Articles with public access mandates - Francesco PaesaniLearn more
Not available anywhere: 14
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
Mandates: US National Science Foundation
Ice-nucleating and antifreeze proteins recognize ice through a diversity of anchored clathrate and ice-like motifs
A Hudait, N Odendahl, Y Qiu, F Paesani, V Molinero
Journal of the American Chemical Society 140 (14), 4905-4912, 2018
Mandates: US National Science Foundation
i-TTM model for ab initio-based ion–water interaction potentials. 1. Halide–water potential energy functions
DJ Arismendi-Arrieta, M Riera, P Bajaj, R Prosmiti, F Paesani
The Journal of Physical Chemistry B 120 (8), 1822-1832, 2016
Mandates: US National Science Foundation, European Commission, Government of Spain
Pore breathing of metal–organic frameworks by environmental transmission electron microscopy
LR Parent, CH Pham, JP Patterson, MS Denny Jr, SM Cohen, ...
Journal of the American Chemical Society 139 (40), 13973-13976, 2017
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Sodium–carboxylate contact ion pair formation induces stabilization of palmitic acid monolayers at high pH
EM Adams, BA Wellen, R Thiraux, SK Reddy, AS Vidalis, F Paesani, ...
Physical Chemistry Chemical Physics 19 (16), 10481-10490, 2017
Mandates: US National Science Foundation
Exploring electrostatic effects on the hydrogen bond network of liquid water through many-body molecular dynamics
SC Straight, F Paesani
The Journal of Physical Chemistry B 120 (33), 8539-8546, 2016
Mandates: US National Science Foundation
Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Water Adsorption
CH Pham, J Cirera, F Paesani
Journal of the American Chemical Society 138 (19), 6123-6126, 2016
Mandates: US Department of Energy
Assessing Many-Body Effects of Water Self-Ions. I: OH–(H2O)n Clusters
CK Egan, F Paesani
Journal of Chemical Theory and Computation 14 (4), 1982-1997, 2018
Mandates: US National Science Foundation
Computational Exploration of the Water Concentration Dependence of the Proton Transport in the Porous UiO–66(Zr)–(CO2H)2 Metal–Organic Framework
DD Borges, R Semino, S Devautour-Vinot, H Jobic, F Paesani, G Maurin
Chemistry of Materials 29 (4), 1569-1576, 2017
Mandates: US National Science Foundation
Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Pyrazine Adsorption
CH Pham, F Paesani
The Journal of Physical Chemistry Letters 7 (19), 4022-4026, 2016
Mandates: US National Science Foundation, US Department of Energy
The effects of framework dynamics on the behavior of water adsorbed in the [Zn (l-L)(Cl)] and Co-MOF-74 metal–organic frameworks
ZL Terranova, F Paesani
Physical Chemistry Chemical Physics 18 (11), 8196-8204, 2016
Mandates: US National Science Foundation, US Department of Energy
Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters
CK Egan, F Paesani
Journal of Chemical Theory and Computation 15 (9), 4816-4833, 2019
Mandates: US National Science Foundation, US Department of Defense
Water: Many-body potential from first principles (from the gas to the liquid phase)
F Paesani
Handbook of Materials Modeling: Methods: Theory and Modeling, 635-660, 2020
Mandates: US National Science Foundation
Water Structure and Dynamics in Homochiral [Zn(l-L)(X)] Metal–Organic Frameworks
ZL Terranova, MM Agee, F Paesani
The Journal of Physical Chemistry C 119 (32), 18239-18247, 2015
Mandates: US Department of Energy
Available somewhere: 100
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
Mandates: US National Science Foundation, US Department of Energy, US National …
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
Mandates: US National Science Foundation, US Department of Energy
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
Mandates: US National Science Foundation
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
Mandates: US Department of Energy
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
Mandates: US National Science Foundation, German Research Foundation, UK Engineering …
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
Mandates: US National Science Foundation, US Department of Energy
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