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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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