play significant roles in the dynamical properties of the system at the temperatures of interest. The power spectrum is computed, and the resulting frequency structure is in semi-quantitative accord with recent experimental data on the parallel vibrations of H on W(110). Implications of the results as to the properties of the H/metal surface potential and of the related frequency spectrum are discussed. (C) Elsevier Science B.V.},
	issn = {0039-6028},
	doi = {10.1016/S0039-6028(96)01193-4},
	author = {Altshuler, E. S. and Mills, D. L. and Gerber, R. B.}
}
@article { ISI:A1997WL35700030,
	title = {A vibrational eigenfunction of a protein: Anharmonic coupled-mode ground and fundamental excited states of BPTI},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
	volume = {101},
	year = {1997},
	month = {FEB 27},
	pages = {1700-1706},
	abstract = {We present detailed methodology and results for the approximate calculation of the anharmonic vibrational wave functions for a given structure of a protein. The ground state and the fundamental vibrationally excited states of hydrated BPTI are computed with an approach that is of very good accuracy for low-lying states. The eigenfunctions are used to predict quantum properties such as vibrational excitation frequencies and IR intensities as well as atomic mean square displacements at T = 0 K. The method treats diagonal anharmonic effects exactly up to fourth order in normal mode coordinates, while using a mean-field approximation, the vibrational self-consistent field (SCF) approximation for the mode-mode couplings. The inclusion of the diagonal effects (exact in fourth order) makes the potentials stiffer than quadratic. When the mode-mode coupling is included as a mean field, the system becomes even stiffer. These effects produce significant modifications of such observables as the vibrational spectrum and Debye-Waller factors. The results presented here should be considered essentially exact except for potentially important approximations: (a) that the potential energy used bears some resemblance to reality, (b) that the system is restricted to a single minimum in the potential energy surface, and (c) that the quartic expansion in normal modes, when truncated to fourth order, provides a good description of the potential. These issues will be addressed in the main text. The results show that the vibrational absorption spectrum is strongly affected by anharmonic and mode-mode coupling effects. Deviations from the corresponding harmonic absorption intensities are very large. Unlike our previous study that found only weak mode-mode coupling effects for the lowest 100 modes, the SCF corrections calculated here for the intermediate frequency modes are seen to be very significant. The results have important implications for the vibrational spectroscopy and other properties of proteins at low temperatures.},
	issn = {1089-5647},
	doi = {10.1021/jp9629194},
	author = {Roitberg, A. E. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1997YB79400028,
	title = {Vibrational spectroscopy of peptides and peptide-water complexes: Anharmonic coupled-mode calculations},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
	volume = {101},
	year = {1997},
	month = {OCT 16},
	pages = {8595-8606},
	abstract = {Quantum calculations are reported for vibrational states and energy levels of several peptide and peptide-water complexes, to provide insight into the spectroscopic properties of such systems and their dependency on presently available anharmonic force fields. A blocked di-L-serine-H2O complex and trialanine in an antiparallel beta sheet configuration are the main systems treated. The calculations are for variants of the Amber force field and use the vibrational self-consistent field (VSCF) method, which includes effects of anharmonicity as well as interactions between modes. The main findings are as follows: (1) Distinct isomers of a single peptide-H2O complex corresponding to different hydrogen binding sites of the H2O are observed. (2). The H2O induces shifts of up to 50 cm(-1) in the frequencies of fundamental transitions associated with the peptide modes. (3). Some of the {\textquoteleft}{\textquoteright}intermolecular{\textquoteright}{\textquoteright} modes of the peptide-H2O cluster are of frequencies and geometry that suggest effective peptide-to-water energy transfer. (5). Changing the TIP3 water potential in the Amber force field into the Coker-Watts potential produces significant spectroscopic changes. (5). The peptide-H2O cluster is found to have several tunneling states, which are assigned in detail. At least some of these states should be spectroscopically observable by the magnitude of the splitting. (6) The trialanine calculations are compared with experimental data available for part of the transitions. For many of the {\textquoteleft}{\textquoteright}stiff{\textquoteright}{\textquoteright} transitions good agreement is found, but the remaining differences suggest that the force field should be revised. It is argued on the basis of these results that high-resolution spectroscopy in jets should be an excellent tool for improving and developing biomolecular force fields.},
	issn = {1089-5647},
	doi = {10.1021/jp971587f},
	author = {Gregurick, S. K. and Fredj, E. and Elber, R. and Gerber, R. B.}
}
@article { ISI:A1996UL21900004,
	title = {Fractal dimension of disordered submonolayers: Determination from He scattering data},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {253},
	year = {1996},
	month = {MAY 3},
	pages = {223-229},
	abstract = {We propose a novel method to measure the fractal dimension of a submonolayer metal adatom system grown under conditions of limited diffusivity on a surface. The method is based on measuring the specular peak attenuation of He atoms scattered from the surface, as a function of incidence energy. The (Minkowski) fractal dimension thus obtained is that of contours of constant electron density of the adatom system. Simulation results are presented, based on experimental data. A coverage dependent fractal dimension is found from a two-decade wide scaling regime.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(96)00259-X},
	author = {Hamburger, D. A. and Yinnon, A. T. and Gerber, R. B.}
}
@article { ISI:A1996UE59400010,
	title = {Quantum dynamics simulations of nonadiabatic processes in many-atom systems: Photoexcited Ba(Ar)(10) and Ba(Ar)(20) clusters},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {104},
	year = {1996},
	month = {APR 15},
	pages = {5803-5814},
	abstract = {Quantum simulations are reported for the dynamics following the photoexcitation Ba(S-1){\textendash}>Ba(P-1) in Ba(Ar)(10) and Ba(Ar)(20) clusters. The evolution in time is studied in a framework that treats quantum-mechanically all the coupled degrees of freedom. The focus is on the role of nonadiabatic transitions between the three adiabatic surfaces corresponding to the P states of the Ba atom. The time scales of electronic relaxation and of electronic depolarization (orbital reorientation) are computed, and the competition between adiabatic and nonadiabatic effects is assessed. The calculations are carried out by a new scheme that extends the recent classically based separable potential method. Semiclassical surface-hopping simulations are used to produce effective single-mode potentials on which nuclear {\textquoteleft}{\textquoteright}orbitals{\textquoteright}{\textquoteright} are then generated. The full wave packet is constructed from the electronic states involved, and from these nuclear wave functions. Among the main results we find that nonadiabatic transitions become appreciable around 1 ps after photoexcitation, and they are stronger in the smaller cluster. Comparing Tully{\textquoteright}s semiclassical method with the quantum simulations, good qualitative agreement is found. Quantitatively, the semiclassical predictions for the electronic states branching rations deviate from the quantum results roughly by a factor of 2 after 1 ps. In the smaller cluster direct dissociation of the Ba atom dominates over energy redistribution within the cluster, the opposite being true for the large system. This example demonstrates the feasibility of quantum simulations of nonadiabatic processes in large systems with the new method. (C) 1996 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.471312},
	author = {Jungwirth, P. and Gerber, R. B.}
}
@article { ISI:A1996TX78000027,
	title = {Spectroscopy, polarization and nonadiabatic dynamics of electronically excited Ba(Ar)(n) clusters: Theory and experiment},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {104},
	year = {1996},
	month = {MAR 8},
	pages = {3651-3663},
	abstract = {Molecular Dynamics simulations using a surface-hopping method for transitions between different electronic states are employed to study the dynamics following photoexcitation of the Ba(Ar)(125) cluster. The results are used to interpret spectroscopic experiments on large, size-distributed Ba(Ar)(n) clusters. The dynamics of the coupled electronic-nuclear motions in the cluster involves transitions between three potential energy surfaces, corresponding to the nearly-degenerate p-states of the excited Ba atom. Ejection of excited Ba atoms, adsorbed on the surface of the cluster, can take place. The focus in comparing theory and experiment is on the emission spectrum from the excited clusters, on the polarization of this radiation, and on the polarization of light emitted by excited Ba atoms ejected from the cluster. Based on the good agreement found between theory and experiment, a comprehensive picture of the excited state dynamics is given. It is found that upon excitation, energy is rapidly redistributed in the cluster and no direct ejection of Ba occurs. Electronic relaxation to the lowest P-state occurs, and the latter dominates the cluster emission spectrum and polarization. The electronic state relaxation is mostly complete within t less than or similar to 10 ps. Ejection of Ba atoms occurs as a rare and delayed event when a dynamical fluctuation creates a {\textquoteleft}{\textquoteright}hot spot{\textquoteright}{\textquoteright} at the Ba site, with a non-adiabatic excitation to the highest electronic level. The results show the feasibility of near-quantitative understanding of non-adiabatic processes in large clusters. (C) 1996 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.471021},
	author = {Krylov, A. I. and Gerber, R. B. and Gaveau, M. A. and Mestdagh, J. M. and Schilling, B. and Visticot, J. P.}
}
@article { ISI:A1996UQ67200007,
	title = {Ultrafast quantum dynamics and resonance Raman spectroscopy of photoexcited I-2(B) in large argon and xenon clusters},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {104},
	year = {1996},
	month = {JUN 15},
	pages = {9332-9339},
	abstract = {The early quantum dynamics following the B((3) Pi(0u)+) ,
	issn = {0021-9606},
	doi = {10.1063/1.471678},
	author = {Jungwirth, P. and Fredj, E. and Gerber, R. B.}
}
@article { ISI:A1996VZ37100073,
	title = {Mixed quantum classical simulation of the photolysis of HCl on MgO(001)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {105},
	year = {1996},
	month = {DEC 22},
	pages = {11347-11356},
	abstract = {Quantum and mixed quantum/classical calculations of the photolysis of a HCl adsorbate on a MgO surface are reported. In the quantum calculation of the hydrogen dynamics (with rigid surface and chlorine atoms) a strong oscillatory structure is found in the angular distribution of the photofragmented hydrogen as well as in the absorption spectrum. These resonances are caused by temporary trapping of the hydrogen atom between the chlorine atom and the surface and reflect the initial perpendicular adsorption geometry. Corrugation of the surface potential leads to a significant modification of these interference patterns, which exist even for a flat surface. Within a mixed quantum/classical time-dependent self-consistent field (Q/C TDSCF) propagation the influence of surface degrees of freedom on the interference patterns is investigated. The thermal motion of the surface and inelastic collisions of the hydrogen atom with the surface and the chlorine atom washes out most of the oscillatory structure. In the fully angular and energy resolved spectra nevertheless clearly distinguishable peaks are seen. They can be used in practice to extract information about adsorption geometry and surface potential parameters. (C) 1996 American Institute of physics.},
	issn = {0021-9606},
	doi = {10.1063/1.472924},
	author = {Hintenender, M. and Rebentrost, F. and Kosloff, R. and Gerber, R. B.}
}
@article { ISI:A1996VZ37100063,
	title = {Moller-Plesset perturbation theory applied to vibrational problems},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {105},
	year = {1996},
	month = {DEC 22},
	pages = {11261-11267},
	abstract = {Moller-Plesset perturbation theory is employed to improve the accuracy of,static mean field computations in molecular vibration problems, This method is a simple and efficient way to get nearly exact frequencies for few-mode model potentials. For more realistic potentials representing the dynamics of water and formaldehyde, the Moller-Plesset treatment works equally as well, However, we find in general that MP2 level corrections give very accurate energies and additional corrections by higher level terms in the MP series are not substantial. Moreover, we find that for reference states on high energy manifolds degeneracies can result when higher level terms are included in the series, We discuss several ways to remove these degeneracies. (C) 1996 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.472922},
	author = {Norris, L. S. and M.A. Ratner and Roitberg, A. E. and Gerber, R. B.}
}
@article { ISI:A1996VG93200021,
	title = {Nonadiabatic dynamics and electronic energy relaxation of Cl(P-2) atoms in solid Ar},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {105},
	year = {1996},
	month = {SEP 15},
	pages = {4626-4635},
	abstract = {The dynamics of Cl(P-2) atoms in a solid Ar matrix is studied, with emphasis on electronic energy relaxation of excited states, and on p-orbital reorientation effects. The method used follows Tully{\textquoteright}s approach for nonadiabatic molecular dynamics simulations, which treats the electronic degrees of freedom quantum-mechanically, and the atomic motions classically, allowing for {\textquoteleft}{\textquoteright}hopping{\textquoteright}{\textquoteright} of the atoms between different potential energy surfaces. We introduce an extended version of this method, to handle {\textquoteleft}{\textquoteright}Berry Phase{\textquoteright}{\textquoteright} effects due to the doubly degenerate Kramers pairs of states present in this system. The role of both electrostatic and of spin-orbit interactions between different electronic states is incorporated in the treatment. The simulations yield a time scale of 13 ps for the energy relaxation of the highest excited electronic state of Cl(P-2). A time scale of similar magnitude is found for the depolarization of this state. However, the time scale for orbital reorientation at thermal conditions is only 0.7 ps. This is attributed to the fact that at thermal conditions, only the two lowest electronic states are populated. The physical mechanisms of these basic radiationless decay processes are discussed on the basis of the simulations. (C) 1996 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.472305},
	author = {Krylov, A. I. and Gerber, R. B. and Coalson, R. D.}
}
@article { ISI:A1996UW83600027,
	title = {{{Semiclassical molecular dynamics simulations of low-temperature clusters: Applications to (Ar)(13); (Ne)(13); (H2O)(n)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {105},
	year = {1996},
	month = {JUL 15},
	pages = {1121-1130},
	abstract = {Semiclassical molecular dynamics simulations are developed as a tool for studying anharmonic clusters and solids at energies near the zero point. The method employs the time-dependent self-consistent-held approximation, that describes each mode as moving in the mean dynamical field of all other modes. The method further describes each mode by a semiclassical Gaussian wave packet; The scheme is carried out in normal modes. The method is restricted to systems of moderate anharmonicity at low temperatures. It is, however, computationally efficient and practically applicable to large systems. It can be used for the dynamics of nonstationary states as well as for stationary ones. Structural, dynamical and a variety of spectroscopic properties can easily be evaluated. The method is tested for thermal equilibrium states of (Ne)(13), (Ar)(13) against {\textquoteleft}{\textquoteright}numerically exact{\textquoteright}{\textquoteright} quantum Feynman path integral simulations. Excellent quantitative agreement is found for the atom-atom pair distribution functions. The method is also applied to (H2O)(n) clusters. Good agreement is found with experimentally available fundamental stretch-mode frequencies. (C) 1996 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.471956},
	author = {Fredj, E. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1996VC07100016,
	title = {Solvation of metal atoms in quantum clusters: Structural and vibrational properties of Hg(H-2)(12) and Mg(H-2)(12)},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {258},
	year = {1996},
	month = {AUG 16},
	pages = {416-420},
	abstract = {Diffusion quantum Monte Carlo (DQMC) simulations are used to study the vibrational ground state of the clusters Hg(H-2)(12) and Mg(H-2)(12). In these clusters, the metal atom is located inside, surrounded by a highly delocalized, liquid-like and, for Hg(H-2)(12), also nearly spherical envelope of hydrogens. However, the wavefunctions of the clusters exhibit traces of icosahedral behavior within the delocalized structure, related to the geometry of the corresponding classical systems. A simple model wavefunction is fitted, with excellent agreement to the numerical DQMC data. It provides a convenient interpretation of the vibrational ground state of these clusters.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(96)00671-9},
	author = {Broude, S. and Gerber, R. B.}
}
@article { ISI:A1996VZ37100003,
	title = {Vibrational wave functions and energy levels of large anharmonic clusters: A vibrational SCF study of (Ar)(13)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {105},
	year = {1996},
	month = {DEC 22},
	pages = {10682-10690},
	abstract = {The vibrational ground state and the fundamental excited states of (Ar)(13) were studied by vibrational self-consistent field (VSCF) calculations. These calculations treat the interaction between different modes through a mean potential approximation, and incorporate anharmonicity in full. The good accuracy of VSCF for such systems was demonstrated by test calculations for (AT)(3) and other clusters. The study of (Ar)(13) focused on the properties of the wave functions and the excitation energies, on the role of the coupling between the modes and on the deviation from the harmonic approximation. It was found that SCF excitation energies for the fundamental transitions differ from the harmonic values by about 25\% for the softest modes, and by about 10\% for the stiffest modes. Coupling between the modes, treated by SCF; was found to be much more important than the intrinsic anharmonicity of the individual modes. For the ground state, the harmonic wave function compares well with VSCF, but for the fundamental excited states appreciable differences were found. The results for a potential field expanded to fourth-order polynomial in the normal mode displacements are found to be valid, almost indentical with those for a more elaborate sixth-order polynomial expansion. The fundamental excitation frequencies computed using the Aziz-Slaman Ar-Ar pair potential are very similar, with some quantitative deviations, to the values obtained with a Lennard-Jones potential. The differences are larger for certain specific modes, and very small for the others. These calculations demonstrate the computational power of VSCF as a tool for quantum-mechanical calculations for large clusters, at the level of specific wave functions. (C) 1996 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.472876},
	author = {Jung, J. O. and Gerber, R. B.}
}
@article { ISI:A1996VX96500014,
	title = {{{Vibrational wave functions and spectroscopy of (H2O)(n)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {105},
	year = {1996},
	month = {DEC 15},
	pages = {10332-10348},
	abstract = {Vibrational energy levels, wave functions, and ir absorption intensities are computed for (H2O)(n) clusters with n = 2, 3, 4, and 5. The calculations were carried out by the vibrational self-consistent field (VSCF) approximation, with corrections for correlations between the modes by perturbation theory. This correlation corrected VSCF (CC-VSCF) is analogous to the familiar Moller-Plesset method in electronic structure theory. Test calculations indicate that this method is of very good accuracy also for very anharmonic systems. While the method is of highest relative accuracy for the stiffest modes, it works very well also for the soft ones. Some of the main results are (1) the frequencies calculated are in good but incomplete agreement with experimental data available for some of the intramolecular mode excitations. The deviations are attributed to the inaccuracy of the coupling between intramolecular and intermolecular modes for the potential function used. (2) Insight is gained into the pattern of blue- or redshifts from the corresponding harmonic excitation energies for the various modes. (3) Anharmonic coupling between the modes dominates in general over the intrinsic anharmonicity of individual modes in determining the spectrum. (4) The anharmonic corrections to the frequencies of some intermolecular modes (shearing, torsional) are extremely large, and exceed 100\% or more in many cases. (5) An approximation of quartic potential field in the normal mode displacement is tested for the clusters. It works well for the high and intermediate frequency modes, but is in error for very soft shearing and torsional modes. (6) The relative errors of the VSCF approximation are found to decrease with the cluster size. This is extremely encouraging for calculations of large clusters, since the VSCF level is computationally simple. (C) 1996 American Institute of Physics.},
	issn = {0021-9606},
	doi = {10.1063/1.472960},
	author = {Jung, J. O. and Gerber, R. B.}
}
@conference { ISI:A1995BD63T00013,
	title = {CLASSICAL AND QUANTUM MOLECULAR-DYNAMICS SIMULATION ON DISTRIBUTED-MEMORY MASSIVELY-PARALLEL COMPUTERS},
	booktitle = {PARALLEL COMPUTING IN COMPUTATIONAL CHEMISTRY},
	series = {ACS SYMPOSIUM SERIES},
	volume = {592},
	year = {1995},
	note = {Symposium on Parallel Computing in Computational Chemistry, at the 207th National Meeting of the American-Chemical-Society, SAN DIEGO, CA, MAR 13-17, 1994},
	pages = {186-201},
	publisher = {Amer Chem Soc, Div Comp Chem},
	organization = {Amer Chem Soc, Div Comp Chem},
	abstract = {The implementations of classical and quantum molecular dynamics simulations on distributed-memory massively parallel computers are presented. First, we discuss the implementation of large-scale classical molecular dynamics (MD) simulations on SIMD architecture parallel computers, and in particular, on the family of MasPar distributed-memory data parallel computers. We describe methods of mapping the problem onto the Processing Elements (PE{\textquoteright}s) of the SIMD architecture, and assess the performance of each strategy. The detailed implementations of this data parallel construct are illustrated for two case studies: classical MD simulation of a two-dimensional lattice and the photodissociation mechanisms of a diatomic iodine impurity in a three-dimensional argon lattice. We also present a study of quantum dynamics using the Time-Dependent Self-Consistent Field (TDSCF) method. These calculations demonstrate the potential of using massively parallel computers in MD simulations of thermodynamic properties and chemical reaction dynamics in condensed phases.},
	isbn = {0-8412-3166-4},
	issn = {0097-6156},
	author = {Li, Z. M. and Gerber, R. B. and Martens, C. C.},
	editor = {Mattson, T. G.}
}
@article { ISI:A1995QL73400017,
	title = {ELECTRONIC EXCITATION DYNAMICS OF LI(H-2)(2) - DISSOCIATION MECHANISMS, LIFETIMES, AND THE VALIDITY OF A HYBRID QUANTUM-CLASSICAL APPROACH},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {102},
	year = {1995},
	month = {MAR 8},
	pages = {4056-4062},
	issn = {0021-9606},
	doi = {10.1063/1.468533},
	author = {Li, Z. M. and Gerber, R. B.}
}
@article { ISI:A1995QP31600019,
	title = {HE SCATTERING FROM COMPACT CLUSTERS AND FROM DIFFUSION-LIMITED AGGREGATES ON SURFACES - OBSERVABLE SIGNATURES OF STRUCTURE},
	journal = {SURFACE SCIENCE},
	volume = {327},
	year = {1995},
	month = {APR 1},
	pages = {165-191},
	abstract = {The angular intensity distribution of He beams scattered from compact clusters and from diffusion limited aggregates, epitaxially grown on metal surfaces, is investigated theoretically. The purpose is two-fold: to distinguish compact cluster structures from diffusion limited aggregates, and to find observable signatures that can characterize the compact clusters at the atomic level of detail. To simplify the collision dynamics, the study is carried out in the framework of the sudden approximation, which assumes that momentum changes perpendicular to the surface are targe compared with momentum transfer due to surface corrugation. The diffusion limited aggregates on which the scattering calculations were done, were generated by kinetic Monte Carlo simulations, It is demonstrated, by focusing on the example of compact Pt heptamers, that signatures of structure of compact clusters may indeed be extracted from the scattering distribution. These signatures enable both an experimental distinction between diffusion limited aggregates and compact clusters, and a determination of the cluster structure, The characteristics comprising the signatures are, to varying degrees, the rainbow, Fraunhofer, specular and constructive interference peaks, all seen in the intensity distribution, It is also shown, how the distribution of adsorbate heights above the metal surface can be obtained by an analysis of the specuIar peak attenuation. The results contribute to establishing He scattering as a powerful tool in the investigation of surface disorder and epitaxial growth on surfaces, alongside with STM.},
	issn = {0039-6028},
	doi = {10.1016/0039-6028(94)00828-0},
	author = {Hamburger, D. A. and Yinnon, A. T. and Farbman, I. and Benshaul, A. and Gerber, R. B.}
}
@article { ISI:A1995PZ71400064,
	title = {MOLECULAR-DYNAMICS SIMULATION OF THE PHOTODISSOCIATION OF ADSORBED HCL ON A MGO(001) SURFACE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {102},
	year = {1995},
	month = {JAN 1},
	pages = {578-584},
	issn = {0021-9606},
	doi = {10.1063/1.469438},
	author = {Hintenender, M. and Rebentrost, F. and Gerber, R. B. and Kosloff, R.}
}
@article { ISI:A1995QU83600031,
	title = {OPTICAL THEOREM AND THE INVERSION OF CROSS-SECTION DATA FOR ATOM SCATTERING FROM DEFECTS ON SURFACES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {102},
	year = {1995},
	month = {MAY 1},
	pages = {6919-6930},
	issn = {0021-9606},
	doi = {10.1063/1.469129},
	author = {Hamburger, D. A. and Gerber, R. B.}
}
@article { ISI:A1995QT15800018,
	title = {QUANTUM DYNAMICS OF LARGE POLYATOMIC SYSTEMS USING A CLASSICALLY BASED SEPARABLE POTENTIAL METHOD},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {102},
	year = {1995},
	month = {APR 15},
	pages = {6046-6056},
	issn = {0021-9606},
	doi = {10.1063/1.469339},
	author = {Jungwirth, P. and Gerber, R. B.}
}
@article { ISI:A1995RT92300021,
	title = {3-DIMENSIONAL QUANTUM WAVE-PACKET STUDY OF THE AR-HCL PHOTODISSOCIATION - A COMPARISON BETWEEN TIME-DEPENDENT SELF-CONSISTENT-FIELD AND EXACT TREATMENTS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {103},
	year = {1995},
	month = {SEP 1},
	pages = {3463-3473},
	abstract = {The time-dependent self-consistent-field (TDSCF) approximation is used to study the photodissociation of the Ar-HCl cluster in a three-dimensional framework. The results are compared with numerically exact quantum calculations, and the properties and accuracy of the TDSCF approach are evaluated on this basis. The TDSCF approximation is used in Jacobi coordinates, and the total wave function is factorized into a wave packet for two coordinates associated with the H atom, and a wave packet for a single coordinate that describes the relative motion of the heavy particles. Quantitative agreement between the TDSCF and the exact results is found for most quantities calculated. The calculations show that photodissociation, and in particular the departure of the H atom is predominantly a direct process, but an appreciable amount of wave packet amplitude moving in excited state resonances is also found. This amplitude seems significantly larger than obtained in recent calculations by Schroder et al. [J. Chem. Phys. 100, 7239 (1994); Chem. Phys. Lett. 235, 316 (1995)]. The validity and computational efficiency of the TDSCF approach for realistic systems of this type is discussed. (C) 1995 American Institute of Physics.},
	issn = {0021-9606},
	author = {Garciavela, A. and Gerber, R. B.}
}
@article { ISI:A1995RB19800029,
	title = {ANHARMONIC WAVE-FUNCTIONS OF PROTEINS - QUANTUM SELF-CONSISTENT-FIELD CALCULATIONS OF BPTI},
	journal = {SCIENCE},
	volume = {268},
	year = {1995},
	month = {JUN 2},
	pages = {1319-1322},
	abstract = {The harmonic approximation for the potential energy of proteins is known to be inadequate for the calculation of many protein properties. To study the effect of anharmonic terms on protein vibrations, the anharmonic wave functions for the ground state and low-lying excited states of the bovine pancreatic trypsin inhibitor (BPTI) were calculated. The results suggest that anharmonic treatments are essential for protein vibrational spectroscopy. The calculation uses the Vibrational self-consistent field approximation, which includes anharmonicity and interaction among modes in a mean-field sense. Properties obtained include the quantum coordinate fluctuations, zero-point energies, and the vibrational absorption spectrum.},
	issn = {0036-8075},
	doi = {10.1126/science.7539156},
	author = {Roitberg, A. and Gerber, R. B. and Elber, R. and M.A. Ratner}
}
@article { ISI:A1995RK79900109,
	title = {LOCAL SURFACE-STRUCTURE PROBED BY PHOTODISSOCIATION IN THE HCL/MGO(001) SYSTEM - QUANTAL AND CLASSICAL SIMULATIONS},
	journal = {SURFACE SCIENCE},
	volume = {331},
	year = {1995},
	note = {14th European Conference on Surface Science (ECOSS-14), UNIV LEIPZIG, LEIPZIG, GERMANY, SEP 19-23, 1994},
	month = {JUL 1},
	pages = {1486-1489},
	publisher = {Deut Forschungsgemeinsch; European Community, Human Capital \& Mobil Program; Wilhelm \& Else Heraeus Stift; Sachsisches Staatsminist Wissensch \& Kunst},
	abstract = {The photodissociation of HCl on MgO(001) is studied by classical and quantum methods. The quantum aspect resulting from the hydrogen zero-point motion is also modeled in the classical simulation and has an important influence on the dynamics through the initial distribution of tilt angles from the surface normal, The angular distribution of the scattered photofragments and the kinetic energy release of hydrogen show characteristic structures due to rainbows, scattering shadow and resonances. Information about surface potential and adsorbate geometry can be obtained from them.},
	issn = {0039-6028},
	doi = {10.1016/0039-6028(95)00194-8},
	author = {Hintenender, M. and Rebentrost, F. and Kosloff, R. and Gerber, R. B.}
}
@article { ISI:A1995RC46800018,
	title = {QUANTUM DYNAMICS OF MANY-ATOM SYSTEMS BY THE CLASSICALLY BASED SEPARABLE POTENTIAL (CSP) METHOD - CALCULATIONS FOR I-(AR)(12) IN FULL DIMENSIONALITY},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {102},
	year = {1995},
	month = {JUN 8},
	pages = {8855-8864},
	issn = {0021-9606},
	doi = {10.1063/1.468939},
	author = {Jungwirth, P. and Gerber, R. B.}
}
@article { ISI:A1995RV05700011,
	title = {THE VALIDITY OF TIME-DEPENDENT SELF-CONSISTENT-FIELD APPROXIMATION FOR NONSTATIONARY VIBRATIONAL BOUND-STATES OF QUANTUM CLUSTERS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {243},
	year = {1995},
	month = {SEP 15},
	pages = {257-263},
	abstract = {The time-dependent self-consistent field (TDSCF) approximation is applied to the coupled-mode vibrational dynamics of highly anharmonic quantum clusters, and its validity and accuracy for such systems are tested against exact quantum calculations. The calculations are pursued for bound but non-stationary states of collinear models of (Ne)(3) and B(H-2)(2). It is found that for a short timescale (t less than or equal to 1 ps) the TDSCF approximation is in excellent accord with the exact results. This suggests that TDSCF should be an attractive quantitative approach for the short timescale vibrational dynamics of highly anharmonic quantum clusters.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(95)00826-P},
	author = {Li, Z. M. and Gerber, R. B.}
}
@article { ISI:A1995RP25901111,
	title = {VIBRATIONAL EIGENFUNCTION FOR A PROTEIN - THE ANHARMONIC COUPLED-MODE GROUND-STATE OF BPTI},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {210},
	year = {1995},
	month = {AUG 20},
	pages = {196-PHYS},
	issn = {0065-7727},
	author = {Roitberg, A. E. and Elber, R. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1994MY95500665,
	title = {ATOM SCATTERING STUDIES OF LIQUID AND OF DISORDERED SOLID-SURFACES},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {207},
	year = {1994},
	month = {MAR 13},
	pages = {25-PHYS},
	issn = {0065-7727},
	author = {Gerber, R. B. and Lipkin, N. and Chase, D.}
}
@article { ISI:A1994MY95401899,
	title = {CLASSICAL AND QUANTUM MOLECULAR-DYNAMICS SIMULATION ON DISTRIBUTED-MEMORY MASSIVELY-PARALLEL COMPUTERS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {207},
	year = {1994},
	month = {MAR 13},
	pages = {184-COMP},
	issn = {0065-7727},
	author = {Li, Z. and Gerber, R. B. and Martens, C. C.}
}
@article { ISI:A1994PR65600010,
	title = {PHOTOCHEMICAL-REACTIONS IN WEAKLY-BOUND CLUSTERS},
	journal = {ANNUAL REVIEW OF PHYSICAL CHEMISTRY},
	volume = {45},
	year = {1994},
	pages = {275-314},
	issn = {0066-426X},
	author = {Gerber, R. B. and McCoy, A. B. and Garciavela, A.}
}
@article { ISI:A1994NN73100063,
	title = {ATOM SCATTERING STUDIOS OF LIQUID STRUCTURE AND DYNAMICS - COLLISIONS OF XE WITH A MODEL OF SQUALANE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {100},
	year = {1994},
	month = {JUN 1},
	pages = {8408-8417},
	abstract = {Molecular dynamics (MD) computer simulations are carried out for scattering of high-energy Xe atoms off liquid squalane, and the results are compared with those of molecular-beam scattering. experiments. A crude model for squalane is adopted, describing the hydrocarbon chain molecule as a sphere, and ignoring the role of internal modes. Good overall agreement is found between the results of the simulations and experiment, both for angular distributions and for trends in energy I transfer properties. In particular, excellent agreement is obtained for the dependence of the energy transfer on the deflection angle for in-plane scattering. Theory predicts less trapping events than found experimentally, probably due to the crude model adopted for the squalane molecules. The partial success of the model in predicting some properties and not others is discussed. The other main conclusions of the study are (1) The instantaneous local structure of the liquid surface is highly corrugated, giving rise to a broad annular distribution and to extensive out-of-plane scattering. (2) High-energy atoms undergo both a trapping desorption and also direct inelastic scattering, the latter. yielding information on liquid structure, (3) The angular distribution of atoms at a selected final velocity is sensitive to the local structure and dynamics of the surface. (4) The direct scattering can be conveniently interpreted in terms of contributions from single, double, and multiple collision events, these being roughly equal in relative weight. Forward scattering at grazing angle is dominated by single collisions, while double and multiple collisions have higher contribution at other directions. The double collision contribution in particular contains structural information. (5) There is a substantial yield per collision for sputtering of the squalane-like soft spheres. These results provide insight into the dynamics of gas-liquid collisions, and indicate the usefulness of beam scattering asa tool for studying liquid structure and dynamics.},
	issn = {0021-9606},
	doi = {10.1063/1.466788},
	author = {Lipkin, N. and Gerber, R. B. and Moiseyev, N. and Nathanson, G. M.}
}
@article { ISI:A1994PA26900935,
	title = {DYNAMICS OF P-TYPE ORBITALS OF IMPURITIES IN RARE-GAS SOLIDS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {208},
	year = {1994},
	month = {AUG 21},
	pages = {325-PHYS},
	issn = {0065-7727},
	author = {Krylov, A. I. and Gerber, R. B.}
}
@article { ISI:A1994NA91800033,
	title = {A PERTURBED-MEAN-FIELD APPROACH TO THE DECAY-RATES OF EXCITED VIBRATIONAL-STATES IS EXTENDED SYSTEMS - AN APPLICATION TO I-2(NE)(N)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {100},
	year = {1994},
	month = {MAR 15},
	pages = {4355-4366},
	abstract = {A method for calculating decay rates of vibrational modes in large polyatomic systems is proposed and tested. The high frequency excited vibration is treated quantum mechanically, and the soft modes are described classically. The initial state is described by the hybrid quantum/classical self-consistent-field (SCF) approximation. The formalism is based-on a golden-rule expression. The driving potential is the difference between the full Hamiltonian and the mean field Hamiltonian (SCF) causing the decay of the initial state to final mixed quantum/classical ;SCF states. These states are calculated using an extension of the usual static mean-field techniques to systems with mixed quantum and classical degrees of freedom. The formalism for obtaining the mean-field states and calculating the decay rates is presented, and the method is applied to a diatomic molecule treated quantum mechanically, embedded in a 1D model for a. rare gas cluster treated classically. The dependence of the eigenenergies of the quantum and the decay rates with temperature is studied. The influence on the system size is also presented and compared with the prediction of the isolated binary collision model. The effect of a change in the linear density of the cluster on the eigenenergies of the vibrational mode is presented.},
	issn = {0021-9606},
	doi = {10.1063/1.466318},
	author = {Roitberg, A. E. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1994NA91800020,
	title = {PHOTODISSOCIATION OF ICN IN SOLID AND IN LIQUID AR - DYNAMICS OF THE CAGE EFFECT AND OF EXCITED-STATE ISOMERIZATION},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {100},
	year = {1994},
	month = {MAR 15},
	pages = {4242-4252},
	abstract = {Photodissociation of ICN by W excitation in solid and liquid Ar is studied by molecular dynamics simulations. The focus is on the differences between the cage effects on the CN photoproduct in the two phases, and on the excited state isomerization ICN* {\textendash}> INC* dynamics in the solid matrix. Nonadiabatic transitions are neglected in this first study. The main results are: (1) No cage exit of the CN product is found in solid Ar, even in simulations at temperatures close to melting and for large excess energies. The result is in accord with recent experiments by Fraenkel and Haas. This should be contrasted with the large cage-exit probabilities found in many systems for atomic photofragments. The result is interpreted in terms of geometric and energy transfer considerations. It is predicted that complete caging of diatomic and larger photofragments will be typically the case for photodissociation in rare-gas matrices. (2) Almost 100\% cage-exit probability for the CN product is found for ICN photolysis on the (II1)-I-1 potential surface in liquid Ar. On the other hand, photolysis on (II0+)-I-3 potential surface does not lead to cage exit on a time scale of 15 ps. The large differences between the reaction in the solid and in the liquid, and between the behavior of the process on the (II0+)-I-3 and the (II1)-I-1 potentials, respectively in the liquid, are interpreted. (3) CN rotational dynamics and subsequent relaxation leads to isomerization int he excited electronic states. On the (II0+)-I-3 potential surface one finds after t greater than or similar to 0.5 ps roughly equal amounts of the ICN and INC isomers. On the (II1)-I-1 surfaces only INC is found after t greater than or similar to 3.5 ps. This is explained in terms of the barriers for CN rotation in the two excited states, and in terms of time scales for rotational relaxation. The results throw light on the differences between cage effects for photochemical reactions in solid and in liquid solution, and on cage-induced isomerization dynamics in solid matrices.},
	issn = {0021-9606},
	doi = {10.1063/1.466306},
	author = {Krylov, A. I. and Gerber, R. B.}
}
@article { ISI:A1994NE87800044,
	title = {PHOTOLYSIS OF HCL IN THE AR2-HCL AND AR-HCL CLUSTERS - THE CLUSTER-SIZE EFFECT},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {98},
	year = {1994},
	month = {MAR 31},
	pages = {3518-3526},
	abstract = {The photodissociation dynamics of HCl in the clusters Ar2-HCl and Ar-HCl is studied in order to explore the cluster size effect. A quasi classical trajectory approach is employ to simulate the photofragmentation dynamics. interesting manifestations of the cage effect are found in the light and the heavy atom kinetic energy distributions, with important differences between the two clusters. The Ar and Cl distributions provide separate information on dynamical events which cannot be resolved in the hydrogen distribution. Only two different excitation wavelengths are used in the simulations. The cage effect is found to be strongly dependent on the wavelength employed to excite the HCl molecule. This is so to the extent that the trend of an increasing cage effect with the cluster size is reversed for the smaller wavelength. New types of resonance behavior are observed for the hydrogen motion in Ar2-HCl compared with the Ar-HCl cluster. An interesting difference between Ar-HCl and Ar2-HCl is that, in the latter case, Ar2 can form as product of the photodissociation, with a high yield for the two wavelengths. The dynamics of the process and the implications of the results are discussed.},
	issn = {0022-3654},
	doi = {10.1021/j100064a039},
	author = {Garciavela, A. and Gerber, R. B. and Buck, U.}
}
@article { ISI:A1994NY00200023,
	title = {A QUANTITATIVE APPROXIMATION FOR THE QUANTUM DYNAMICS OF HYDROGEN-TRANSFER - TRANSITION-STATE DYNAMICS AND DECAY IN CLHCL-},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {101},
	year = {1994},
	month = {AUG 1},
	pages = {1975-1987},
	abstract = {A general method for studying transition state spectroscopy and dynamics in hydrogen atom transfer reactions is presented. This approach is based on the time-dependent self-consistent field (TDSCF) approximation and is applied to a study of the CIHCl- photodetachment experiments of Metz et al. [Metz et al., J. Chem. Phys. 88, 1463 (1988)]. Comparison of results of exact time-dependent and TDSCF calculations are made for collinear and three-dimensional (J=0) approximations for the quantum dynamics. When ClHCl is constrained to be collinear, the TDSCF calculation overcorrelates the motions in the R atom displacement and ClCl extension coordinates. This results in relatively poor agreement with the exact result for many properties of the wavefunction. in contrast, when the system is propagated in the three vibrational coordinates of the system, the transition state dynamics are effectively overmuch more rapidly. Consequently, the TDSCF approximation yields results of very good quantitative accuracy over the time required for most of the wave function to decay off of the transition state. Comparison is also made between the wave function that results from the exact propagation and from TDSCF when the wave function in the ClCl stretch coordinate is approximated by a Gaussian wave packet. Here the magnitude of the overlap between the two TDSCF wave functions in the H atom coordinates, for quantum and semiclassical propagations of the wave function in the ClCl distance Coordinate, is greater than 0.98 over the time of the propagations. These TDSCF calculations are repeated fbi a wave function that is approximated by a product of a two-dimensional wave function in the hydrogen atom coordinates and a one-dimensional wave function in the ClCl extension coordinate and even better quantitative agreement with the exact propagation is achieved. The success of this method for studying ClHCl gives us confidence that TDSCF will provide a general powerful tool for studies of hydrogen and proton transfer reactions in large systems.},
	issn = {0021-9606},
	doi = {10.1063/1.467707},
	author = {McCoy, A. B. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1994NY00200087,
	title = {QUANTUM MONTE-CARLO STUDIES OF SMALL B(H-2)(N) CLUSTERS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {101},
	year = {1994},
	month = {AUG 1},
	pages = {2577-2591},
	abstract = {The structure and stability of clusters of a boron atom with one to eight H-2 molecules is investigated. For the simplest BH2 clusters, the lowest ab initio adiabatic potentials for o-H-2 and p-H-2 interacting with a boron atom are used. For the larger clusters (n=2-8), the p-Hz is treated as a sphere, and the total potential is taken to be the sum of pairwise additive B-H-2 and H-2-H-2 interactions which include, in the former case, an anisotropy due to the orientation of the unpaired B 2p electron. This electronic interaction is considerably more attractive when H-2 approaches the B atom in a plane perpendicular to the orientation of the 2p orbital. The local and global minima on these potential surfaces were located and diffusion quantum Monte Carlo simulations were used to determine the energies and properties of the ground state wave functions for these B-(H-2)(n) clusters. For the B(H-2) cluster, a comparison is made with the results of variational calculations.},
	issn = {0021-9606},
	doi = {10.1063/1.468432},
	author = {Vegiri, A. and Alexander, M. H. and Gregurick, S. and McCoy, A. B. and Gerber, R. B.}
}
@article { ISI:A1994NE85100046,
	title = {REACTIVE COLLISIONS AS A SIGNATURE FOR MELTINGLIKE TRANSITIONS IN CLUSTERS},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {72},
	year = {1994},
	month = {APR 11},
	pages = {2490-2493},
	abstract = {The formation of HCl molecules in collisions of H atoms with Cl(Ar)12 Clusters is studied by classical trajectory calculations as a function of the cluster temperature. At sufficiently low impact energy (E = 10 kJ/mol) a pronounced threshold effect with temperature is observed: In the solidlike regime of the cluster (T less-than-or-equal-to 40 K) there is strong screening of the Cl atom by the icosahedral Ar solvation shell preventing H+Cl association. In the liquidlike phase of the aggregate (T almost-equal-to 45 K) a sharp onset of reactivity is found with a reactive cross section of 11.4 x 10(-20) m2.},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.72.2490},
	author = {Schmidt, B. and Gerber, R. B.}
}
@article { ISI:A1994NT52100037,
	title = {SOLVATION EFFECTS ON ASSOCIATION REACTIONS IN MICROCLUSTERS - CLASSICAL TRAJECTORY STUDY OF H+CL(AR)(N)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {101},
	year = {1994},
	month = {JUL 1},
	pages = {343-355},
	abstract = {The role of solvent effects in association reactions is studied in atom-cluster collisions. Classical trajectory studies of the systems H+Cl(Ar)(n) (n = 1,12) are used to investigate the influence of size, structure, and internal energy of the {\textquoteleft}{\textquoteright}microsolvation{\textquoteright}{\textquoteright} on the H+Cl association reaction. The following effects of solvating the chlorine in an Ar, cluster are found. (1) In the H+ClAr system there is a large {\textquoteleft}{\textquoteright}third body{\textquoteright}{\textquoteright} effect. The single solvent atom stabilizes the newly formed HCl molecule by removing some of its excess energy. The cross section found at low energies is a substantial fraction of the gas-kinetic cross section. The molecule is produced in highly excited vibrational-rotational states. (2) Some production of long-lived HCl...Ar complexes, with lifetimes of 1 ps and larger, is found for the H+ClAr collisions. Weak coupling stemming from the geometry of the cluster is the cause for long life times. These resonance states decay into HCl+Ar. (3) At low collision energy (E = 10 kJ/mol) for H+Cl(Ar)(12), the H+Cl association shows a sharp threshold effect with cluster temperature. For temperatures T greater than or equal to 45 K the cluster is liquidlike, and the reaction probability is high. For T less than or equal to 40 K the cluster is solidlike, and there is no reactivity. This suggests the potential use of reactions as a signature for the meltinglike transition in clusters. (4) At high collision energies (E = 100 kJ/mol) H atoms can penetrate also the solidlike Cl(Ar)(12) cluster. At this energy, the solid-liquid phase change is found not to increase the reaction probability.},
	issn = {0021-9606},
	doi = {10.1063/1.468141},
	author = {Schmidt, B. and Gerber, R. B.}
}
@article { ISI:A1994PA26900859,
	title = {SPATIAL AND TEMPORAL DECAY OF LOCALIZED-ELECTRONS AND ENERGY TRAPPING IN ANHARMONIC CHAINS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {208},
	year = {1994},
	month = {AUG 21},
	pages = {247-PHYS},
	issn = {0065-7727},
	author = {Vekhter, B. G. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1994PU85600010,
	title = {ADIABATIC APPROXIMATION AND NONADIABATIC EFFECTS FOR OPEN-SHELL ATOMS IN AN INERT SOLVENT - F-ATOMS IN SOLID KR},
	journal = {CHEMICAL PHYSICS},
	volume = {189},
	year = {1994},
	month = {DEC 1},
	pages = {261-272},
	abstract = {The dynamics of P-state F atoms in solid Kr is studied by molecular dynamics simulations in two frameworks: (i) The adiabatic approximation, in which nuclear motion is confined to the lowest adiabatic potential surface of the system; (ii) A method that treats semiclassically non-adiabatic transitions between electronic states in the course of the dynamics. The simulations deal with the spectroscopy of the F atom at different lattice sites, and with orbital reorientation dynamics due to the coupling with lattice vibrations. Also explored is migration of the F atom, following the preparation of an exciplex Kr2+F- which dissociates radiatively in the lattice. Some of the main findings are: (1) p-orbital reorientation dynamics on very short timescales (t less than or similar to 20 fs) is dominated by non-adiabatic mechanisms. Adiabatically, reorientation effects have timescales of the order of 0.25 ps or longer. (2) Lattice vibrations of particular symmetry types are particularly efficient in inducing p-orbital reorientation. (D) Dissociation of a Kr2+F- exciplex can result in migration of the F atom into several lattice sites. The F atom spectroscopy for the different sites is different, and can be experimentally distinguished. (4) The migration probabilities of the F atom calculated adiabatically are much greater than the non-adiabatic ones. The results shed light on the coupling between electron orbital and nuclear dynamics for P-state atoms in solids.},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(94)00322-X},
	author = {Krylov, A. I. and Gerber, R. B. and Apkarian, V. A.}
}
@article { ISI:A1994PA26900678,
	title = {OPEN-SHELL ATOMS IN SOLIDS - COUPLED DYNAMICS OF ELECTRONIC AND NUCLEAR MOTIONS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {208},
	year = {1994},
	month = {AUG 21},
	pages = {66-PHYS},
	issn = {0065-7727},
	author = {Gerber, R. B. and Krylov, A. I.}
}
@article { ISI:A1994QA64300010,
	title = {REORIENTATION DYNAMICS OF ELECTRONIC ORBITALS IN CONDENSED PHASES - SIMULATIONS OF F(P-2) ATOMS IN SOLID KR},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {231},
	year = {1994},
	month = {DEC 30},
	pages = {395-400},
	abstract = {Transitions induced by lattice motions between different electronic states of an F(P-2) atom in solid Kr are studied by molecular dynamics simulations. Hopping between potential surfaces is used in modelling the electronic transitions. Calculations for an initially prepared p-orbital orientation, with the lattice at T=25 K, show (1) the decay of orbital orientation at short times (t less than or equal to 40 fs) is well described by a model of random, uncorrelated surface hopping events; (2) the probability of orbital reorientation events is highly correlated with lattice cage distortions of a particular symmetry type, and weakly correlated with cage radial breathing motions; (3) the rate of electronic transitions is nearly constant in time at thermal conditions.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(94)01293-8},
	author = {Krylov, A. I. and Gerber, R. B.}
}
@article { ISI:A1994PQ55100014,
	title = {SURVIVAL OF WEAKLY-BOUND QUANTUM CLUSTERS IN COLLISIONS WITH ATOMS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {229},
	year = {1994},
	month = {NOV 11},
	pages = {650-656},
	abstract = {Collisions of highly anharmonic, weakly bound quantum clusters with atoms and molecules were studied by time-dependent calculations. Collinear collision models were assumed, and systems studied included (H2)2, (D2)2, B-H2, (H2)3, (D2)3 in encounters with Li atoms or H2 molecules. Substantial survival probabilities of the clusters were found, even for collision energies which exceed the cluster binding energy by orders of magnitude. The results are interpreted in terms of the vibrational wave-function of the target cluster, which gives a relatively low weight for the configurations most favorable for collision induced dissociation.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(94)01119-2},
	author = {Li, Z. M. and Gerber, R. B.}
}
@article { ISI:A1993KP93800045,
	title = {EFFECT OF A SINGLE SOLVENT ATOM ON BIMOLECULAR REACTIONS - COLLISIONS OF O(P-3) WITH HYDROCARBON ARGON CLUSTERS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {98},
	year = {1993},
	month = {FEB 15},
	pages = {2941-2946},
	abstract = {The reaction between an O(3P) atom and a hydrocarbon molecule weakly bound to an argon atom was studied by classical trajectory simulations. The results are compared to those obtained for the reaction of a free hydrocarbon. A simplistic model system was constructed in which the hydrocarbon was represented as a pseudodiatomic molecule. Although simple, the model reproduced correctly the internal energy distribution in the OH produced in the reaction of the free species. It was found that the OH, produced from the reaction of the van der Waals complex, emerges with less internal energy and less translational energy than the OH from the monomeric process. In the case of the complexed reagents, the collision complex lifetime is longer and the oxygen explores portions of the potential energy surface that are not available in the monomeric reaction.},
	issn = {0021-9606},
	doi = {10.1063/1.464122},
	author = {Hurwitz, Y. and Rudich, Y. and Naaman, R. and Gerber, R. B.}
}
@article { ISI:A1993KF40600038,
	title = {EFFECT OF PRESSURE ON MOLECULAR PHOTODISSOCIATION IN MATRICES - MOLECULAR-DYNAMICS SIMULATIONS OF CL2 IN XE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {98},
	year = {1993},
	month = {JAN 1},
	pages = {331-335},
	abstract = {A theoretical study is presented on the photodissociation dynamics of Cl2 in crystalline xenon at 100 K, and within a range of pressure between 0 and 100 kbar. Temperature/pressure ensemble molecular dynamics simulations were carried out. The potentials used were accurate enough to reproduce the experimental equation of state of solid xenon. The results show that the photodissociation quantum yield varies strongly with pressure, falling from 30\% at zero pressure, to 2\% at 12.5 kbar, and 0\% at higher pressures. These yields are in good agreement with experimental measurements. This behavior is found to be due to the strong effect of pressure on the librational (rotational) amplitudes of the Cl2 molecule and to the sharp dependence of the photodissociation yield on the molecular orientation in the reagent cage.},
	issn = {0021-9606},
	doi = {10.1063/1.465092},
	author = {Alimi, R. and Apkarian, V. A. and Gerber, R. B.}
}
@article { ISI:A1993LD75900036,
	title = {EVIDENCE FOR A CAGE EFFECT IN THE UV PHOTOLYSIS OF HBR IN AR-HBR - THEORETICAL AND EXPERIMENTAL RESULTS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {207},
	year = {1993},
	month = {MAY 28},
	pages = {504-509},
	abstract = {Evidence for a cage effect in the 193 nm photodissociation of HBr in the Ar-HBr cluster is found. This effect manifests itself as a tail extending toward lower energies in the hydrogen photofragment kinetic energy distribution (KED). This is a consequence of energy transfer in collisions between the light and the heavy atoms. There is good agreement between the experimental and theoretical KEDs.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(93)89037-I},
	author = {Segall, J. and Wen, Y. and Singer, R. and Wittig, C. and Garciavela, A. and Gerber, R. B.}
}
@article { ISI:A1993KF40600048,
	title = {HYBRID QUANTUM SEMICLASSICAL WAVE PACKET METHOD FOR MOLECULAR-DYNAMICS - APPLICATION TO PHOTOLYSIS OF AR . . . HCI},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {98},
	year = {1993},
	month = {JAN 1},
	pages = {427-436},
	abstract = {A hybrid quantum/semiclassical method is proposed and applied to study realistically the dynamics of the three-fragment photodissociation process Ar ... HCl + hv {\textendash}> Ar + H + Cl. In the method the hydrogen motion is treated by exact quantum mechanics, while the heavy atoms are described by semiclassical Gaussian wave packets. This treatment is expected to reproduce the main quantum features of the dynamics. Part of the wave packet is found to describe resonance events in which the light particle is temporarily trapped inside the Ar ... Cl cage and oscillates periodically between the heavy atoms before it dissociates. Interference between frequency components of the H wave function that populate different resonance levels give rise to interesting quantum effects. Such effects appear in the angular distribution of the hydrogen fragment, which shows some diffraction oscillations, and scattering into classically forbidden regions. Quantum interferences between the resonances are also the cause of a pronounced structure of peaks in the H photofragment kinetic energy distribution (KED). Time-correlation functions of the wave functions involved are computed, and the implications for the absorption spectrum and its relation to the KED of the H atom are discussed. The results demonstrate the power and applicability of quantum/semiclassical time-dependent self-consistent-field (TDSCF) as a tool for studying the dynamics and spectroscopy of realistic molecular systems.},
	issn = {0021-9606},
	author = {Garciavela, A. and Gerber, R. B.}
}
@article { ISI:A1993LJ30800076,
	title = {MOLECULE-CORRUGATED SURFACE COLLISIONS - CONVERGED CLOSE-COUPLING WAVE-PACKET AND QUASI-CLASSICAL TRAJECTORY CALCULATIONS FOR N2 SCATTERING FROM CORRUGATED LATTICES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {99},
	year = {1993},
	month = {JUL 1},
	pages = {704-720},
	abstract = {The close coupling wave packet (CCWP) and quasiclassical trajectory methods are used to study rotationally inelastic scattering of N2 from static, corrugated surfaces. The collision energy in these calculations ranges from 10 to 100 meV; 18 711 quantum states are included in the highest energy calculations to ensure convergence. The scattered molecules are analyzed with respect to the polarization of the final angular momentum vector and the amount of energy transferred into rotational motion and translational motion parallel to the surface. Comparisons of quantum and quasiclassical results show that quantum effects are important even with the relatively large mass of N2 and the high scattering energies used and can be seen even after summing over many final quantum states. A test of a factorization relation derived from the coordinate-representation sudden (CRS) approximation gives qualitative agreement with the exact quantum results.},
	issn = {0021-9606},
	doi = {10.1063/1.465743},
	author = {Bowen, H. F. and Kouri, D. J. and Mowrey, R. C. and Yinnon, A. T. and Gerber, R. B.}
}
@article { ISI:A1993KK99200004,
	title = {QUANTUM RESONANCES AND INTERFERENCE EFFECTS IN THE UV PHOTODISSOCIATION OF AR-HCL},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {202},
	year = {1993},
	month = {FEB 5},
	pages = {473-478},
	abstract = {A hybrid quantum/semiclassical simulation method is applied to the photodissociation dynamics of HCI in the Ar-HCI cluster. The method treats the hydrogen quantum mechanically, and the heavy atoms by semiclassical wavepackets. The dynamics of the H atoms if found to show resonances where the H atom rattles between the Ar and Cl atoms before leaving. Particularly interesting is the kinetic energy distribution of the H atom which shows a structure of pronounced peaks, associated with the resonance levels, while the absorption spectrum is structureless. The dynamics of the process is discussed.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(93)90033-W},
	author = {Garciavela, A. and Gerber, R. B. and Imre, D. G. and Valentini, J. J.}
}
@article { ISI:A1993KV70300015,
	title = {VIBRATIONAL-STATES OF ARCO2 - ANALYSIS OF AN INTERNAL DYNAMIC TRANSITION USING SELF-CONSISTENT FIELD TECHNIQUES},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {97},
	year = {1993},
	month = {APR 1},
	pages = {3151-3156},
	abstract = {The van der Waals cluster molecule ArCO2 is studied computationally by using the vibrational self-consistent field (SCF) approximation, with an approximate but reasonable potential function. Calculations are carried out both for the full six-dimensional motion and for a reduced two-dimensional problem in which the CO2 is held rigid. An interesting dynamical transition is found in the motion of the Ar atom. Its equilibrium geometry is a symmetric T-shape, and for low excitations both the radial and the angular motions in the CO2 plane resemble the states of anharmonic oscillators (smaller intervals with higher excitations). Above the sixth state of the bend in the angle theta, however, the bend spectrum changes to that of a rigid rotor, with spacings of 2Bn(theta) for quantum number n(theta). The one-dimensional effective SCF potentials along the theta coordinate and plots of the wave function both show a dynamical transition, in which, above n(theta) = 6, the motion of the Ar in the CO2 plane is essentially that of a rigid rotor in the theta coordinate. Calculations of the principal moments of inertia support this interpretation.},
	issn = {0022-3654},
	doi = {10.1021/j100115a015},
	author = {Horn, T. R. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1993MH74400065,
	title = {DYNAMIC MEAN-FIELD MODELS WITH CORRELATED MODES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {99},
	year = {1993},
	month = {NOV 15},
	pages = {7916-7925},
	abstract = {We discuss a generalized dynamic mean-field method combining the advantages of explicit pair correlations and of configuration interaction. The approximate dynamical method, which we call time-dependent self-consistent-field configuration interaction (TDSCF2-CI), is constructed by including N(N-1)/2 TDSCF2 configurations. In each configuration a given pair of N coupled modes is directly (not in the mean-field approach) correlated; the N(N-1)/2 configurations include all such choices of pairs. As such, it has both the usual advantages of TDSCF and improvements due to some inclusion of correlations (exact results for any two-mode problem, improved descriptions of dynamical corrections, and greater accuracy). A three-mode model Hamiltonian is analyzed using five approximate treatments, i.e., the usual TDSCF, the three TDSCF2 forms, and the TDSCF2-CI one. The quantities for comparison with the exact results include the decay P(t) of the initial state, the time dependencies of the energies e (i) of individual modes, and the overlap S (t) of the corresponding approximate wave function with the exact one. We find, indeed, that explicit inclusion of pair correlations improves the description of the quantum dynamics of the system.},
	issn = {0021-9606},
	doi = {10.1063/1.465669},
	author = {Vekhter, B. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1993MK80000013,
	title = {DYNAMICS OF PHOTOINDUCED REACTIONS IN HYDROGEN-BONDED CLUSTERS - CLASSICAL-STUDIES OF THE PHOTODISSOCIATION OF (HCL)2},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {97},
	year = {1993},
	month = {DEC 2},
	pages = {12516-12522},
	abstract = {A theoretical investigation of the photodissociation dynamics of (HCI)2 at 193 nm is presented. Prior to excitation, the cluster is taken to be in its rotation-vibration ground state. A quantal description of this six-dimensional wave function is computed using diffusion quantum Monte Carlo (DQMC). The photodissociation dynamics are simulated by classical trajectories in which the molecule undergoes vertical excitation to an electronic state that is repulsive along one of the HCI stretch coordinates. The initial conditions for these trajectories are sampled according to the Wigner function which was obtained from the DQMC wave function. In a significant fraction of these trajectories, there is a reactive collision in which the H atom interacts with the H{\textquoteright}Cl{\textquoteright} molecule to form HCI{\textquoteright}. Of the remaining collisions, most are nonreactive, but a small number lead to H-2 formation. The trajectories in which an exchange reaction occurs result typically in formation of HCI{\textquoteright} molecules that are rotationally and vibrationally hotter and in H atoms with lower kinetic energies than are found in the nonreactive trajectories. Resonances, in which the H atom undergoes multiple collisions with Cl and H{\textquoteright}Cl{\textquoteright}, are observed in all three classes of trajectories. The above results indicate that this is a rich system for the study of photoinduced chemical reactivity in hydrogen-bonded clusters.},
	issn = {0022-3654},
	doi = {10.1021/j100150a012},
	author = {McCoy, A. B. and Hurwitz, Y. and Gerber, R. B.}
}
@article { ISI:A1993LP32200919,
	title = {DYNAMICS OF PROTON-TRANSFER REACTIONS IN WEAKLY BONDED SYSTEMS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {206},
	year = {1993},
	month = {AUG 22},
	pages = {167-PHYS},
	issn = {0065-7727},
	author = {McCoy, A. B. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1993MH74400103,
	title = {HE SCATTERING FROM SUBSTITUTIONALLY DISORDERED MIXED MONOLAYERS - EXPERIMENTAL AND THEORETICAL-STUDIES OF XE+KR ON PT(111)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {99},
	year = {1993},
	month = {NOV 15},
	pages = {8280-8289},
	abstract = {The diffraction of thermal He atoms from mixed Xe + Kr monolayers on Pt(111) was measured, and the results were compared with theoretical studies of these systems. The results shed light on the structural properties of these disordered systems, and on their relation to the He diffraction intensities. Experimentally, the specular (0,0), the (1,0), and the (2,0) Bragg peak intensities were measured for monolayers of different Kr:Xe concentration ratios. The theoretical calculations included Monte Carlo simulations of the mixed disordered monolayers, and quantum calculations in the Sudden approximation of the scattering intensities from the simulated disordered structures. The following main results were obtained: (1) Both experiment and the Monte Carlo simulations suggest that the mixed Xe + Kr monolayers are periodic for all Xe:Kr concentration ratios, the lattice constant varies linearly with the Xe:Kr ratio. The domain size of the 2D crystals, from experiment and theory, is found to be larger than 100 angstrom. (2) The Monte Carlo simulations suggest that the Xe + Kr monolayers form an almost ideal substitutionally disordered lattice. (3) Using a semiempirical Debye-Waller factor, reasonable agreement is found between the theoretical and the measured diffraction intensities, thus supporting the calculated structural model for the disordered surface. (4) The theoretical scattering calculations show that in addition to the diffraction peaks, there are also intensity maxima at non-Bragg positions. These are entirely due to the lattice disorder, and are identified as a recently found new type of Rainbow effect that can furnish important information on disordered surfaces. The results demonstrate the power of He scattering as a tool for exploring substitutionally disordered surfaces.},
	issn = {0021-9606},
	doi = {10.1063/1.465653},
	author = {Yanuka, M. and Yinnon, A. T. and Gerber, R. B. and Zeppenfeld, P. and Kern, K. and Becher, U. and Comsa, G.}
}
@article { ISI:A1993LP32200956,
	title = {MODE-MODE CORRELATION IN DYNAMIC MEAN-FIELD MODELS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {206},
	year = {1993},
	month = {AUG 22},
	pages = {204-PHYS},
	issn = {0065-7727},
	author = {Vekhter, B. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1993LQ98700032,
	title = {RESONANCES IN THE PHOTOLYSIS OF HCL IN AR-HCL - IMAGING OF A RESONANCE WAVE-FUNCTION IN THE PHOTOFRAGMENT ANGULAR-DISTRIBUTION},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {71},
	year = {1993},
	month = {AUG 9},
	pages = {931-934},
	abstract = {The photodissociation of HCl in the Ar-HCl cluster is studied theoretically, with the focus on the angular distribution of the H atom photofragments. Excited state resonances, in which the H atom rattles between the heavy atoms, contribute to the process. It is found that for excitation into a resonance state, the measurable angular distribution of H atoms from Ar-HCl clusters oriented in space provides a mapping of the resonance wave function. This predicts the possibility of imaging resonance wave functions in such processes.},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.71.931},
	author = {Garciavela, A. and Gerber, R. B. and Imre, D. G. and Valentini, J. J.}
}
@article { ISI:A1993MJ90200030,
	title = {TREATMENT OF ZERO-POINT MOTIONS IN CLUSTER DYNAMICS - SEMICLASSICAL TIME-DEPENDENT SELF-CONSISTENT-FIELD SIMULATION OF (NE)N},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {99},
	year = {1993},
	month = {DEC 1},
	pages = {8637-8643},
	abstract = {A semiclassical time-dependent self-consistent-field (TDSCF) method is developed for dealing with the difficulties caused by the nonpreservation of zero-point energy in classical molecular dynamics simulation. The method is applied to a collinear model of a (Ne)12 cluster at very low temperatures. Classically, this system dissociates rapidly due to its zero-point energy. We show that the system remains stable when treated by the new method. The normal mode dynamics of the anharmonic cluster are calculated and discussed. Interesting results are obtained on the lifetimes of single-mode states and energies due to the coupling between the modes. Some of the single-mode states have subpicosecond lifetimes, while others are stable for at least 60 ps. The results illustrate the power of semiclassical TDSCF as a tool for studying the vibrational dynamics of anharmonic cluster at very low temperatures.},
	issn = {0021-9606},
	doi = {10.1063/1.465587},
	author = {Li, Z. M. and Gerber, R. B.}
}
@article { ISI:A1992HZ81900011,
	title = {ATOM SCATTERING STUDIES OF STRUCTURALLY DISORDERED SURFACES},
	journal = {SURFACE SCIENCE},
	volume = {272},
	year = {1992},
	note = {INTERNATIONAL CONF ON MOLECULAR-SURFACE INTERACTIONS, JULICH, GERMANY, OCT 14-15, 1991},
	month = {JUN 8},
	pages = {81-93},
	abstract = {Molecular beam scattering experiments have emerged in recent years as an important tool for investigating structural disorder on surfaces. This paper gives a brief overview of the developing theory of scattering from disordered surfaces, which is essential for the interpretation of such experiments, and presents new results on this topic. A brief discussion is given of the methods developed for calculating atom scattering from disordered. systems (e.g. time-dependent quantum wavepackets; distorted-wave approximation; sudden approximation) and of simulations of disordered surface structures (by Monte Carlo or molecular dynamics). The paper focuses, however, on features of the scattering intensities and their relation to disordered surface structures. The main topics include: (1) The concept of cross section for He scattering by an isolated defect on a surface, and its application to the study of interactions between defects. Comsa and his coworkers developed this into a most powerful tool for studying surface defects and defect interactions. We examine the assumptions involved, and the information contained in the measured cross section on defect shape and geometry, and on He/defect potentials. (2) Angular intensity distribution for He scattering from isolated defects; defect rainbow and Fraunhofer effects. (3) He scattering from periodic, substitutionally disordered surfaces. New results are presented on He scattering from mixed Xe + Kr monolayers on Pt(111), comparing theory with the experiments of Comsa et al. The results indicate that these monolayers are indeed periodic and (almost) perfectly substitutionally disordered for all Xe:Kr ratios. Rainbow intensity features due to the substitutional disorder are calculated and analyzed. (4) He scattering from amorphous mixed monolayers, with application to Xe + Ar mixtures on Pt (111). (5) Atom scattering from liquid surfaces, e.g. structure and dynamics of liquid Hg probed by Ar scattering. The paper concludes by emphasizing some of the outstanding open problems in the field.},
	issn = {0039-6028},
	doi = {10.1016/0039-6028(92)91424-A},
	author = {Gerber, R. B. and Yinnon, A. T. and Yanuka, M. and Chase, D.}
}
@article { ISI:A1992JG11500042,
	title = {DELAYED AND DIRECT CAGE EXIT IN PHOTODISSOCIATION OF CL2 IN SOLID AR},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {69},
	year = {1992},
	month = {AUG 3},
	pages = {856-859},
	abstract = {The yield for photodissociation of Cl2 in solid Ar was measured experimentally as a function of photon energy and studied by molecular dynamics simulations. The results show that separation of the Cl fragments at low energies occurs by delayed exit (t greater than or similar to 3 ps) from the surrounding cage of Ar atoms. Above a photon threshold energy of greater than or similar to 9.0 eV, there is a switchover to direct cage exit, in which the Cl impulsively knocks a cage atom out of its way. The results are a first demonstration of delayed cage exit and of changeover from delayed to direct exit in solid-state photolysis.},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.69.856},
	author = {Alimi, R. and Gerber, R. B. and McCaffrey, J. G. and Kunz, H. and Schwentner, N.}
}
@article { ISI:A1992HK16202105,
	title = {MOLECULAR PHOTODISSOCIATION IN SOLIDS - INTERACTIONS, DYNAMICS AND SPECTROSCOPY},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {203},
	year = {1992},
	month = {APR 5},
	pages = {9-PHYS},
	issn = {0065-7727},
	author = {Gerber, R. B. and Alimi, R.}
}
@article { ISI:A1992HC61000041,
	title = {A REMEDY FOR ZERO-POINT ENERGY PROBLEMS IN CLASSICAL TRAJECTORIES - A COMBINED SEMICLASSICAL CLASSICAL MOLECULAR-DYNAMICS ALGORITHM},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {96},
	year = {1992},
	month = {FEB 1},
	pages = {2034-2038},
	abstract = {A new method is proposed for dealing with difficulties in molecular dynamics (MD) simulations caused by nonpreservation of zero-point energies (ZPE) in classical dynamics. Specifically addressed is a difficulty, for molecules held in weakly bound clusters, of energy flow from the initial ZPE of stiff molecular vibrations into soft cluster modes, causing unphysical dissociation or melting of the cluster. The remedy proposed is a classicallike MD algorithm, which treats the stiff modes by semiclassical Gaussian wave packets and the soft modes by classical dynamics, using the time-dependent self-consistent field (TDSCF) approach to couple the classical and the semiclassical modes. The resulting algorithm is very similar in form to classical MD, is computationally simple, stable, and appears free of unphysical effects. The method is illustrated by test applications to models of the clusters I2He and (HBr)2 in the ground states, which dissociate at the expense of their ZPE classically, but remain stable in the new method.},
	issn = {0021-9606},
	doi = {10.1063/1.462106},
	author = {Alimi, R. and Garciavela, A. and Gerber, R. B.}
}
@article { ISI:A1992JJ31300911,
	title = {A TREATMENT OF THE ZERO-POINT ENERGY PROBLEM IN A ONE-DIMENSIONAL SOLID BY SEMICLASSICAL GAUSSIAN WAVEPACKET METHODS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {204},
	year = {1992},
	month = {AUG 23},
	pages = {242-PHYS},
	issn = {0065-7727},
	author = {Li, Z. M. and Gerber, R. B.}
}
@article { ISI:A1992JL37200049,
	title = {EFFECTS OF SOLVATION BY A SINGLE ATOM ON PHOTODISSOCIATION - CLASSICAL AND QUANTUM CLASSICAL-STUDIES OF HCL PHOTOLYSIS IN AR...HCL},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {97},
	year = {1992},
	month = {SEP 1},
	pages = {3297-3306},
	abstract = {The photolysis of HCl in the cluster Ar ... HCl is studied theoretically with the objective of elaborating on the effect of a single {\textquoteleft}{\textquoteleft}solvent{\textquoteright}{\textquoteright} atom on the dynamics of chemical bond breaking. The focus is on observable properties, such as the velocity distribution and the angular distribution of the H atom product, on how these properties reflect the {\textquoteleft}{\textquoteleft}solvent{\textquoteright}{\textquoteright} effect, and on the physical mechanisms involved. The main results obtained are the following. (1) There is a high probability for at least a single {\textquoteleft}{\textquoteleft}hard{\textquoteright}{\textquoteright} collision,between the H photofragment and the Ar atom before the H atom leaves the cluster. Multiple collisions between the H and the heavy atoms also occur with significant probability. (2) The final kinetic-energy distribution of the H atom shows a long pronounced tail due to energy transfer in the collisions with the heavy atoms. (3) There are pronounced peaks in the angular distribution of the H atom due to the single and multiple collision events. (4) Comparison of photolysis of Ar ... HCl with that of Ar ... DCl shows a large isotope effect, again due to collisions within the cluster during its fragmentation. The results were mostly obtained from classical trajectory calculations, but also in part from calculations using a hybrid quantum/classical method in which the H atom is treated by quantum wave packets while the heavy atoms are described classically. The quantitative results show some quantum effects, but for most purposes the classical description is sustained. Implications of the results for experimental studies of molecular photodissociation in clusters are discussed.},
	issn = {0021-9606},
	author = {Garciavela, A. and Gerber, R. B. and Valentini, J. J.}
}
@article { ISI:A1992JY56700021,
	title = {MIXED QUANTUM WAVE PACKET CLASSICAL TRAJECTORY TREATMENT OF THE PHOTODISSOCIATION PROCESS ARHCL -] AR+H+CL},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {97},
	year = {1992},
	month = {NOV 15},
	pages = {7242-7250},
	abstract = {The photodissociation of HCl in the cluster Ar...HCl by an extremely short pulse was studied using a hybrid quantum mechanical/classical approach. In this method, the H atom is treated quantum mechanically, the heavy atoms classically, and the time-dependent self-consistent-field (TDSCF) approximation is used to couple the quantum with the classical modes. The results are compared with those of classical trajectory calculations. On the whole, good qualitative agreement is found between the results of the (partly quantum) hybrid method and the pure classical ones. However, quantum interference effects of quantitative significance are found both in the angular and in the kinetic energy distribution of the H atom product. These effects, and resonances that contribute to the process, are analyzed in terms of wave packets obtained for the H atom in the hybrid method. The usefulness and applicability of the hybrid method are discussed in the light of the results.},
	issn = {0021-9606},
	author = {Garciavela, A. and Gerber, R. B. and Imre, D. G.}
}
@article { ISI:A1992JR33800064,
	title = {PHOTODISSOCIATION DYNAMICS OF CH3I ADSORBED ON MGO(100) - THEORY AND EXPERIMENT},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {97},
	year = {1992},
	month = {OCT 1},
	pages = {5168-5176},
	abstract = {Theoretical and experimental results are compared for the 257 nm photolysis of methyl iodide adsorbed on an MgO(100) crystal. Molecular-dynamics calculations treat CH3I as a pseudodiatomic molecule and describe the geometry and the vibrational and librational frequencies of ground State CH3I on the surface of a solid at 125 K. The simulations modeled the photodissociation dynamics of the adsorbed species. The photoexcitation of CH3I at 257 nm is to the 3Q0 state which is, in tum, coupled to the 1Q1 state. The electronic surface coupling allows for two dissociation pathways, producing either ground- or excited-state iodine atoms in concert with ground-state methyl radicals. The I*/I branching ratio and the velocity and angular distributions of both photofragments are predicted by the theory. A comparison is made between these predictions and experimental observation of the I*/I branching ratio, the velocity distribution of the methyl fragment, and the internal state distribution of the methyl. A substantial lowering of the I*/I ratio as compared to data from the gas-phase photodissociation studies is both predicted by theory and seen experimentally. Theoretical simulations attribute this change to efficient trapping of the I* photofragments by the surface. Further comparisons between the theoretical predictions and the experimental data support a model where the molecule is aligned perpendicular to the surface and the escape of iodine atoms from the surface following the photodissociation of adsorbed methyl iodide involves collisions with the surface.},
	issn = {0021-9606},
	doi = {10.1063/1.463815},
	author = {McCarthy, M. I. and Gerber, R. B. and Trentelman, K. A. and Strupp, P. and Fairbrother, D. H. and Stair, P. C. and Weitz, E.}
}
@article { ISI:A1991HY54300014,
	title = {MIXED QUANTUM CLASSICAL MOLECULAR-DYNAMICS SIMULATIONS OF CHEMICAL-REACTIONS IN CLUSTERS AND IN SOLIDS},
	journal = {ISRAEL JOURNAL OF CHEMISTRY},
	volume = {31},
	year = {1991},
	pages = {383-393},
	abstract = {An overview is given of a recent method for dynamical simulations of many-atom systems, which incorporates also important quantum effects. The method treats a few pertinent degrees of freedom (e.g., a light atom) by time-dependent wavepackets and all the other coordinates by classical trajectories. The classical and quantum subsystems are coupled in this approach by a hybrid quantum/classical Time-Dependent Self-Consistent Field (TDSCF) approximation. The properties, validity, range, and limitations of this method are discussed, and numerical tests of its accuracy are presented for simple model systems. The method is illustrated by applications to photodissociation of HI molecules in solid Xe and in Xe clusters of different sizes. The scope of potential applications, open problems, and possible directions of extending the method are discussed.},
	issn = {0021-2148},
	author = {Gerber, R. B. and Alimi, R.}
}
@article { ISI:A1991FA69200012,
	title = {PHOTODISSOCIATION DYNAMICS OF F2 IN SOLID KR - THEORY VERSUS EXPERIMENT},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {66},
	year = {1991},
	month = {MAR 11},
	pages = {1295-1297},
	abstract = {Molecular-dynamics simulations were used to calculate the photodissociation yield of F2 in solid Kr as a function of photon energy at 12 K. The calculations used pairwise interactions including empirical gas-phase F(2P3/2)/Kr potentials. Excellent agreement was found with recent experimental data, showing the quantitative accuracy of molecular-dynamics simulations using pairwise reagent/solvent potentials, in describing a chemical condensed-matter reaction.},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.66.1295},
	author = {Alimi, R. and Gerber, R. B. and Apkarian, V. A.}
}
@article { ISI:A1991GR25400017,
	title = {DYNAMICS OF MOLECULAR PHOTODISSOCIATION IN CLUSTERS - A STUDY OF AR-HCL},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {186},
	year = {1991},
	month = {NOV 8},
	pages = {223-228},
	abstract = {The photodissociation of HCl in the Ar-HCl cluster has been studied theoretically using a classical trajectory method to explore the effect of a {\textquoteleft}{\textquoteleft}solvent{\textquoteright}{\textquoteright} atom on the process. The calculated kinetic energy and angular distributions of the photofragments show a {\textquoteleft}{\textquoteleft}cage{\textquoteright}{\textquoteright} effect, due to collisions between H and the heavy atoms before H leaves the cluster. Also, significant differences are seen depending on whether a classical or a quasiclassical distribution is used to describe the initial Ar-HCl bending distribution.},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(91)85133-H},
	author = {Garciavela, A. and Gerber, R. B. and Valentini, J. J.}
}
@article { ISI:A1991FG89400524,
	title = {DYNAMICS OF PHOTOCHEMICAL-REACTIONS IN WEAKLY BOUND CLUSTERS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {201},
	year = {1991},
	month = {APR 14},
	pages = {19-PHYS},
	issn = {0065-7727},
	author = {Gerber, R. B.}
}
@article { ISI:A1991FX54800013,
	title = {PROPERTIES OF ATOM SCATTERING FROM PERCOLATION LATTICES - HE SCATTERING FROM SUBSTITUTIONALLY DISORDERED XE+KR MONOLAYERS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {181},
	year = {1991},
	month = {JUL 12},
	pages = {553-557},
	abstract = {He scattering from substitutionally disordered Xe + Kr monolayers is studied theoretically. The angular distribution of the scattered He, and lifetimes of scattering resonances at the surface, are calculated for different Xe:Kr mixing ratios. In addition to Bragg diffraction, new intensity maxima are found. These are interpreted as rainbow effects (disorder rainbows), and may be very useful in characterizing disordered surfaces. Also, trapping resonances are found, which are sharply sensitive to the percolation thresholds for the mixtures. The results show He scattering can be a powerful tool in studying 2D percolation behavior.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(91)80312-L},
	author = {Gerber, R. B. and Yinnon, A. T.}
}
@article { ISI:A1991GH59100012,
	title = {QUANTUM MOLECULAR-DYNAMICS BY A PERTURBATION-CORRECTED TIME-DEPENDENT SELF-CONSISTENT-FIELD METHOD},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {184},
	year = {1991},
	month = {SEP 20},
	pages = {69-75},
	abstract = {A new method is presented for calculating the quantum dynamics of processes in polyatomic systems. The approach uses the time-dependent self-consistent-field (TDSCF) approximation, which treats each mode as moving in a time-dependent mean field. The new method corrects the TDSCF by a perturbation-theoretic algorithm. The method is tested against numerically exact calculations for vibrationally inelastic He + H-2 collisions, and for reactive H + H-2 scattering. Very good agreement was found with the exact results. Major improvement was obtained over (uncorrected) TDSCF. The method is computationally efficient, practically applicable to systems of many degrees of freedom.},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(91)87165-8},
	author = {Gerber, R. B. and Alimi, R.}
}
@article { ISI:A1991FL00100039,
	title = {VIBRATIONAL-STATES AND STRUCTURE OF AR3 - THE ROLE OF 3-BODY FORCES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {94},
	year = {1991},
	month = {MAY 15},
	pages = {6728-6736},
	abstract = {Vibrational energies and eigenfunctions of Ar3, including some pertaining to highly excited states, are computed, and insights into their dynamical and structural properties are obtained. The method used employs the vibrational self-consistent-field (SCF) theory in hyperspherical coordinates as a first approximation. Exact results are obtained by configuration interaction, using the SCF states as an efficient basis. A focal point of the study is the effect of three-body potentials on the vibrational spectrum. Axilrod-Teller and other three-body potentials are used to examine this. It is found that the effect of three-body forces on the spectrum is substantial, and larger than effects due to uncertainties in the presently known two-body Ar-Ar potentials. This suggests that experimental spectroscopy of Ar3 may be used to determine reliable three-body forces among Ar atoms. It is also shown that the three-body double-dipole-quadrupole interaction, while less important than the Axilrod-Teller one, has a significant effect on the vibrational spectrum. Finally, a detailed analysis is made of the Ar-Ar distance distributions in the various states, of the structural distributions of Ar3, and of the properties of the wave functions. We find that the wave functions show well-ordered nodal patterns even for the highly excited large-amplitude states. Thus, these states do not correspond qualitatively to {\textquoteleft}{\textquoteleft}liquid-like{\textquoteright}{\textquoteright} behavior of the cluster.},
	issn = {0021-9606},
	doi = {10.1063/1.460249},
	author = {Horn, T. R. and Gerber, R. B. and Valentini, J. J. and M.A. Ratner}
}
@article { ISI:A1990DG24900001,
	title = {DYNAMICS OF MOLECULAR PROCESSES .B. IN HONOR OF JORTNER,J. AND LEVINE,R.D. ON THEIR BEING AWARDED THE 1988 WOLF PRIZE},
	journal = {ISRAEL JOURNAL OF CHEMISTRY},
	volume = {30},
	year = {1990},
	pages = {1},
	issn = {0021-2148},
	author = {Gerber, R. B. and Nitzan, A.}
}
@article { ISI:A1990CU65800029,
	title = {DYNAMICS OF MOLECULAR REACTIONS IN SOLIDS - PHOTODISSOCIATION OF F2 IN CRYSTALLINE AR},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {92},
	year = {1990},
	month = {MAR 15},
	pages = {3551-3558},
	issn = {0021-9606},
	doi = {10.1063/1.457864},
	author = {Alimi, R. and Gerber, R. B. and Apkarian, V. A.}
}
@article { ISI:A1990DN23400002,
	title = {MOLECULAR-DYNAMICS SIMULATIONS OF THE PHOTODISSOCIATION OF ICI ADSORBED ON A MGO(001) SURFACE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {93},
	year = {1990},
	month = {JUL 15},
	pages = {887-893},
	issn = {0021-9606},
	doi = {10.1063/1.459114},
	author = {McCarthy, M. I. and Gerber, R. B.}
}
@article { ISI:A1990ED88200023,
	title = {QUANTUM EFFECTS IN MOLECULAR REACTION DYNAMICS IN SOLIDS - PHOTODISSOCIATION OF HI IN SOLID XE},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {173},
	year = {1990},
	month = {OCT 12},
	pages = {393-396},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(90)85290-S},
	author = {Gerber, R. B. and Alimi, R.}
}
@article { ISI:A1990DH31400076,
	title = {QUANTUM-THEORY OF THE PHOTODISSOCIATION OF IBR ADSORBED ON AN MGO(001) SURFACE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {92},
	year = {1990},
	month = {JUN 15},
	pages = {7708-7715},
	issn = {0021-9606},
	doi = {10.1063/1.458157},
	author = {McCarthy, M. I. and Gerber, R. B. and Shapiro, M}
}
@article { ISI:A1990DU04300630,
	title = {SINGLE CONFIGURATION AND MULTI CONFIGURATION TIME-DEPENDENT SELF-CONSISTENT FIELD METHODS FOR QUANTUM REACTION DYNAMICS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {200},
	year = {1990},
	month = {AUG 26},
	pages = {12-PHYS},
	issn = {0065-7727},
	author = {M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1990CU42000036,
	title = {SOLVATION EFFECTS ON CHEMICAL-REACTION DYNAMICS IN CLUSTERS - PHOTODISSOCIATION OF HI IN XENHI},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {64},
	year = {1990},
	month = {MAR 19},
	pages = {1453-1456},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.64.1453},
	author = {Alimi, R. and Gerber, R. B.}
}
@article { ISI:A1990EG25100035,
	title = {VALIDITY OF TIME-DEPENDENT SELF-CONSISTENT-FIELD (TDSCF) APPROXIMATIONS FOR UNIMOLECULAR DYNAMICS - A TEST FOR PHOTODISSOCIATION OF THE XE-HI CLUSTER},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {93},
	year = {1990},
	month = {NOV 1},
	pages = {6484-6490},
	issn = {0021-9606},
	doi = {10.1063/1.458965},
	author = {Alimi, R. and Gerber, R. B. and Hammerich, A. D. and Kosloff, R. and M.A. Ratner}
}
@article { ISI:A1989AB50300014,
	title = {ATOM SCATTERING FROM ISOLATED MOLECULAR ADSORBATES ON SURFACES - EFFECTS OF ADSORBATE ORIENTATION},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {158},
	year = {1989},
	month = {JUN 9},
	pages = {250-256},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(89)87330-0},
	author = {Petrella, G. and Yinnon, A. T. and Gerber, R. B.}
}
@article { ISI:A1989CR09200001,
	title = {DYNAMICS OF MOLECULAR PROCESSES .A. IN HONOR OF JORTNER,J. AND LEVINE,R.D. ON THEIR BEING AWARDED THE 1988 WOLF PRIZE},
	journal = {ISRAEL JOURNAL OF CHEMISTRY},
	volume = {29},
	year = {1989},
	pages = {347},
	issn = {0021-2148},
	author = {Gerber, R. B. and Nitzan, A.}
}
@article { ISI:A1989AB50300015,
	title = {ION MIGRATION FOLLOWING CHARGE-TRANSFER REACTIONS IN RARE-GAS SOLIDS - THE ROLE OF HOLE HOPPING},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {158},
	year = {1989},
	month = {JUN 9},
	pages = {257-262},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(89)87331-2},
	author = {Gerber, R. B. and Alimi, R. and Apkarian, V. A.}
}
@article { ISI:A1989AF96300026,
	title = {MOLECULAR-DYNAMICS SIMULATIONS OF REACTIONS IN SOLIDS - PHOTODISSOCIATION OF CL2 IN CRYSTALLINE XE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {91},
	year = {1989},
	month = {AUG 1},
	pages = {1611-1617},
	issn = {0021-9606},
	doi = {10.1063/1.457120},
	author = {Alimi, R. and Brokman, A. and Gerber, R. B.}
}
@article { ISI:A1989T220200021,
	title = {STATIC MEAN-FIELD THEORY FOR MOLECULAR VIBRATIONS - SELF-CONSISTENT CORRELATION CORRECTIONS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {155},
	year = {1989},
	month = {FEB 17},
	pages = {119-126},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(89)87370-1},
	author = {Shen, L. Y. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1989AF96300045,
	title = {VIBRATIONAL-STATES OF VERY FLOPPY CLUSTERS - APPROXIMATE SEPARABILITY AND THE CHOICE OF GOOD CURVILINEAR COORDINATES FOR XEHE2, I2HE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {91},
	year = {1989},
	month = {AUG 1},
	pages = {1813-1823},
	issn = {0021-9606},
	doi = {10.1063/1.457086},
	author = {Horn, T. R. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1988N666400009,
	title = {THE ANHARMONIC STRETCHING BENDING POTENTIAL OF CO2 FROM INVERSION OF SPECTROSCOPIC DATA},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {88},
	year = {1988},
	month = {JUN 1},
	pages = {6757-6767},
	issn = {0021-9606},
	doi = {10.1063/1.454421},
	author = {Romanowski, H. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1988N666400063,
	title = {ATOM SCATTERING FROM ISOLATED ADSORBATES ON SURFACES - RAINBOWS, DIFFRACTION INTERFERENCES, AND TRAPPING RESONANCES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {88},
	year = {1988},
	month = {JUN 1},
	pages = {7209-7220},
	issn = {0021-9606},
	doi = {10.1063/1.454373},
	author = {Yinnon, A. T. and Kosloff, R. and Gerber, R. B.}
}
@article { ISI:A1988M666800037,
	title = {CROSS-SECTIONS FOR HE SCATTERING FROM SURFACE IMPERFECTIONS - VACANCIES AND CO ADSORBATES ON PT(111)},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {88},
	year = {1988},
	month = {MAR 15},
	pages = {3722-3731},
	issn = {0021-9606},
	doi = {10.1063/1.454712},
	author = {Yinnon, A. T. and Kosloff, R. and Gerber, R. B. and Poelsema, B. and Comsa, G.}
}
@article { ISI:A1988N659100024,
	title = {DELTA-MJ TRANSITIONS IN MOLECULAR-SCATTERING FROM ISOLATED ADSORBATES ON SURFACES},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {147},
	year = {1988},
	month = {MAY 27},
	pages = {126-132},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(88)80236-7},
	author = {Gerber, R. B. and Petrella, G.}
}
@article { ISI:A1988R176700015,
	title = {DETERMINATION OF POTENTIAL-ENERGY SURFACES OF LINEAR TRIATOMICS FROM VIBRATION-ROTATION SPECTRA - AN INVERSION METHOD APPLIED TO CO2},
	journal = {COMPUTER PHYSICS COMMUNICATIONS},
	volume = {51},
	year = {1988},
	month = {SEP-OCT},
	pages = {161-171},
	issn = {0010-4655},
	doi = {10.1016/0010-4655(88)90069-0},
	author = {Romanowski, H. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1988N786200021,
	title = {DYNAMICS OF ENERGY-FLOW FROM CH OVERTONE EXCITATIONS - THEORETICAL AND EXPERIMENTAL STUDIES OF CH3C=CH},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {88},
	year = {1988},
	month = {JUN 15},
	pages = {7434-7447},
	issn = {0021-9606},
	doi = {10.1063/1.454307},
	author = {Hofmann, P. and Gerber, R. B. and M.A. Ratner and Baylor, L. C. and Weitz, E.}
}
@article { ISI:A1988N975800025,
	title = {DYNAMICS OF MOLECULAR REACTIONS IN SOLIDS - PHOTODISSOCIATION OF HI IN CRYSTALLINE XE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {89},
	year = {1988},
	month = {JUL 1},
	pages = {174-183},
	issn = {0021-9606},
	doi = {10.1063/1.455501},
	author = {Alimi, R. and Gerber, R. B. and Apkarian, V. A.}
}
@article { ISI:A1988M666800035,
	title = {ENERGIES AND LIFETIMES OF PREDISSOCIATIVE STATES OF VANDERWAALS MOLECULES - SELF-CONSISTENT FIELD CALCULATIONS FOR I2(V)HE, I2(V)NE},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {88},
	year = {1988},
	month = {MAR 15},
	pages = {3709-3714},
	issn = {0021-9606},
	doi = {10.1063/1.453870},
	author = {Schatz, G. C. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1988N701700038,
	title = {MEAN-FIELD MODELS FOR MOLECULAR-STATES AND DYNAMICS - NEW DEVELOPMENTS},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {92},
	year = {1988},
	month = {JUN 2},
	pages = {3252-3260},
	issn = {0022-3654},
	doi = {10.1021/j100322a037},
	author = {Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1988N019000004,
	title = {SELF-CONSISTENT-FIELD METHODS FOR VIBRATIONAL EXCITATIONS IN POLYATOMIC SYSTEMS},
	journal = {ADVANCES IN CHEMICAL PHYSICS},
	volume = {70},
	year = {1988},
	pages = {97-132},
	issn = {0065-2385},
	doi = {10.1002/9780470141199.ch4},
	author = {Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1988P814203246,
	title = {DYNAMICS OF MOLECULAR REACTIONS IN CRYSTALLINE SOLIDS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {196},
	year = {1988},
	month = {SEP 25},
	pages = {131-PHYS},
	issn = {0065-7727},
	author = {Gerber, R. B.}
}
@article { ISI:A1988P814203168,
	title = {EXCITED VIBRATIONS OF VANDERWAALS CLUSTERS - APPROXIMATE SEPARABILITY AND THE CHOICE OF MODES},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {196},
	year = {1988},
	month = {SEP 25},
	pages = {51-PHYS},
	issn = {0065-7727},
	author = {Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1988P814203184,
	title = {OVERTONE SPECTROSCOPY OF PROPYNE AND ITS DEUTERATED AND FLUORINATED ANALOGS - THEORY AND EXPERIMENT},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {196},
	year = {1988},
	month = {SEP 25},
	pages = {67-PHYS},
	issn = {0065-7727},
	author = {Baylor, L. C. and Hoffmann, P. and Gerber, R. B. and M.A. Ratner and Weitz, E.}
}
@article { ISI:A1988Q018800064,
	title = {QUANTUM OSCILLATIONS IN ROTATIONALLY INELASTIC MOLECULE SURFACE SCATTERING - ENERGY-DEPENDENCE OF TRANSITION-PROBABILITIES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {89},
	year = {1988},
	month = {SEP 15},
	pages = {3925-3926},
	issn = {0021-9606},
	doi = {10.1063/1.454870},
	author = {Mowrey, R. C. and Bowen, H. F. and Kouri, D. J. and Yinnon, A. T. and Gerber, R. B.}
}
@article { ISI:A1987F886300064,
	title = {ATOM SCATTERING FROM DISORDERED SURFACES - RANDOMLY CORRUGATED HARD WALLS AND THE SUDDEN APPROXIMATION},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {86},
	year = {1987},
	month = {FEB 1},
	pages = {1616-1623},
	issn = {0021-9606},
	doi = {10.1063/1.452201},
	author = {Dacol, D. K. and Rabitz, H. and Gerber, R. B.}
}
@article { ISI:A1987J808000039,
	title = {EXACT TIME-DEPENDENT QUANTUM-MECHANICAL DISSOCIATION DYNAMICS OF I2HE - COMPARISON OF EXACT TIME-DEPENDENT QUANTUM CALCULATION WITH THE QUANTUM TIME-DEPENDENT SELF-CONSISTENT (TDSCF) APPROXIMATION},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {87},
	year = {1987},
	month = {SEP 1},
	pages = {2760-2765},
	issn = {0021-9606},
	doi = {10.1063/1.453063},
	author = {Bisseling, R. H. and Kosloff, R. and Gerber, R. B. and M.A. Ratner and Gibson, L. and Cerjan, C.}
}
@article { ISI:A1987G184700004,
	title = {MOLECULAR-SCATTERING FROM SURFACES - THEORETICAL METHODS AND RESULTS},
	journal = {CHEMICAL REVIEWS},
	volume = {87},
	year = {1987},
	month = {FEB},
	pages = {29-79},
	issn = {0009-2665},
	doi = {10.1021/cr00077a003},
	author = {Gerber, R. B.}
}
@article { ISI:A1986AYW3700007,
	title = {ATOM SURFACE-POTENTIALS BY INVERSION OF DIFFRACTION DATA - APPLICATION TO HE/MGO(100)},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {123},
	year = {1986},
	month = {JAN 17},
	pages = {268-272},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(86)80070-7},
	author = {Yinnon, A. T. and KOLODNEY, E and Amirav, A. and Gerber, R. B.}
}
@article { ISI:A1986AXT5500008,
	title = {EXCITED VIBRATIONAL-STATES OF POLYATOMIC-MOLECULES - THE SEMICLASSICAL SELF-CONSISTENT FIELD APPROACH},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {90},
	year = {1986},
	month = {JAN 2},
	pages = {20-30},
	issn = {0022-3654},
	doi = {10.1021/j100273a008},
	author = {M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1986C949800027,
	title = {DISSOCIATION DYNAMICS OF MASS-ASYMMETRIC MOLECULES IN IMPACT ON SOLID-SURFACES},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {90},
	year = {1986},
	month = {JUN 19},
	pages = {2917-2922},
	issn = {0022-3654},
	doi = {10.1021/j100404a027},
	author = {Bacic, Z. and Gerber, R. B.}
}
@article { ISI:A1986D956700005,
	title = {DYNAMICS OF DISSOCIATION AND ENERGY-TRANSFER IN MOLECULAR-COLLISIONS WITH SOLID-SURFACES},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {90},
	year = {1986},
	month = {SEP 11},
	pages = {4483-4491},
	issn = {0022-3654},
	doi = {10.1021/j100410a005},
	author = {Gerber, R. B. and Amirav, A.}
}
@article { ISI:A1986C110900058,
	title = {QUANTUM DIFFUSION OF HYDROGEN ON METAL-SURFACES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {84},
	year = {1986},
	month = {MAY 1},
	pages = {5181-5195},
	issn = {0021-9606},
	doi = {10.1063/1.450671},
	author = {Whaley, K. B. and Nitzan, A. and Gerber, R. B.}
}
@article { ISI:A1986E018300036,
	title = {THE SEMICLASSICAL SELF-CONSISTENT-FIELD METHOD FOR POLYATOMIC VIBRATIONS - USE OF HYPERSPHERICAL COORDINATES FOR H2O AND CO2},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {85},
	year = {1986},
	month = {SEP 15},
	pages = {3425-3431},
	issn = {0021-9606},
	doi = {10.1063/1.450964},
	author = {Gibson, L. L. and Roth, R. M. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1986C330800085,
	title = {THE SUDDEN APPROXIMATION FOR SCATTERING FROM NONCRYSTALLINE SURFACES - APPLICATIONS TO MODELS OF ADSORBED IMPURITIES AND TO MIXED OVERLAYERS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {84},
	year = {1986},
	month = {MAY 15},
	pages = {5955-5961},
	issn = {0021-9606},
	doi = {10.1063/1.450780},
	author = {Yinnon, A. T. and Gerber, R. B. and Dacol, D. K. and Rabitz, H.}
}
@article { ISI:A1986F230500001,
	title = {TIME-DEPENDENT WAVEPACKET CALCULATIONS OF MOLECULAR-SCATTERING FROM SURFACES},
	journal = {COMPUTER PHYSICS REPORTS},
	volume = {5},
	year = {1986},
	month = {DEC},
	pages = {59-114},
	issn = {0167-7977},
	author = {Gerber, R. B. and Kosloff, R. and Berman, M.}
}
@article { ISI:A1986D481400030,
	title = {VIBRATIONAL LEVELS AND TUNNELING DYNAMICS BY THE OPTIMAL COORDINATES, SELF-CONSISTENT FIELD METHOD - A STUDY OF HCN REVERSIBLE HNC},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {90},
	year = {1986},
	month = {JUL 31},
	pages = {3606-3612},
	issn = {0022-3654},
	doi = {10.1021/j100407a029},
	author = {Bacic, Z. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1985AFB5300022,
	title = {DYNAMICS OF METAL ELECTRON-EXCITATION IN MOLECULAR DIPOLE SURFACE COLLISIONS},
	journal = {SURFACE SCIENCE},
	volume = {151},
	year = {1985},
	pages = {531-542},
	issn = {0039-6028},
	doi = {10.1016/0039-6028(85)90391-7},
	author = {KIRSON, Z and Gerber, R. B. and Nitzan, A. and M.A. Ratner}
}
@article { ISI:A1985AQX3000003,
	title = {EXCITATION OF MOLECULAR ROTATION AND OF SOLID VIBRATIONS IN HIGH-ENERGY COLLISIONS OF I-2 WITH MGO(100)},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {119},
	year = {1985},
	pages = {269-274},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(85)80415-2},
	author = {Elber, R. and Gerber, R. B.}
}
@article { ISI:A1985ABS9800014,
	title = {LARGE ENERGY-TRANSFER IN HYPERTHERMAL HEAVY-ATOM-SURFACE SCATTERING - A STUDY OF HG/MGO(100)},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {113},
	year = {1985},
	pages = {303-306},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(85)80265-7},
	author = {KOLODNEY, E and Amirav, A. and Elber, R. and Gerber, R. B.}
}
@article { ISI:A1985ARS8200009,
	title = {LIFETIMES OF ROTATIONAL RESONANCES IN MOLECULE SURFACE SCATTERING QUANTUM VERSUS CLASSICAL RESULTS},
	journal = {MOLECULAR PHYSICS},
	volume = {55},
	year = {1985},
	pages = {1369-1381},
	issn = {0026-8976},
	doi = {10.1080/00268978500102071},
	author = {Moiseyev, N. and MANIV, T and Elber, R. and Gerber, R. B.}
}
@article { ISI:A1985APR6600013,
	title = {MULTIPLE COLLISION MODEL FOR HIGH-ENERGY MOLECULAR DISSOCIATION ON SURFACES - EFFECTS OF CORRUGATION AND OF PHONON PARTICIPATION},
	journal = {CHEMICAL PHYSICS},
	volume = {97},
	year = {1985},
	pages = {345-356},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(85)87043-9},
	author = {Elber, R. and Gerber, R. B. and Kouri, D. J.}
}
@article { ISI:A1985AAX0600018,
	title = {MULTIPLE-COLLISION MODEL FOR MOLECULAR DISSOCIATION IN IMPACT ON SOLID-SURFACES},
	journal = {CHEMICAL PHYSICS},
	volume = {92},
	year = {1985},
	pages = {363-379},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(85)85031-X},
	author = {Elber, R. and Gerber, R. B.}
}
@article { ISI:A1985ACM2000065,
	title = {PHONON SUDDEN THEORY OF DEBYE-WALLER ATTENUATION - TEMPERATURE-DEPENDENCE OF ROTATIONAL ENERGY-TRANSFER IN MOLECULE SURFACE SCATTERING},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {82},
	year = {1985},
	pages = {1567-1576},
	issn = {0021-9606},
	doi = {10.1063/1.448432},
	author = {SCHINKE, R and Gerber, R. B.}
}
@article { ISI:A1985ASD2600003,
	title = {RELAXATION OF VIBRATIONALLY HIGHLY EXCITED DIATOMICS IN VANDERWAALS CLUSTERS - A STUDY OF I-2 (NE)4, (NE)8, (NE)16},
	journal = {MOLECULAR PHYSICS},
	volume = {56},
	year = {1985},
	pages = {47-64},
	issn = {0026-8976},
	author = {ELSLAVA, LA and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1984AAE7400016,
	title = {ATOM SCATTERING FROM DISORDERED SURFACES - CALCULATIONS FOR A MODEL OF A XE + AR MIXED OVERLAYER},
	journal = {SURFACE SCIENCE},
	volume = {148},
	year = {1984},
	pages = {148-152},
	issn = {0039-6028},
	doi = {10.1016/0039-6028(84)90039-6},
	author = {Yinnon, A. T. and Kosloff, R. and Gerber, R. B.}
}
@article { ISI:A1984AAE7400017,
	title = {DISSOCIATION AND ENERGY-TRANSFER IN MOLECULAR-IMPACT ON SURFACES - EXPERIMENTAL AND THEORETICAL-STUDIES OF I2/MG(100) AND I2/SAPPHIRE},
	journal = {SURFACE SCIENCE},
	volume = {148},
	year = {1984},
	pages = {153-154},
	issn = {0039-6028},
	doi = {10.1016/0039-6028(84)90040-2},
	author = {KOLODNEY, E and Amirav, A. and Elber, R. and Gerber, R. B.}
}
@article { ISI:A1984SJ92400017,
	title = {DYNAMICS OF METAL ELECTRON-EXCITATION IN ATOM SURFACE COLLISIONS - A QUANTUM WAVE PACKET APPROACH},
	journal = {SURFACE SCIENCE},
	volume = {137},
	year = {1984},
	pages = {527-550},
	issn = {0039-6028},
	doi = {10.1016/0039-6028(84)90528-4},
	author = {KIRSON, Z and Gerber, R. B. and Nitzan, A. and M.A. Ratner}
}
@article { ISI:A1984ABA4002449,
	title = {APPLICATION OF THE SEMI-CLASSICAL SELF-CONSISTENT-FIELD THEORY FOR MOLECULAR VIBRATIONS},
	journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {188},
	year = {1984},
	pages = {4-PHYS},
	issn = {0065-7727},
	author = {Roth, R. M. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1984SU83300008,
	title = {CENTRIFUGAL MECHANISM FOR MOLECULAR DISSOCIATION IN HIGH-ENERGY COLLISIONS WITH SOLID-SURFACES},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {107},
	year = {1984},
	pages = {141-144},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(84)85688-2},
	author = {Gerber, R. B. and Elber, R.}
}
@article { ISI:A1984SP43400046,
	title = {DELTA-MJ TRANSITIONS IN HOMONUCLEAR MOLECULE-SCATTERING OFF CORRUGATED SURFACES - SQUARE AND RECTANGULAR LATTICE SYMMETRY AND PURELY REPULSIVE INTERACTION},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {80},
	year = {1984},
	pages = {3845-3858},
	issn = {0021-9606},
	doi = {10.1063/1.447165},
	author = {PROCTOR, TR and Kouri, D. J. and Gerber, R. B.}
}
@article { ISI:A1984SM17300012,
	title = {EFFECTS OF ISOLATED IMPURITIES ON ATOM SCATTERING FROM CRYSTALLINE SURFACES - EXACT QUANTUM-MECHANICAL CALCULATIONS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {105},
	year = {1984},
	pages = {523-526},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(84)80103-7},
	author = {Gerber, R. B. and Yinnon, A. T. and Kosloff, R.}
}
@article { ISI:A1984TU81300012,
	title = {ENERGY-TRANSFER AND DISSOCIATION IN COLLISIONS OF I-2 WITH MGO(100)},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {111},
	year = {1984},
	pages = {366-371},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(84)85522-0},
	author = {KOLODNEY, E and Amirav, A. and Elber, R. and Gerber, R. B.}
}
@article { ISI:A1984SP51300026,
	title = {FORMATION OF METASTABLES AND DISSOCIATIVE TRAPPING IN HIGH-ENERGY MOLECULE SURFACE COLLISIONS},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {88},
	year = {1984},
	pages = {1571-1575},
	issn = {0022-3654},
	doi = {10.1021/j150652a026},
	author = {Elber, R. and Gerber, R. B.}
}
@article { ISI:A1984SK96700009,
	title = {INVERSION OF POLYATOMIC ROVIBRATION SPECTRA INTO A MOLECULAR-POTENTIAL ENERGY SURFACE - APPLICATION TO CO2},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {52},
	year = {1984},
	pages = {1288-1291},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.52.1288},
	author = {Roth, R. M. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1984SY70700005,
	title = {SPACINGS DISTRIBUTION FOR HIGHLY EXCITED VIBRATIONAL-STATES - ROLE OF DYNAMICAL SYMMETRY},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {107},
	year = {1984},
	pages = {515-521},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(84)85149-0},
	author = {Benjamin, I. and Buch, V. and Gerber, R. B. and LEVINE, RD}
}
@article { ISI:A1984TQ73500005,
	title = {A STATISTICAL WAVEFUNCTION MODEL FOR C-H/C-D OVERTONE LINEWIDTHS - APPLICATION TO C6H6, C6D6, C6HD5, C6HF5},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {81},
	year = {1984},
	pages = {3393-3399},
	issn = {0021-9606},
	doi = {10.1063/1.448090},
	author = {Buch, V. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1984SZ92600010,
	title = {TIME-DEPENDENT WAVEPACKET CALCULATIONS OF ATOM SCATTERING FROM SURFACES WITH IMPURITIES},
	journal = {CHEMICAL PHYSICS},
	volume = {87},
	year = {1984},
	pages = {441-449},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(84)85124-1},
	author = {Yinnon, A. T. and Kosloff, R. and Gerber, R. B.}
}
@article { ISI:A1983RM84000008,
	title = {DYNAMICAL INSTABILITIES AND STRUCTURAL-CHANGES IN MOLECULES},
	journal = {MOLECULAR PHYSICS},
	volume = {50},
	year = {1983},
	pages = {353-368},
	issn = {0026-8976},
	doi = {10.1080/00268978300102401},
	author = {BARBOY, B and Schatz, G. C. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1983QD48100023,
	title = {EXCITATION AND EMISSION OF METAL ELECTRONS IN ATOM-SURFACE COLLISIONS},
	journal = {SURFACE SCIENCE},
	volume = {124},
	year = {1983},
	pages = {279-296},
	issn = {0039-6028},
	doi = {10.1016/0039-6028(83)90350-3},
	author = {KIRSON, Z and Gerber, R. B. and Nitzan, A.}
}
@article { ISI:A1983QR13900002,
	title = {DISSOCIATION DYNAMICS IN HIGH-ENERGY MOLECULE SURFACE COLLISIONS - THE DISSOCIATION RAINBOW EFFECT},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {97},
	year = {1983},
	pages = {4-8},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(83)87172-3},
	author = {Elber, R. and Gerber, R. B.}
}
@article { ISI:A1983RM28100009,
	title = {DISSOCIATION DYNAMICS OF AR3 IN THE TIME-DEPENDENT SELF-CONSISTENT FIELD (TDSCF) APPROXIMATION},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {101},
	year = {1983},
	pages = {44-48},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(83)80302-9},
	author = {Buch, V. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1983RC07900028,
	title = {{{DISSOCIATION DYNAMICS OF VIBRATIONALLY EXCITED VANDERWAALS CLUSTERS - I2XY-]I2+X+Y(X},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {79},
	year = {1983},
	pages = {1808-1822},
	issn = {0021-9606},
	doi = {10.1063/1.446026},
	author = {Schatz, G. C. and Buch, V. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1983RK61800069,
	title = {MULTIPLE-COLLISION ROTATIONAL RAINBOW EFFECT IN MOLECULE-SURFACE SCATTERING},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {79},
	year = {1983},
	pages = {4087-4088},
	issn = {0021-9606},
	doi = {10.1063/1.446283},
	author = {Elber, R. and Gerber, R. B.}
}
@article { ISI:A1983QG96300113,
	title = {SCATTERING FROM DISORDERED SURFACES IN THE SUDDEN APPROXIMATION},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {78},
	year = {1983},
	pages = {4277-4287},
	issn = {0021-9606},
	doi = {10.1063/1.445105},
	author = {GERSTEN, JI and Gerber, R. B. and Dacol, D. K. and Rabitz, H.}
}
@article { ISI:A1983RV05200019,
	title = {VIBRATIONAL AND ROTATIONAL-EXCITATION IN HIGH-ENERGY MOLECULE SURFACE COLLISIONS - DOMINANCE OF THE ROTATIONAL MODE},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {102},
	year = {1983},
	pages = {466-470},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(83)87448-X},
	author = {Gerber, R. B. and Elber, R.}
}
@article { ISI:A1983QW18500027,
	title = {VIBRATIONAL LEVELS IN THE SELF-CONSISTENT-FIELD APPROXIMATION WITH LOCAL AND NORMAL-MODES - RESULTS FOR WATER AND CARBON-DIOXIDE},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY},
	volume = {87},
	year = {1983},
	pages = {2376-2382},
	issn = {0022-3654},
	doi = {10.1021/j100236a027},
	author = {Roth, R. M. and Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1982NR78500030,
	title = {DISTRIBUTIONS OF ENERGY SPACINGS AND WAVEFUNCTION PROPERTIES IN VIBRATIONALLY EXCITED-STATES OF POLYATOMIC-MOLECULES .1. NUMERICAL EXPERIMENTS ON COUPLED MORSE OSCILLATORS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {76},
	year = {1982},
	pages = {5397-5404},
	issn = {0021-9606},
	doi = {10.1063/1.442886},
	author = {Buch, V. and Gerber, R. B.}
}
@article { ISI:A1982QG07900001,
	title = {DYNAMICS OF MOLECULE-SURFACE INTERACTIONS - FOREWORD},
	journal = {ISRAEL JOURNAL OF CHEMISTRY},
	volume = {22},
	year = {1982},
	pages = {U283},
	issn = {0021-2148},
	author = {Gerber, R. B. and Nitzan, A.}
}
@article { ISI:A1982PF97900018,
	title = {PROPERTIES OF VIBRATIONALLY EXCITED POLYATOMIC-MOLECULES AND THEIR ENERGY VARIATION - TRANSITION-MOMENT AND ENERGY SPACING DISTRIBUTIONS},
	journal = {MOLECULAR PHYSICS},
	volume = {46},
	year = {1982},
	pages = {1129-1140},
	issn = {0026-8976},
	doi = {10.1080/00268978200101851},
	author = {Buch, V. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1982QG07900008,
	title = {QUANTUM-MECHANICAL TREATMENTS OF ROTATIONALLY INELASTIC MOLECULE-SURFACE SCATTERING},
	journal = {ISRAEL JOURNAL OF CHEMISTRY},
	volume = {22},
	year = {1982},
	pages = {321-328},
	issn = {0021-2148},
	author = {Kouri, D. J. and Gerber, R. B.}
}
@article { ISI:A1982PK22200003,
	title = {SIMPLIFIED TIME-DEPENDENT SELF-CONSISTENT FIELD APPROXIMATION FOR INTRAMOLECULAR DYNAMICS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {91},
	year = {1982},
	pages = {173-177},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(82)83635-X},
	author = {Gerber, R. B. and M.A. Ratner and Buch, V.}
}
@article { ISI:A1982NW20400017,
	title = {STATISTICAL WAVEFUNCTION METHOD FOR HIGHLY EXCITED VIBRATIONAL-STATES OF POLYATOMIC-MOLECULES},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {89},
	year = {1982},
	pages = {171-173},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(82)83396-4},
	author = {Gerber, R. B. and Buch, V. and M.A. Ratner}
}
@article { ISI:A1982PF41200040,
	title = {TIME-DEPENDENT SELF-CONSISTENT FIELD APPROXIMATION FOR INTRAMOLECULAR ENERGY-TRANSFER .1. FORMULATION AND APPLICATION TO DISSOCIATION OF VANDERWAALS MOLECULES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {77},
	year = {1982},
	pages = {3022-3030},
	issn = {0021-9606},
	doi = {10.1063/1.444225},
	author = {Gerber, R. B. and Buch, V. and M.A. Ratner}
}
@article { ISI:A1981MY63100007,
	title = {APPROXIMATE INVERSION METHOD FOR OBTAINING POLYATOMIC POTENTIAL-ENERGY SURFACES FROM RO-VIBRATIONAL SPECTRA},
	journal = {MOLECULAR PHYSICS},
	volume = {44},
	year = {1981},
	pages = {1335-1353},
	issn = {0026-8976},
	doi = {10.1080/00268978100103221},
	author = {Gerber, R. B. and Roth, R. M. and M.A. Ratner}
}
@article { ISI:A1981LX50200029,
	title = {ROTATIONAL-TRANSLATIONAL ENERGY EXCHANGE IN MOLECULE-SURFACE COLLISIONS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {80},
	year = {1981},
	pages = {537-540},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(81)85073-7},
	author = {FITZ, DE and BAWAGAN, AO and BEARD, LH and Kouri, D. J. and Gerber, R. B.}
}
@article { ISI:A1981LF88400020,
	title = {A SEMI-CLASSICAL APPROXIMATION FOR MATRIX-ELEMENTS INVOLVING NON-ORTHOGONAL BOUND-STATES},
	journal = {MOLECULAR PHYSICS},
	volume = {42},
	year = {1981},
	pages = {497-500},
	issn = {0026-8976},
	doi = {10.1080/00268978100100421},
	author = {Buch, V. and M.A. Ratner and Gerber, R. B.}
}
@article { ISI:A1981LJ63000012,
	title = {SEMI-CLASSICAL APPROXIMATION FOR OFF-SHELL T-MATRIX ELEMENTS FOR MOLECULAR-COLLISIONS},
	journal = {MOLECULAR PHYSICS},
	volume = {42},
	year = {1981},
	pages = {693-702},
	issn = {0026-8976},
	doi = {10.1080/00268978100100541},
	author = {Gerber, R. B.}
}
@article { ISI:A1981LM74100057,
	title = {VIBRATIONAL DEACTIVATION OF DIATOMIC-MOLECULES BY COLLISIONS WITH SOLID-SURFACES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {74},
	year = {1981},
	pages = {4709-4725},
	issn = {0021-9606},
	doi = {10.1063/1.441617},
	author = {Gerber, R. B. and BEARD, LH and Kouri, D. J.}
}
@article { ISI:A1981MS64100034,
	title = {VIBRATIONAL-ROTATIONAL-TRANSLATIONAL ENERGY EXCHANGE IN MOLECULE-SURFACE COLLISIONS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {84},
	year = {1981},
	pages = {339-342},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(81)80359-4},
	author = {BAWAGAN, AO and BEARD, LH and Gerber, R. B. and Kouri, D. J.}
}
@article { ISI:A1980JT28200009,
	title = {DIRECT INVERSION OF ROTATIONALLY INELASTIC CROSS-SECTIONS - DETERMINATION OF THE ANISOTROPIC NE-D2 POTENTIAL},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {44},
	year = {1980},
	pages = {1397-1400},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.44.1397},
	author = {Gerber, R. B. and Buch, V. and Buck, U. and Maneke, G. and Schleusener, J.}
}
@article { ISI:A1980KJ69300029,
	title = {APPROXIMATE SOLUTION OF THE INVERSION PROBLEM FOR ATOM-SURFACE SCATTERING},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {73},
	year = {1980},
	pages = {3232-3238},
	issn = {0021-9606},
	doi = {10.1063/1.440517},
	author = {Gerber, R. B. and Yinnon, A. T.}
}
@article { ISI:A1980JP29100019,
	title = {DIRECT INVERSION METHOD FOR OBTAINING ANISOTROPIC POTENTIALS FROM ROTATIONALLY INELASTIC AND ELASTIC CROSS-SECTIONS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {72},
	year = {1980},
	pages = {3596-3603},
	issn = {0021-9606},
	doi = {10.1063/1.439620},
	author = {Gerber, R. B. and Buch, V. and Buck, U.}
}
@article { ISI:A1980KU25600078,
	title = {DYNAMICS OF MOLECULAR-SCATTERING FROM STEPPED SURFACES},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {73},
	year = {1980},
	pages = {5363-5370},
	issn = {0021-9606},
	doi = {10.1063/1.439967},
	author = {Yinnon, A. T. and Minglegrin, U. and Gerber, R. B.}
}
@article { ISI:A1980KR80900029,
	title = {ROTATIONALLY INELASTIC MOLECULE-SURFACE SCATTERING IN THE SUDDEN APPROXIMATION},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {73},
	year = {1980},
	pages = {4397-4412},
	issn = {0021-9606},
	doi = {10.1063/1.440676},
	author = {Gerber, R. B. and Yinnon, A. T. and SHIMONI, Y and Kouri, D. J.}
}
@article { ISI:A1980KW94200008,
	title = {THE SEMI-CLASSICAL SELF-CONSISTENT-FIELD (SC-SCF) APPROACH TO ENERGY-LEVELS OF COUPLED VIBRATIONAL-MODES .2. THE SEMI-CLASSICAL STATE-INTERACTION PROCEDURE},
	journal = {CHEMICAL PHYSICS},
	volume = {53},
	year = {1980},
	pages = {345-356},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(80)85123-8},
	author = {M.A. Ratner and Buch, V. and Gerber, R. B.}
}
@article { ISI:A1979HK70000008,
	title = {INVERSION OF INELASTIC ATOM-ATOM SCATTERING DATA - RECOVERY OF THE INTERACTION FUNCTION},
	journal = {MOLECULAR PHYSICS},
	volume = {38},
	year = {1979},
	pages = {421-432},
	issn = {0026-8976},
	doi = {10.1080/00268977900101781},
	author = {Child, M. S. and Gerber, R. B.}
}
@article { ISI:A1979HY65800047,
	title = {SEMI-CLASSICAL SELF-CONSISTENT FIELD (SC SCF) APPROXIMATION FOR EIGENVALUES OF COUPLED-VIBRATION SYSTEMS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {68},
	year = {1979},
	pages = {195-198},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(79)80099-8},
	author = {Gerber, R. B. and M.A. Ratner}
}
@article { ISI:A1979GR07900007,
	title = {THEORY OF VIBRATIONAL-RELAXATION IN SOLIDS - COMPETITION BETWEEN LOCAL PHONON AND ROTON RECEIVING MODES},
	journal = {CHEMICAL PHYSICS},
	volume = {37},
	year = {1979},
	pages = {369-388},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(79)85037-5},
	author = {Berkowitz, M. and Gerber, R. B.}
}
@article { ISI:A1978FD70000006,
	title = {OPTICAL-POTENTIAL APPROACH TO CALCULATION OF VIB-ROTATIONAL RELAXATION RATES},
	journal = {MOLECULAR PHYSICS},
	volume = {35},
	year = {1978},
	pages = {1247-1268},
	issn = {0026-8976},
	doi = {10.1080/00268977800100941},
	author = {Gerber, R. B. and Zaritsky, N. C. and Minglegrin, U.}
}
@article { ISI:A1978FH90300011,
	title = {QUANTUM-MECHANICAL INVERSION OF DIFFERENTIAL CROSS-SECTION - DETERMINATION OF HE-NE POTENTIAL},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {41},
	year = {1978},
	pages = {236-239},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.41.236},
	author = {Gerber, R. B. and Shapiro, M and Buck, U. and Schleusener, J.}
}
@article { ISI:A1978FD70000007,
	title = {VIB-ROTATIONAL RELAXATION IN LI+N2 COLLISIONS CALCULATIONS WITH OPTICAL-POTENTIAL METHOD},
	journal = {MOLECULAR PHYSICS},
	volume = {35},
	year = {1978},
	pages = {1269-1281},
	issn = {0026-8976},
	doi = {10.1080/00268977800100951},
	author = {Zaritsky, N. C. and Minglegrin, U. and Gerber, R. B.}
}
@article { ISI:A1978FR17800014,
	title = {APPLICATIONS OF SYMMETRY IN COUPLED CHANNEL ATOM-SURFACE SCATTERING CALCULATIONS},
	journal = {CHEMICAL PHYSICS},
	volume = {33},
	year = {1978},
	pages = {131-135},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(78)87078-5},
	author = {Murrell, J. N. and Yinnon, A. T. and Gerber, R. B.}
}
@article { ISI:A1978FV92400010,
	title = {COUPLED-CHANNEL CALCULATIONS AND ACCURACY OF SUDDEN APPROXIMATION FOR ATOM-SURFACE SCATTERING},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {58},
	year = {1978},
	pages = {364-367},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(78)85054-4},
	author = {Yinnon, A. T. and Bosanac, S. and Gerber, R. B. and Murrell, J. N.}
}
@article { ISI:A1978FP66600004,
	title = {LIBRATIONAL RELAXATION OF MOLECULAR IMPURITIES IN HOST CRYSTALS},
	journal = {MOLECULAR PHYSICS},
	volume = {36},
	year = {1978},
	pages = {355-363},
	issn = {0026-8976},
	doi = {10.1080/00268977800101621},
	author = {Gerber, R. B. and Berkowitz, M. and Yakhot, V.}
}
@article { ISI:A1978FV92400009,
	title = {REGGE-POLE ANALYSIS OF DIFFERENTIAL CROSS-SECTIONS FOR ELASTIC MOLECULAR SCATTERING},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {58},
	year = {1978},
	pages = {359-363},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(78)85053-2},
	author = {Bosanac, S. and Gerber, R. B. and Buck, U.}
}
@article { ISI:A1978FE84800026,
	title = {ROTATIONAL MODE PARTICIPATION IN LONG-DISTANCE VIBRATIONAL ENERGY-TRANSFER IN SOLIDS},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {56},
	year = {1978},
	pages = {105-108},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(78)80197-3},
	author = {Gerber, R. B. and Berkowitz, M.}
}
@article { ISI:A1978FE40200001,
	title = {SUDDEN DECOUPLING APPROXIMATIONS FOR ATOM-SURFACE SCATTERING},
	journal = {CHEMICAL PHYSICS},
	volume = {31},
	year = {1978},
	pages = {1-9},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(78)87020-7},
	author = {Gerber, R. B. and Yinnon, A. T. and Murrell, J. N.}
}
@article { ISI:A1977DB53500001,
	title = {COMPUTER-SIMULATION OF PULSED CL+HBR CHEMICAL-LASER - EFFECTS OF ROTATIONAL NONEQUILIBRIUM},
	journal = {CHEMICAL PHYSICS},
	volume = {21},
	year = {1977},
	pages = {1-19},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(77)85173-2},
	author = {Keren, E. and Gerber, R. B. and Benshaul, A.}
}
@article { ISI:A1977EA83900022,
	title = {DECONVOLUTION OF DIFFERENTIAL CROSS-SECTIONS OBTAINED FROM MOLECULAR-BEAM EXPERIMENTS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {67},
	year = {1977},
	pages = {3570-3576},
	issn = {0021-9606},
	doi = {10.1063/1.435356},
	author = {Shapiro, M and Gerber, R. B. and Buck, U. and Schleusener, J.}
}
@article { ISI:A1977DS70100019,
	title = {RELATIVISTIC EFFECTS ON INTERACTIONS BETWEEN HEAVY-ATOMS - HG-HG POTENTIAL},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {49},
	year = {1977},
	pages = {479-484},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(77)87019-X},
	author = {Pyper, N. C. and Grant, I. P. and Gerber, R. B.}
}
@article { ISI:A1977DX13100009,
	title = {ROLE OF ROTATIONAL AND TRANSLATIONAL LOCAL MODES IN VIBRATIONAL-RELAXATION IN SOLIDS - STUDY OF NH AND ND IN SOLID AR},
	journal = {PHYSICAL REVIEW LETTERS},
	volume = {39},
	year = {1977},
	pages = {1000-1004},
	issn = {0031-9007},
	doi = {10.1103/PhysRevLett.39.1000},
	author = {Gerber, R. B. and Berkowitz, M.}
}
@article { ISI:A1977DR21600014,
	title = {VIBRATIONAL-RELAXATION OF MOLECULES IN SOLIDS - ROLE OF ROTATIONAL AND OF TRANSLATIONAL LOCAL MODES},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {49},
	year = {1977},
	pages = {260-264},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(77)80582-4},
	author = {Berkowitz, M. and Gerber, R. B.}
}
@article { ISI:A1976BM70400006,
	title = {EXTRACTION OF INTERACTION POTENTIALS FROM ELASTIC-SCATTERING AMPLITUDES - ACCURATE QUANTUM-MECHANICAL PROCEDURE},
	journal = {CHEMICAL PHYSICS},
	volume = {13},
	year = {1976},
	pages = {235-242},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(76)80006-7},
	author = {Shapiro, M and Gerber, R. B.}
}
@article { ISI:A1976CA94800003,
	title = {ANALYTICAL APPROXIMATION FOR VIB-ROTATIONAL CROSS-SECTIONS IN MOLECULAR-COLLISIONS},
	journal = {CHEMICAL PHYSICS},
	volume = {16},
	year = {1976},
	pages = {19-27},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(76)89019-2},
	author = {Gerber, R. B.}
}
@article { ISI:A1976BM70400005,
	title = {NUMERICAL-METHOD FOR DETERMINATION OF ATOM-ATOM SCATTERING-AMPLITUDES FROM MEASURED DIFFERENTIAL CROSS-SECTIONS},
	journal = {CHEMICAL PHYSICS},
	volume = {13},
	year = {1976},
	pages = {227-233},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(76)80005-5},
	author = {Gerber, R. B. and Shapiro, M}
}
@article { ISI:A1975AE14100010,
	title = {EXCIMER EMISSION-SPECTRUM IN NOBLE-GAS SYSTEMS},
	journal = {CHEMICAL PHYSICS},
	volume = {8},
	year = {1975},
	pages = {366-370},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(75)80146-7},
	author = {Yakhot, V. and Gerber, R. B.}
}
@article { ISI:A1975AP89800007,
	title = {THEORY OF EXCIMER VIBRATIONAL-RELAXATION AND UV EMISSION IN SOLID NEON},
	journal = {CHEMICAL PHYSICS},
	volume = {10},
	year = {1975},
	pages = {61-66},
	issn = {0301-0104},
	doi = {10.1016/0301-0104(75)85007-5},
	author = {Yakhot, V. and Berkowitz, M. and Gerber, R. B.}
}
@article { ISI:A1974S064500039,
	title = {PROPERTIES OF AN ANALYTICALLY SOLVABLE MODEL OF MULTICHANNEL SCATTERING},
	journal = {PHYSICAL REVIEW A},
	volume = {9},
	year = {1974},
	pages = {301-315},
	issn = {1050-2947},
	doi = {10.1103/PhysRevA.9.301},
	author = {Gerber, R. B. and Rosenbac.Nc,}
}
@article { ISI:A1973O875000036,
	title = {CONSTRUCTION OF A NONLOCAL POTENTIAL FROM SCATTERING-AMPLITUDE IN BORN APPROXIMATION},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {18},
	year = {1973},
	pages = {436-440},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(73)80211-8},
	author = {Gerber, R. B.}
}
@article { ISI:A1973Q027300005,
	title = {INVERSION PROCEDURE FOR A CERTAIN CLASS OF NONSPHERICALLY SYMMETRIC POTENTIALS},
	journal = {JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL},
	volume = {6},
	year = {1973},
	pages = {770-777},
	issn = {0305-4470},
	doi = {10.1088/0305-4470/6/6/005},
	author = {Gerber, R. B.}
}
@article { ISI:A1973P856100033,
	title = {SEMICLASSICAL APPROXIMATIONS FOR SCATTERING BY NONLOCAL POTENTIALS .2. SIMPLE APPLICATIONS TO ATOMIC COLLISIONS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {58},
	year = {1973},
	pages = {4949-4961},
	issn = {0021-9606},
	doi = {10.1063/1.1679082},
	author = {Gerber, R. B.}
}
@article { ISI:A1973P856100032,
	title = {SEMICLASSICAL APPROXIMATIONS FOR SCATTERINGS BY NONLOCAL POTENTIALS .1. EFFECTIVE-MASS METHOD},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {58},
	year = {1973},
	pages = {4936-4948},
	issn = {0021-9606},
	doi = {10.1063/1.1679081},
	author = {Gerber, R. B.}
}
@article { ISI:A1972M463400024,
	title = {DETERMINATION OF SCATTERING-AMPLITUDE FROM DIFFERENTIAL CROSS-SECTION FOR SCATTERING BY AN ARBITRARY NON-CENTRAL POTENTIAL},
	journal = {PHYSICAL REVIEW A},
	volume = {5},
	year = {1972},
	pages = {2151-\&},
	doi = {10.1103/PhysRevA.5.2151},
	author = {Gerber, R. B.}
}
@article { ISI:A1972L789300021,
	title = {DETERMINATION OF PHASES OF ELECTROMAGNETIC SCATTERING-AMPLITUDES FROM EXPERIMENTAL-DATA},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {56},
	year = {1972},
	pages = {1921-\&},
	issn = {0021-9606},
	doi = {10.1063/1.1677477},
	author = {Gerber, R. B. and Karplus, M.}
}
@article { ISI:A1972O444300002,
	title = {SOLUTION OF INVERSION PROBLEM FOR NONSPHERICALLY SYMMETRIC SEPARABLE POTENTIALS},
	journal = {JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS},
	volume = {5},
	year = {1972},
	pages = {L242-L245},
	issn = {0953-4075},
	doi = {10.1088/0022-3700/5/12/002},
	author = {Gerber, R. B.}
}
@article { ISI:A1970G453800004,
	title = {DETERMINATION OF PHASE OF SCATTERING AMPLITUDE FROM DIFFERENTIAL CROSS SECTION},
	journal = {PHYSICAL REVIEW D},
	volume = {1},
	year = {1970},
	pages = {998-\&},
	issn = {0556-2821},
	doi = {10.1103/PhysRevD.1.998},
	author = {Gerber, R. B. and Karplus, M.}
}
@article { ISI:A1969D136100006,
	title = {ON ORDER OF ACCURACY OF BORN-OPPENHEIMER APPROXIMATION FOR MOLECULAR COLLISION STATES},
	journal = {PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES},
	volume = {309},
	year = {1969},
	pages = {221-\&},
	doi = {10.1098/rspa.1969.0039},
	author = {Gerber, R. B.}
}
@article { ISI:A1969E338200052,
	title = {UPPER BOUNDS ON MANY-CHANNEL SCATTERING PHASE SHIFTS BY AN ADIABATIC-TYPE APPROXIMATION},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {51},
	year = {1969},
	pages = {2726+},
	issn = {0021-9606},
	doi = {10.1063/1.1672397},
	author = {Gerber, R. B. and Karplus, M.}
}
@article { ISI:A1968A856800004,
	title = {A LOWER-BOUND PROPERTY OF ADIABATIC PHASE SHIFTS},
	journal = {MOLECULAR PHYSICS},
	volume = {14},
	year = {1968},
	pages = {117-\&},
	issn = {0026-8976},
	doi = {10.1080/00268976800100131},
	author = {Coulson, C. A. and Gerber, R. B.}
}
