Publications

2018
Sagiv, L. ; Hirshberg, B. ; Gerber, R. B. Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3, (H2CO3)2, H2CO3-H2O and isotopologues. Chemical Physics 2018. Publisher's Version
Hirshberg, B. ; Gerber, R. B. ; Krylov, A. I. Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics. Molecular Physics 2018, 116, 2512-2523. Publisher's Version
Hirshberg, B. ; Rossich Molina, E. ; Götz, A. W. ; Hammerich, A. D. ; Nathanson, G. M. ; Bertram, T. H. ; Johnson, M. A. ; Gerber, R. B. N2O5 at water surfaces: Binding forces, charge separation, energy accommodation and atmospheric implications. Physical Chemistry Chemical Physics 2018, 20, 17961-17976. Publisher's Version
Shemesh, D. ; Gerber, R. B. Molecular Dynamics of Photoinduced Reactions of Acrylic Acid: Products, Mechanisms, and Comparison with Experiment. Journal of Physical Chemistry Letters 2018, 9 527-533.
2017
Zakai, I. ; Varner, M. E. ; Gerber, R. B. Concerted transfer of multiple protons in acid-ater clusters: (HCl)(H2O) (2) and (HF)(H2O) (4). Physical Chemistry Chemical Physics 2017, 19, 20641-20646.
Xu, J. ; Finlayson-Pitts, B. J. ; Gerber, R. B. Nanoparticles grown from methanesulfonic acid and methylamine: microscopic structures and formation mechanism. Physical Chemistry Chemical Physics 2017, 19, 31949-31957.
Xu, J. ; Finlayson-Pitts, B. J. ; Gerber, R. B. Proton Transfer in Mixed Clusters of Methanesulfonic Acid, Methylamine, and Oxalic Acid: Implications for Atmospheric Particle Formation. Journal of Physical Chemistry A 2017, 121, 2377-2385.
Hirshberg, B. ; Sagiv, L. ; Gerber, R. B. Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications. Journal of Chemical Theory and Computation 2017, 13, 982-991. Publisher's Version
Roy, T. K. ; Nagornova, N. S. ; Boyarkin, O. V. ; Gerber, R. B. A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy. Journal of Physical Chemistry A 2017, 121, 9401-9408.
Naoum, J. N. ; Chandra, K. ; Shemesh, D. ; Gerber, R. B. ; Gilon, C. ; Hurevich, M. DMAP-assisted sulfonylation as an efficient step for the methylation of primary amine motifs on solid support. Beilstein Journal of Organic Chemistry 2017, 13, 806-816.
Hirshberg, B. ; Gerber, R. B. Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems. In Advances in Quantum Chemistry: Ratner Volume; Sabin, J. R. ; Brandas, E. J., Ed.; 2017; Vol. 75, pp. 1-26.
Chen, H. ; Ezell, M. J. ; Arquero, K. D. ; Varner, M. E. ; Dawson, M. L. ; Gerber, R. B. ; Finlayson-Pitts, B. J. New particle formation and growth from methanesulfonic acid, trimethylamine and water. Physical Chemistry Chemical Physics 2017, 19, 4893-4893.
Arquero, K. D. ; Xu, J. ; Gerber, R. B. ; Finlayson-Pitts, B. J. Particle formation and growth from oxalic acid, methanesulfonic acid, trimethylamine and water: a combined experimental and theoretical study. Physical Chemistry Chemical Physics 2017, 19, 28286-28301.
Aregahegn, K. Z. ; Shemesh, D. ; Gerber, R. B. ; Finlayson-Pitts, B. J. Photochemistry of Thin Solid Films of the Neonicotinoid Imidacloprid on Surfaces. Environmental Science & Technology 2017, 51, 2660-2668.
Arquero, K. D. ; Gerber, R. B. ; Finlayson-Pitts, B. J. The Role of Oxalic Acid in New Particle Formation from Methanesulfonic Acid, Methylamine, and Water. Environmental Science & Technology 2017, 51, 2124-2130.
Kelleher, P. J. ; Menges, F. S. ; DePalma, J. W. ; Denton, J. K. ; Johnson, M. A. ; Weddle, G. H. ; Hirshberg, B. ; Gerber, R. B. 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 of Physical Chemistry Letters 2017, 8 4710-4715.
2016
Shemesh, D. ; Nizkorodov, S. A. ; Gerber, R. B. Photochemical Reactions of Cyclohexanone: Mechanisms and Dynamics. Journal of Physical Chemistry A 2016, 120, 7112-7120. Publisher's Version
Murdachaew, G. ; Nathanson, G. M. ; Gerber, R. B. ; Halonen, L. Deprotonation of formic acid in collisions with a liquid water surface studied by molecular dynamics and metadynamics simulations. Physical Chemistry Chemical Physics 2016, 18, 29756-29770. Publisher's Version
Hirshberg, B. ; Gerber, R. B. Formation of Carbonic Acid in Impact of CO2 on Ice and Water. Journal of Physical Chemistry Letters 2016, 7 2905-2909. Publisher's Version
Knaanie, R. ; Šebek, J. ; Tsuge, M. ; Myllys, N. ; Khriachtchev, L. ; Räsänen, M. ; Albee, B. ; Potma, E. O. ; Gerber, R. B. Infrared Spectrum of Toluene: Comparison of Anharmonic Isolated-Molecule Calculations and Experiments in Liquid Phase and in a Ne Matrix. Journal of Physical Chemistry A 2016, 120, 3380-3389. Publisher's Version

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