| 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 | 254 | 2022 |
| 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 | 239 | 2007 |
| 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 | 209 | 2022 |
| 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 | 196 | 2013 |
| 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 | 177 | 2021 |
| 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 | 114 | 2008 |
| 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 | 94 | 2012 |
| 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 | 90 | 2011 |
| 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 | 89 | 2012 |
| 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 | 89 | 2010 |
| # 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 37 (1 …, 2023 | 80 | 2023 |
| 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), 2013 | 67 | 2013 |
| 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 | 62 | 2009 |
| Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules F Gentile, M Fernandez, F Ban, AT Ton, H Mslati, CF Perez, E Leblanc, ... Chemical science 12 (48), 15960-15974, 2021 | 61 | 2021 |
| 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 | 54 | 2011 |
| 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 | 50 | 2017 |
| 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, ... Proceedings of the 50th International Conference on Parallel Processing, 1-12, 2021 | 41 | 2021 |
| 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 | 31 | 2010 |
| 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 | 29 | 2016 |
| 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), 2012 | 26 | 2012 |
Brian SpaceNorth Carolina State University Department of ChemistryAdresse e-mail validée de ncsu.edu