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Career

· Professor, Chemistry and Biochemistry, UCSD

Publications (258)

Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient.
Journal of Chemical Theory and Computation · 2014
449
cited
Development of a "First Principles" Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters.
Journal of Chemical Theory and Computation · 2014
376
cited
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
Chemical Reviews · 2016
365
cited
Development of a "First-Principles" Water Potential with Flexible Monomers. III. Liquid Phase Properties.
Journal of Chemical Theory and Computation · 2014
334
cited
Special pair dance and partner selection: elementary steps in proton transport in liquid water.
Journal of Physical Chemistry B · 2008
290
cited
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice.
Journal of Chemical Physics · 2016
279
cited
Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics.
Journal of Chemical Theory and Computation · 2015
215
cited
An improved multistate empirical valence bond model for aqueous proton solvation and transport.
Journal of Physical Chemistry B · 2008
214
cited
An accurate and simple quantum model for liquid water.
Journal of Chemical Physics · 2006
199
cited
The properties of water: insights from quantum simulations.
Journal of Physical Chemistry B · 2009
199
cited
Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions.
Accounts of Chemical Research · 2016
171
cited
Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum.
Journal of the American Chemical Society · 2016
169
cited
Proton Transport in a Highly Conductive Porous Zirconium-Based Metal-Organic Framework: Molecular Insight.
Angewandte Chemie · 2016
163
cited
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.
Journal of Chemical Physics · 2018
162
cited
Quantum effects in liquid water from an ab initio-based polarizable force field.
Journal of Chemical Physics · 2007
156
cited
Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice.
Journal of the American Chemical Society · 2017
152
cited
MIL-101(Fe) as a lithium-ion battery electrode material: a relaxation and intercalation mechanism during lithium insertion
2015
140
cited
The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both.
Journal of the American Chemical Society · 2012
138
cited
Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase.
Journal of Physical Chemistry Letters · 2012
137
cited
Ice-Nucleating and Antifreeze Proteins Recognize Ice through a Diversity of Anchored Clathrate and Ice-like Motifs.
Journal of the American Chemical Society · 2018
136
cited
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