Daniel R. Moberg
Daniel R. Moberg
Argonne National Laboratory
Verified email at cornell.edu
Title
Cited by
Cited by
Year
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters …
SK Reddy, SC Straight, P Bajaj, C Huy Pham, M Riera, DR Moberg, ...
The Journal of chemical physics 145 (19), 194504, 2016
1542016
Mechanism of Hydrodeoxygenation of Acrolein on a Cluster Model of MoO3
DR Moberg, TJ Thibodeau, FG Amar, BG Frederick
The Journal of Physical Chemistry C 114 (32), 13782-13795, 2010
822010
Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
SK Reddy, DR Moberg, SC Straight, F Paesani
The Journal of chemical physics 147 (24), 244504, 2017
632017
Molecular Origin of the Vibrational Structure of Ice Ih
DR Moberg, SC Straight, C Knight, F Paesani
The journal of physical chemistry letters 8 (12), 2579-2583, 2017
572017
Preordering of water is not needed for ice recognition by hyperactive antifreeze proteins
A Hudait, DR Moberg, Y Qiu, N Odendahl, F Paesani, V Molinero
Proceedings of the National Academy of Sciences 115 (33), 8266-8271, 2018
442018
Temperature dependence of the air/water interface revealed by polarization sensitive sum-frequency generation spectroscopy
DR Moberg, SC Straight, F Paesani
The Journal of Physical Chemistry B 122 (15), 4356-4365, 2018
352018
Orientational distribution of free OH groups of interfacial water is exponential
S Sun, F Tang, S Imoto, DR Moberg, T Ohto, F Paesani, M Bonn, ...
Physical review letters 121 (24), 246101, 2018
332018
The end of ice I
DR Moberg, D Becker, CW Dierking, F Zurheide, B Bandow, U Buck, ...
Proceedings of the National Academy of Sciences 116 (49), 24413-24419, 2019
262019
Neat water–vapor interface: Proton continuum and the nonresonant background
S Sengupta, DR Moberg, F Paesani, E Tyrode
The journal of physical chemistry letters 9 (23), 6744-6749, 2018
232018
Molecular-level interpretation of vibrational spectra of ordered ice phases
DR Moberg, PJ Sharp, F Paesani
The Journal of Physical Chemistry B 122 (46), 10572-10581, 2018
162018
Thermal weights for semiclassical vibrational response functions
DR Moberg, M Alemi, RF Loring
The Journal of chemical physics 143 (8), 084101, 2015
82015
Water structure at the interface of alcohol monolayers as determined by molecular dynamics simulations and computational vibrational sum-frequency generation spectroscopy
DR Moberg, Q Li, SK Reddy, F Paesani
The Journal of chemical physics 150 (3), 034701, 2019
32019
Sun et al. Reply:
S Sun, F Tang, S Imoto, DR Moberg, T Ohto, F Paesani, M Bonn, ...
Physical review letters 123 (9), 099602, 2019
12019
Theoretical investigation of tungsten oxide bronzes as hydrodeoxygenation catalyts
FG Amar, BG Frederick, TJ Thibodeau, C Goodwin, D Moberg
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 246, 2013
12013
Hydrodeoxygenation of acrolein and allyl alcohol: Model compounds for upgrading of biomass derived feedstocks
TJ Thibodeau, BG Frederick, MC Wheeler, WJ DeSisto, DR Moberg, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 238, 2009
12009
Stochastic A Priori Dynamics for Complex Reactive Chemical Environments
D Moberg, C Knight, A Jasper
Bulletin of the American Physical Society, 2021
2021
Marshaling the Resources of First Principles Theory and High Performance Computing to Predict the Chemistry of Combustion
S Klippenstein, S Elliott, A Copan, D Moberg, C Mulvihill, L Pratali Maffei, ...
Bulletin of the American Physical Society, 2021
2021
Comment on" Orientational Distribution of Free OH Groups of Interfacial Water is Exponential" Reply
S Sun, F Tang, S Imoto, DR Moberg, T Ohto, F Paesani, M Bonn, ...
PHYSICAL REVIEW LETTERS 123 (9), 2019
2019
Orientational distribution of the free OH group at the water-air interface
S Sun, F Tang, S Imoto, D Moberg, T Ohto, F Paesani, M Bonn, ...
2019
Water Structure at the Interface of Alcohol Monolayers as Predicted by Computational Vibrational Sum-Frequency Generation Spectroscopy
DR Moberg, Q Li, SK Reddy
2018
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Articles 1–20