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All papers authored by William R. Smith

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2020 Braden D. Kelly

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, William R. Smith

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A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges

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Braden D. Kelly

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, William R. Smith

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Alchemical Hydration Free-Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On–the–Fly Polarization Approach

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2018 Braden Kelly

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, William R. Smith

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Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo

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William R. Smith

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, Weikai Qi

Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization

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Nils E. R. Zimmermann

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, Bart Vorselaars

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, Jorge R. Espinosa, David Quigley

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, William R. Smith

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, Eduardo Sanz, Carlos Vega

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, Baron Peters

NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates

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Filip Moučka

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, Jiří Kolafa, Martin Lísal

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, William R. Smith

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Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjarite

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William R. Smith

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, Jiří Kolafa, Filip Moučka

Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions

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2017 William R. Smith

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, Jan Jirsák, Ivo Nezbeda

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, Weikai Qi

Molecular simulation of caloric properties of fluids modelled by force fields with intramolecular contributions: Application to heat capacities

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Allan M. M. Leal

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, Dmitrii A. Kulik, William R. Smith

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, Martin O. Saar

An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling

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2014 Magda Skvorova, William R. Smith

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Molecular-level simulation of bubble and dew points of fluid mixtures and application to refrigerant cycle design

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Susana Figueroa-Gerstenmaier, Martin Lí, Martin Lísal, Ivo Nezbeda, William R. Smith

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, Victor M. Trejos

Prediction of Isoenthalps, Joule-Thomson Coefficients and Joule-Thomson Inversion Curves of Refrigerants by Molecular Simulation

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