1.2k citations · 1.2k across the 9 of their papers we have counts for
9 papers
Simulations of water and hydrophobic hydration using a neural network potential
Alexander S. Lyons, Steven W. Rick
Using a neural network potential (ANI-1ccx) generated from quantum data on a large data set of molecules and pairs of molecules, isothermal, constant volume simulations demonstrate…
Ion clustering in aqueous salt solutions near the liquid/vapor interface
J. D. Smith, S. W. Rick
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations u…
The role of attractive interactions in the dynamics of molecules in liquids
X. You, L. R. Pratt, S. W. Rick
The friction kernel (or memory function) characterizing single-molecule dynamics in strongly bound liquids exhibits two distinct relaxations with the longer time-scale relax…
Interfaces of Propylene Carbonate
Xinli You, Mangesh I. Chaudhari, Lawrence R. Pratt +3
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the…
The Influence of Electrostatic Truncation on Simulations of Polarizable Systems
Steven W. Rick
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several dif…
Electrostatic potentials and free energies of solvation of polar and charged molecules
Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia +2
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary cond…
Dynamical Fluctuating Charge Force Fields: Application to Liquid Water
Steven W. Rick, Steven J. Stuart, B. J. Berne
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for tr…
Vibrational States of the Hydrogen Isotopes on Pd(111)
Steven W. Rick, J. D. Doll
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anhar…
The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics
Steven W. Rick, B. J. Berne
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the so…