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Daniel R. Moberg
Daniel R. Moberg
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Verified email at cornell.edu
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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), 2016
2962016
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), 2017
1162017
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
1062018
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
1062010
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
922017
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
752018
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
732018
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
712019
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
432018
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
392018
Watching a hydroperoxyalkyl radical (• QOOH) dissociate
AS Hansen, T Bhagde, KB Moore III, DR Moberg, AW Jasper, ...
Science 373 (6555), 679-682, 2021
352021
Permutationally invariant polynomial expansions with unrestricted complexity
DR Moberg, AW Jasper
Journal of Chemical Theory and Computation 17 (9), 5440-5455, 2021
152021
Thermal weights for semiclassical vibrational response functions
DR Moberg, M Alemi, RF Loring
The Journal of Chemical Physics 143 (8), 2015
102015
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), 2019
92019
Parsimonious Potential Energy Surface Expansions Using Dictionary Learning with Multipass Greedy Selection
DR Moberg, AW Jasper, MJ Davis
The Journal of Physical Chemistry Letters 12 (37), 9169-9174, 2021
62021
Inefficient intramolecular vibrational energy redistribution for the H+ HO2 reaction and negative internal energy dependence for its rate constant
AW Jasper, DR Moberg, Y Tao, SJ Klippenstein, R Sivaramakrishnan
Frontiers in Physics 10, 1003010, 2022
32022
Hydrodeoxygenation of acrolein and allyl alcohol: Model compounds for upgrading of biomass derived feedstocks
TJ Thibodeau, BG Frederick, MC Wheeler, WJ DeSisto, DR Moberg, ...
Papers of the American Chemical Society 238, 2009
32009
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
Stochastic A Priori Dynamics for Complex Reactive Chemical Environments
D Moberg, C Knight, A Jasper
APS March Meeting Abstracts 2021, S26. 005, 2021
2021
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