| Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008 | 8686 | 2008 |
| AMBER 9 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 45, 2006 | 3694* | 2006 |
| Development of a “first principles” water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient V Babin, C Leforestier, F Paesani Journal of chemical theory and computation 9 (12), 5395-5403, 2013 | 520 | 2013 |
| Development of a “first principles” water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters V Babin, GR Medders, F Paesani Journal of chemical theory and computation 10 (4), 1599-1607, 2014 | 409 | 2014 |
| Modeling molecular interactions in water: From pairwise to many-body potential energy functions GA Cisneros, KT Wikfeldt, L Ojamäe, J Lu, Y Xu, H Torabifard, AP Bartók, ... Chemical reviews 116 (13), 7501-7528, 2016 | 400 | 2016 |
| Development of a “first-principles” water potential with flexible monomers. III. Liquid phase properties GR Medders, V Babin, F Paesani Journal of chemical theory and computation 10 (8), 2906-2910, 2014 | 375 | 2014 |
| Special pair dance and partner selection: Elementary steps in proton transport in liquid water O Markovitch, H Chen, S Izvekov, F Paesani, GA Voth, N Agmon The Journal of Physical Chemistry B 112 (31), 9456-9466, 2008 | 368 | 2008 |
| 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 | 289 | 2016 |
| An improved multistate empirical valence bond model for aqueous proton solvation and transport Y Wu, H Chen, F Wang, F Paesani, GA Voth The Journal of Physical Chemistry B 112 (2), 467-482, 2008 | 289 | 2008 |
| The properties of water: Insights from quantum simulations F Paesani, GA Voth The Journal of Physical Chemistry B 113 (17), 5702-5719, 2009 | 260 | 2009 |
| An accurate and simple quantum model for liquid water F Paesani, W Zhang, DA Case, TE Cheatham, GA Voth The Journal of chemical physics 125 (18), 2006 | 254 | 2006 |
| Infrared and Raman spectroscopy of liquid water through “first-principles” many-body molecular dynamics GR Medders, F Paesani Journal of Chemical Theory and Computation 11 (3), 1145-1154, 2015 | 238 | 2015 |
| Quantum effects in liquid water from an ab initio-based polarizable force field F Paesani, S Iuchi, GA Voth The Journal of chemical physics 127 (7), 2007 | 206 | 2007 |
| Dissecting the molecular structure of the air/water interface from quantum simulations of the sum-frequency generation spectrum GR Medders, F Paesani Journal of the American Chemical Society 138 (11), 3912-3919, 2016 | 198 | 2016 |
| Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions TT Nguyen, E Székely, G Imbalzano, J Behler, G Csányi, M Ceriotti, ... The Journal of chemical physics 148 (24), 2018 | 193 | 2018 |
| MIL-101 (Fe) as a lithium-ion battery electrode material: a relaxation and intercalation mechanism during lithium insertion JW Shin, M Kim, J Cirera, S Chen, GJ Halder, TA Yersak, F Paesani, ... Journal of Materials Chemistry A 3 (8), 4738-4744, 2015 | 192 | 2015 |
| Proton Transport in a Highly Conductive Porous Zirconium‐Based Metal–Organic Framework: Molecular Insight DD Borges, S Devautour‐Vinot, H Jobic, J Ollivier, F Nouar, R Semino, ... Angewandte Chemie International Edition 55 (12), 3919-3924, 2016 | 171 | 2016 |
| A critical assessment of two-body and three-body interactions in water GR Medders, V Babin, F Paesani Journal of Chemical Theory and Computation 9 (2), 1103-1114, 2012 | 167 | 2012 |
| Toward a universal water model: First principles simulations from the dimer to the liquid phase V Babin, GR Medders, F Paesani The Journal of Physical Chemistry Letters 3 (24), 3765-3769, 2012 | 164 | 2012 |
| The water hexamer: Cage, prism, or both. Full dimensional quantum simulations say both Y Wang, V Babin, JM Bowman, F Paesani Journal of the American Chemical Society 134 (27), 11116-11119, 2012 | 162 | 2012 |
