Articles with public access mandates - William R. SmithLearn more
Not available anywhere: 8
Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions
WR Smith, I Nezbeda, J Kolafa, F Moučka
Fluid Phase Equilibria 466, 19-30, 2018
Mandates: Natural Sciences and Engineering Research Council of Canada
Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite …
F Moučka, J Kolafa, M Lísal, WR Smith
The Journal of chemical physics 148 (22), 222832, 2018
Mandates: Natural Sciences and Engineering Research Council of Canada, European Commission
An Efficient Molecular Simulation Methodology for Chemical Reaction Equilibria in Electrolyte Solutions: Application to CO2 Reactive Absorption
J Noroozi, WR Smith
The Journal of Physical Chemistry A 123 (18), 4074-4086, 2019
Mandates: Natural Sciences and Engineering Research Council of Canada
Accurately Predicting CO2 Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data
J Noroozi, WR Smith
Industrial & Engineering Chemistry Research 59 (40), 18254-18268, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada, Agence …
Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations
J Noroozi, WR Smith
Journal of Chemical & Engineering Data 65 (3), 1358-1368, 2019
Mandates: Natural Sciences and Engineering Research Council of Canada
Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo
B Kelly, WR Smith
Molecular Physics 117 (20), 2778-2785, 2019
Mandates: Natural Sciences and Engineering Research Council of Canada
Analytical representation of the density derivative of the Percus–Yevick hard-sphere radial distribution function
BD Kelly, WR Smith, D Henderson
Molecular Physics 114 (16-17), 2446-2450, 2016
Mandates: Natural Sciences and Engineering Research Council of Canada
A precise, simple and general Basic Le Châtelier Principle based on elementary calculus: What Le Châtelier had in mind?
WR Smith
Journal of Mathematical Chemistry 58 (8), 1548-1570, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada
Available somewhere: 13
Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
I Nezbeda, F Moučka, WR Smith
Molecular Physics 114 (11), 1665-1690, 2016
Mandates: Natural Sciences and Engineering Research Council of Canada
NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates
N Zimmermann, B Vorselaars, JR Espinosa, D Quigley, WR Smith, E Sanz, ...
The Journal of chemical physics 148 (22), 2018
Mandates: US Department of Energy, Natural Sciences and Engineering Research Council …
Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl
WR Smith, F Moučka, I Nezbeda
Fluid Phase Equilibria 407, 76-83, 2016
Mandates: Natural Sciences and Engineering Research Council of Canada
Molecular simulation of chemical reaction equilibrium by computationally efficient free energy minimization
WR Smith, W Qi
ACS central science 4 (9), 1185-1193, 2018
Mandates: Natural Sciences and Engineering Research Council of Canada
Alchemical hydration free-energy calculations using molecular dynamics with explicit polarization and induced polarity decoupling: an On–the–Fly polarization approach
BD Kelly, WR Smith
Journal of chemical theory and computation 16 (2), 1146-1161, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada
Force-Field-Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post-Combustion CO2 Capture
J Noroozi, WR Smith
Journal of Chemical Information and Modeling 61 (9), 4497-4513, 2021
Mandates: Natural Sciences and Engineering Research Council of Canada, Agence …
A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges
BD Kelly, WR Smith
ACS omega 5 (28), 17170-17181, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada
Molecular simulation of caloric properties of fluids modelled by force fields with intramolecular contributions: Application to heat capacities
WR Smith, J Jirsák, I Nezbeda, W Qi
The Journal of chemical physics 147 (3), 034508, 2017
Mandates: Natural Sciences and Engineering Research Council of Canada
Ideal-Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon-Capture Applications
N Hatefi, WR Smith
Journal of Chemical & Engineering Data 66 (4), 1592-1599, 2021
Mandates: Natural Sciences and Engineering Research Council of Canada, Agence …
Inverse chemical equilibrium problems: General formulation and algorithm
AMM Leal, WR Smith
Chemical Engineering Science 252, 117162, 2022
Mandates: Swiss National Science Foundation, Natural Sciences and Engineering Research …
Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl
L Tran, J Škvára, WR Smith
The Journal of Chemical Physics 156 (14), 144501, 2022
Mandates: Natural Sciences and Engineering Research Council of Canada, Agence …
Chemical Reaction Stoichiometry: A Key Link between Thermodynamics and Kinetics, and an Excel Implementation
L Glasser, W Smith
ChemRxiv, 2019
Mandates: Natural Sciences and Engineering Research Council of Canada
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