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Abraham C Stern
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On the mechanism of hydrogen storage in a metal− organic framework material
JL Belof, AC Stern, M Eddaoudi, B Space
Journal of the American Chemical Society 129 (49), 15202-15210, 2007
2242007
Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces
DJ Tobias, AC Stern, Y Levin, MD Baer, CJ Mundy
Annual Review of Physical Chemistry 64 (1), 2013
1732013
An accurate and transferable intermolecular diatomic hydrogen potential for condensed phase simulation
JL Belof, AC Stern, B Space
Journal of Chemical Theory and Computation 4 (8), 1332-1337, 2008
1022008
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ...
The International Journal of High Performance Computing Applications 35 (5 …, 2021
1002021
Simulation of the mechanism of gas sorption in a metal–organic framework with open metal sites: Molecular hydrogen in PCN-61
KA Forrest, T Pham, K McLaughlin, JL Belof, AC Stern, MJ Zaworotko, ...
The Journal of Physical Chemistry C 116 (29), 15538-15549, 2012
842012
Electrochemical surface potential due to classical point charge models drives anion adsorption to the air–water interface
MD Baer, AC Stern, Y Levin, DJ Tobias, CJ Mundy
The Journal of Physical Chemistry Letters 3 (11), 1565-1570, 2012
832012
Does nitric acid dissociate at the aqueous solution surface?
T Lewis, B Winter, AC Stern, MD Baer, CJ Mundy, DJ Tobias, ...
The Journal of Physical Chemistry C 115 (43), 21183-21190, 2011
802011
Atomic charges derived from electrostatic potentials for molecular and periodic systems
DL Chen, AC Stern, B Space, JK Johnson
The Journal of Physical Chemistry A 114 (37), 10225-10233, 2010
782010
Thermodynamics of iodide adsorption at the instantaneous air-water interface
AC Stern, MD Baer, CJ Mundy, DJ Tobias
The Journal of chemical physics 138 (11), 114709, 2013
582013
A predictive model of hydrogen sorption for metal− organic materials
JL Belof, AC Stern, B Space
The Journal of Physical Chemistry C 113 (21), 9316-9320, 2009
582009
Dissociation of Strong Acid Revisited: X-ray Photoelectron Spectroscopy and Molecular Dynamics Simulations of HNO3 in Water
T Lewis, B Winter, AC Stern, MD Baer, CJ Mundy, DJ Tobias, ...
The Journal of Physical Chemistry B 115 (30), 9445-9451, 2011
462011
Specific cation effects at aqueous solution− vapor interfaces: Surfactant-like behavior of Li+ revealed by experiments and simulations
KA Perrine, KM Parry, AC Stern, MHC Van Spyk, MJ Makowski, JA Freites, ...
Proceedings of the National Academy of Sciences 114 (51), 13363-13368, 2017
382017
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
F Gentile, JC Yaacoub, J Gleave, M Fernandez, AT Ton, F Ban, A Stern, ...
Nature Protocols 17 (3), 672-697, 2022
262022
Understanding hydrogen sorption in a polar metal-organic framework with constricted channels
AC Stern, JL Belof, M Eddaoudi, B Space
The Journal of Chemical Physics 136 (3), 034705, 2012
252012
Dielectric analysis of poly (methyl methacrylate) zinc (II) mono-pinacolborane diphenylporphyrin composites
B Hilker, KB Fields, A Stern, B Space, XP Zhang, JP Harmon
Polymer 51 (21), 4790-4805, 2010
252010
Orientation and structure of acetonitrile in water at the liquid–vapor interface: a molecular dynamics simulation study
MJ Makowski, AC Stern, JC Hemminger, DJ Tobias
The Journal of Physical Chemistry C 120 (31), 17555-17563, 2016
242016
# COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ...
The international journal of high performance computing applications …, 2022
222022
Impeccable: Integrated modeling pipeline for covid cure by assessing better leads
AA Saadi, D Alfe, Y Babuji, A Bhati, B Blaiszik, A Brace, T Brettin, K Chard, ...
50th International Conference on Parallel Processing, 1-12, 2021
212021
Experimental and theoretical studies of the interaction of gas phase nitric acid and water with a self-assembled monolayer
SG Moussa, AC Stern, JD Raff, CW Dilbeck, DJ Tobias, BJ Finlayson-Pitts
Physical Chemistry Chemical Physics 15 (2), 448-458, 2013
212013
The transformational role of GPU computing and deep learning in drug discovery
M Pandey, M Fernandez, F Gentile, O Isayev, A Tropsha, AC Stern, ...
Nature Machine Intelligence 4 (3), 211-221, 2022
202022
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