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Francesco Paesani
Titel
Zitiert von
Zitiert von
Jahr
Amber 10
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, 2008
8739*2008
AMBER 9
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco 45, 2006
3697*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
5302013
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
4182014
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
4172016
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
3832014
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
3712008
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
2972016
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
2892008
The properties of water: Insights from quantum simulations
F Paesani, GA Voth
The Journal of Physical Chemistry B 113 (17), 5702-5719, 2009
2612009
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
2572006
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
2442015
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
2072007
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
2052016
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
1962018
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
1952015
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
1742016
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
1672012
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
1652012
Getting the right answers for the right reasons: Toward predictive molecular simulations of water with many-body potential energy functions
F Paesani
Accounts of Chemical Research 49 (9), 1844-1851, 2016
1642016
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