All Stories

  1. Prediction of the thermodynamic properties of high-temperature molten salts

    Article • The Journal of Chemical Physics, April 2022, American Institute of Physics

    Professor William Robert Smith

  2. Improving CO2 Capture by Predictive Computational Methodology

    Article • Journal of Chemical Information and Modeling, August 2021, American Chemical Society (ACS)

    Professor William Robert Smith

  3. Ideal-Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon-Capture Applications

    Article • Journal of Chemical & Engineering Data, March 2021, American Chemical Society (ACS)

    Professor William Robert Smith

  4. Accurately Predicting CO2 Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data

    Article • Industrial & Engineering Chemistry Research, September 2020, American Chemical Society (ACS)

    Professor William Robert Smith

  5. Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

    Article • July 2020, American Chemical Society (ACS)

    Professor William Robert Smith

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

    Article • ACS Omega, July 2020, American Chemical Society (ACS)

    Professor William Robert Smith

  7. A precise, simple and general Basic Le Châtelier Principle based on elementary calculus: What Le Châtelier had in mind?

    Article • Journal of Mathematical Chemistry, June 2020, Springer Science + Business Media

    Professor William Robert Smith

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

    Article • Journal of Chemical Theory and Computation, January 2020, American Chemical Society (ACS)

    Professor William Robert Smith

  9. Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations

    Article • Journal of Chemical & Engineering Data, December 2019, American Chemical Society (ACS)

    Professor William Robert Smith

  10. Foreword

    Article • Molecular Physics, September 2019, Taylor & Francis

    Professor William Robert Smith

  11. An Efficient Molecular Simulation Methodology for Chemical Reaction Equilibria in Electrolyte Solutions: Application to CO2 Reactive Absorption

    Article • The Journal of Physical Chemistry A, April 2019, American Chemical Society (ACS)

    Professor William Robert Smith

  12. Chemical Reaction Stoichiometry: A Key Link between Thermodynamics and Kinetics, and an Excel Implementation

    Article • March 2019, American Chemical Society (ACS)

    Professor William Robert Smith

  13. Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo

    Article • Molecular Physics, November 2018, Taylor & Francis

    Professor William Robert Smith

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

    Article • ACS Central Science, August 2018, American Chemical Society (ACS)

    Professor William Robert Smith

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

    Article • The Journal of Chemical Physics, June 2018, American Institute of Physics

    Nils Edvin Richard Zimmermann, Professor William Robert Smith

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

    Article • The Journal of Chemical Physics, June 2018, American Institute of Physics

    Professor William Robert Smith

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

    Article • Fluid Phase Equilibria, June 2018, Elsevier

    Professor William Robert Smith

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

    Article • The Journal of Chemical Physics, July 2017, American Institute of Physics

    Professor William Robert Smith

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

    Article • Pure and Applied Chemistry, May 2017, De Gruyter

    Professor William Robert Smith

  20. Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl

    Article • Fluid Phase Equilibria, January 2016, Elsevier

    Professor William Robert Smith

  21. Reminiscences about Tomáš Boublík, Ivo Nezbeda and the Liblice Meetings on the Statistical Mechanics of Liquids

    Article • Molecular Physics, April 2015, Taylor & Francis

    Professor William Robert Smith

  22. Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields

    Article • Journal of Chemical Theory and Computation, April 2015, American Chemical Society (ACS)

    Professor William Robert Smith

  23. Application of molecular simulations: Insight into liquid bridging and jetting phenomena

    Article • Condensed Matter Physics, January 2015, Institute for Condensed Matter Physics

    Professor William Robert Smith

  24. Prediction of isoenthalps, Joule–Thomson Coefficients and Joule–Thomson inversion curves of refrigerants by molecular simulation

    Article • Fluid Phase Equilibria, August 2014, Elsevier

    Professor William Robert Smith

  25. Molecular Simulation for Thermodynamic Properties and Process Modeling of Refrigerants

    Article • Journal of Chemical & Engineering Data, July 2014, American Chemical Society (ACS)

    Professor William Robert Smith

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

    Article • International Journal of Refrigeration, June 2014, Elsevier

    Professor William Robert Smith

  27. Computationally efficient Monte Carlo simulations for polarisable models: multi-particle move method for water and aqueous electrolytes

    Article • Molecular Simulation, December 2013, Taylor & Francis

    Professor William Robert Smith

  28. Molecular Force Field Development for Aqueous Electrolytes: 1. Incorporating Appropriate Experimental Data and the Inadequacy of Simple Electrolyte Force Fields Based on Lennard-Jones and Point Charge Interactions with Lorentz–Berthelot Rules

    Article • Journal of Chemical Theory and Computation, October 2013, American Chemical Society (ACS)

    Professor William Robert Smith

  29. Thermodynamic Consistency Testing for Molecular-Level Computer Simulations

    Article • The Journal of Chemical Physics, September 2013, American Institute of Physics

    William R. Smith, Professor William Robert Smith

  30. The Inadequacy of a Simple Electrolyte Force Field Model

    Article • The Journal of Chemical Physics, April 2013, American Institute of Physics

    William R. Smith, Professor William Robert Smith

  31. Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid

    Article • The Journal of Physical Chemistry, May 2012, American Chemical Society (ACS)

    Professor William Robert Smith

  32. Clean hydrogen production with the Cu–Cl cycle – Progress of international consortium, I: Experimental unit operations

    Article • International Journal of Hydrogen Energy, December 2011, Elsevier

    Professor William Robert Smith

  33. Clean hydrogen production with the Cu–Cl cycle – Progress of international consortium, II: Simulations, thermochemical data and materials

    Article • International Journal of Hydrogen Energy, December 2011, Elsevier

    Professor William Robert Smith

  34. Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl

    Article • The Journal of Physical Chemistry, May 2011, American Chemical Society (ACS)

    Professor William Robert Smith

  35. Canada’s program on nuclear hydrogen production and the thermochemical Cu–Cl cycle

    Article • International Journal of Hydrogen Energy, October 2010, Elsevier

    Professor William Robert Smith

  36. Addition to Letter from DeKock and Brandsen about Balancing Redox Equations

    Article • Journal of Chemical Education, April 2010, American Chemical Society (ACS)

    Professor William Robert Smith

  37. Refrigeration cycle design for refrigerant mixtures by molecular simulation

    Article • Collection of Czechoslovak Chemical Communications, January 2010, Institute of Organic Chemistry & Biochemistry

    Professor William Robert Smith

  38. Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo. II. Supramolecular diblock copolymers

    Article • The Journal of Chemical Physics, March 2009, American Institute of Physics

    Professor William Robert Smith

  39. Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons

    Article • Fluid Phase Equilibria, October 2008, Elsevier

    Professor William Robert Smith

  40. Simulation of Chemical Potentials and Phase Equilibria in Two- and Three-Dimensional Square-Well Fluids:  Finite Size Effects

    Article • The Journal of Physical Chemistry, March 2008, American Chemical Society (ACS)

    Professor William Robert Smith

  41. Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†

    Article • Molecular Simulation, February 2008, Taylor & Francis

    Professor William Robert Smith

  42. Fortran codes for the correlation functions of hard sphere fluids

    Article • Molecular Physics, January 2008, Taylor & Francis

    Professor William Robert Smith

  43. New Approximate Analytical Formula for the Solute-Solvent Contact Distribution Function in an Infinitely Dilute Binary Hard-Sphere Mixture

    Article • Collection of Czechoslovak Chemical Communications, January 2008, Institute of Organic Chemistry & Biochemistry

    Professor William Robert Smith

  44. Molecular-level computer simulation of a vapor-compression refrigeration cycle

    Article • Fluid Phase Equilibria, October 2007, Elsevier

    Professor William Robert Smith

  45. Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo. I. Polydispersed polymer systems

    Article • The Journal of Chemical Physics, October 2006, American Institute of Physics

    Professor William Robert Smith

  46. Molecular-level Monte Carlo simulation at fixed entropy

    Article • Chemical Physics Letters, August 2006, Elsevier

    Professor William Robert Smith

  47. Educating the Next Generation of Energy Professionals

    Article • May 2006, Institute of Electrical & Electronics Engineers (IEEE)

    Professor William Robert Smith

  48. Chemical reaction equilibrium in nanoporous materials: NO dimerization reaction in carbon slit nanopores

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Professor William Robert Smith

  49. Effects of Confinement on Chemical Reaction Equilibrium in Nanoporous Materials

    Article • January 2006, Springer Science + Business Media

    Professor William Robert Smith

  50. Monte Carlo adiabatic simulation of equilibrium reacting systems: The ammonia synthesis reaction

    Article • Fluid Phase Equilibria, August 2005, Elsevier

    Professor William Robert Smith, Magdalena Bendová

  51. Molecular Simulations of Aqueous Electrolyte Solubility:  1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase

    Article • The Journal of Physical Chemistry, June 2005, American Chemical Society (ACS)

    Professor William Robert Smith

  52. Analysis of Henry’s constant for carbon dioxide in water via Monte Carlo simulation

    Article • Fluid Phase Equilibria, February 2005, Elsevier

    Professor William Robert Smith

  53. Analysis of Henry’s constant for carbon dioxide in water via Monte Carlo simulation

    Article • Fluid Phase Equilibria, December 2004, Elsevier

    Professor William Robert Smith

  54. Dual control cell reaction ensemble molecular dynamics: A method for simulations of reactions and adsorption in porous materials

    Article • The Journal of Chemical Physics, September 2004, American Institute of Physics

    Professor William Robert Smith

  55. Vapor−Liquid Equilibria in Five-Site (TIP5P) Models of Water

    Article • The Journal of Physical Chemistry, May 2004, American Chemical Society (ACS)

    Professor William Robert Smith

  56. On the calculation of the critical temperature from the second virial coefficient

    Article • Fluid Phase Equilibria, February 2004, Elsevier

    Professor William Robert Smith

  57. Direct molecular-level Monte Carlo simulation of Joule—Thomson processes

    Article • Molecular Physics, September 2003, Taylor & Francis

    Professor William Robert Smith

  58. Computer simulation of cavity pair distribution functions of hard spheres in a hard slit pore

    Article • Molecular Physics, March 2003, Taylor & Francis

    Professor William Robert Smith

  59. Binary hard-sphere solute-solvent radial distribution function in the colloidal limit: exact calculation from an equation of state

    Article • Molecular Physics, September 2002, Taylor & Francis

    Professor William Robert Smith

  60. New accurate binary hard sphere mixture radial distribution functions at contact and a new equation of state

    Article • Molecular Physics, September 2002, Taylor & Francis

    Professor William Robert Smith

  61. REMC computer simulations of the thermodynamic properties of argon and air plasmas

    Article • Molecular Physics, August 2002, Taylor & Francis

    Professor William Robert Smith

  62. Direct Monte Carlo simulation methods for nonreacting and reacting systems at fixed total internal energy or enthalpy

    Article • July 2002, American Physical Society (APS)

    Professor William Robert Smith

  63. Calculation of binary hard-sphere mixture radial distribution functions at contact from an equation of state

    Article • The Journal of Chemical Physics, July 2002, American Institute of Physics

    Professor William Robert Smith

  64. Accurate vapour–liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method

    Article • Fluid Phase Equilibria, May 2001, Elsevier

    Professor William Robert Smith

  65. Molecular simulation of multicomponent reaction and phase equilibria in MTBE ternary system

    Article • AIChE Journal, April 2000, Wiley

    Professor William Robert Smith

  66. Computer simulation of the thermodynamic properties of high-temperature chemically-reacting plasmas

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Professor William Robert Smith

  67. Accurate Computer Simulation of Phase Equilibrium for Complex Fluid Mixtures. Application to Binaries Involving Isobutene, Methanol, Methyl tert-Butyl Ether, and n-Butane

    Article • The Journal of Physical Chemistry, November 1999, American Chemical Society (ACS)

    Professor William Robert Smith

  68. The SP-MC computer simulation method for calculating the chemical potential of the square-well fluid

    Article • Molecular Physics, March 1999, Taylor & Francis

    Professor William Robert Smith

  69. Global phase diagrams of model and real binary fluid mixtures Part II. Non-Lorentz–Berthelot mixtures of attractive hard spheres

    Article • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry

    Professor William Robert Smith

  70. Generalized thermodynamic perturbation theory for polyatomic fluid mixtures. I. Formulation and results for chemical potentials

    Article • The Journal of Chemical Physics, July 1998, American Institute of Physics

    Professor William Robert Smith

  71. Modifications of the SP-MC method for the computer simulation of chemical potentials: ternary mixtures of fused hard sphere fluids

    Article • Molecular Physics, June 1998, Taylor & Francis

    Professor William Robert Smith

  72. Global phase diagrams of model and real binary fluid mixtures: Lorentz–Berthelot mixture of attractive hard spheres

    Article • Fluid Phase Equilibria, May 1998, Elsevier

    Professor William Robert Smith

  73. On the geometry of chemical reaction and phase equilibria

    Article • Fluid Phase Equilibria, April 1996, Elsevier

    Professor William Robert Smith

  74. Computer simulation of the chemical potentials of fused hard sphere diatomic fluids

    Article • Chemical Physics Letters, December 1995, Elsevier

    Professor William Robert Smith

  75. A new geometrically based integral equation hierarchy for fluids of hard-sphere systems

    Article • Molecular Physics, May 1995, Taylor & Francis

    Professor William Robert Smith

  76. A new geometrically based integral equation hierarchy for hard-sphere systems

    Article • Molecular Physics, December 1994, Taylor & Francis

    Professor William Robert Smith

  77. Scaled Particle Theory and the Efficient Calculation of the Chemical Potential of Hard Spheres in the NVT Ensemble

    Article • Molecular Simulation, January 1994, Taylor & Francis

    Professor William Robert Smith

  78. Two new exact criteria for hard-sphere mixtures

    Article • Molecular Physics, December 1993, Taylor & Francis

    Professor William Robert Smith

  79. An accurate integral equation for molecular fluids

    Article • Molecular Physics, August 1993, Taylor & Francis

    Professor William Robert Smith

  80. Integral equation and computer simulation studies of hard spheres in a slit pore

    Article • Molecular Physics, April 1993, Taylor & Francis

    Professor William Robert Smith

  81. Theory of the glass transition and the amorphous state

    Article • Molecular Physics, March 1992, Taylor & Francis

    Professor William Robert Smith

  82. An accurate integral equation for molecular fluids

    Article • Molecular Physics, October 1991, Taylor & Francis

    Professor William Robert Smith

  83. An accurate integral equation for molecular fluids

    Article • Molecular Physics, October 1991, Taylor & Francis

    Professor William Robert Smith

  84. An accurate integral equation for molecular fluids

    Article • Molecular Physics, June 1991, Taylor & Francis

    Professor William Robert Smith

  85. An accurate integral equation for molecular fluids.

    Article • Molecular Physics, May 1991, Taylor & Francis

    Professor William Robert Smith

  86. Prediction of the amorphous structure of the hard sphere system up to random close packing

    Article • Molecular Physics, January 1991, Taylor & Francis

    Professor William Robert Smith

  87. The Ornstein-Zernike equation for hard spheres near a hard wall

    Article • Molecular Physics, January 1991, Taylor & Francis

    Professor William Robert Smith

  88. Monte Carlo study of hard-body fluids at a hard wall: pure fluids and mixtures of spheres, heteronuclear dumbbells and linear triatomics

    Article • Molecular Physics, December 1990, Taylor & Francis

    Professor William Robert Smith

  89. Analysis of binding in macromolecular complexes: A generalized numerical approach

    Article • Analytical Biochemistry, December 1990, Elsevier

    Professor William Robert Smith

  90. Non-spherical bridge function theory of molecular fluids

    Article • Molecular Physics, March 1990, Taylor & Francis

    Professor William Robert Smith

  91. Calculated equilibria for the alkene and alcohol aromatization processes

    Article • Applied Catalysis, September 1989, Elsevier

    Professor William Robert Smith

  92. Phase equilibria in model binary mixtures I. Dipolar hard spheres of equal size

    Article • Fluid Phase Equilibria, February 1989, Elsevier

    Professor William Robert Smith

  93. The RAM perturbation theory for molecular fluid mixtures

    Article • Molecular Physics, October 1987, Taylor & Francis

    Professor William Robert Smith

  94. Computer simulation studies of molecular fluid mixtures

    Article • Molecular Physics, June 1985, Taylor & Francis

    Professor William Robert Smith

  95. The site-site pair correlation functions of molecular fluids

    Article • Molecular Physics, July 1984, Taylor & Francis

    Professor William Robert Smith

  96. The RAM perturbation theory for inhomogeneous molecular fluids: Hard dumbbells at a hard wall

    Article • Chemical Physics Letters, May 1984, Elsevier

    Professor William Robert Smith

  97. Perturbation theories for molecular fluids

    Article • Molecular Physics, June 1982, Taylor & Francis

    Professor William Robert Smith

  98. A mathematical model for senescence in metazoans

    Article • Mechanisms of Ageing and Development, March 1982, Elsevier

    Professor William Robert Smith

  99. The site-site correlation functions of molecular fluids

    Article • Molecular Physics, February 1982, Taylor & Francis

    Professor William Robert Smith

  100. Perturbation theories for molecular fluids

    Article • Molecular Physics, October 1981, Taylor & Francis

    Professor William Robert Smith

  101. Monte Carlo simulation results for the full pair correlation function of the hard dumbell fluid

    Article • Molecular Physics, August 1981, Taylor & Francis

    Professor William Robert Smith

  102. Computation of the pair correlation function of a repulsive finite-intercept hard-core simple fluid

    Article • Chemical Physics Letters, August 1981, Elsevier

    Professor William Robert Smith

  103. The response of ecosystems to external perturbations

    Article • Mathematical Biosciences, August 1981, Elsevier

    Professor William Robert Smith

  104. The use of a site-centred coordinate system in the statistical mechanics of site-interaction molecular fluids

    Article • Chemical Physics Letters, July 1981, Elsevier

    Professor William Robert Smith

  105. Perturbation theories for molecular fluids

    Article • Molecular Physics, June 1980, Taylor & Francis

    Professor William Robert Smith

  106. Hypothalamic regulation of pituitary secretion of luteinizing hormone—II feedback control of gonadotropin secretion

    Article • The Bulletin of Mathematical Biophysics, January 1980, Springer Science + Business Media

    Professor William Robert Smith

  107. The ram perturbation theory and the hard dumbbell fluid

    Article • Chemical Physics Letters, June 1979, Elsevier

    Professor William Robert Smith

  108. Application of the hypernetted chain approximation to the electric double layer at a charged planar interface

    Article • Chemical Physics Letters, May 1979, Elsevier

    Professor William Robert Smith

  109. Conjectures on fluids of hard spherocylinders, dumbells, and spheres

    Article • Molecular Physics, March 1979, Taylor & Francis

    Professor William Robert Smith

  110. Exact analytical formulas for the distribution functions of charged hard spheres in the mean spherical approximation

    Article • Journal of Statistical Physics, August 1978, Springer Science + Business Media

    Professor William Robert Smith

  111. Perturbation theory for the radial distribution functions of dipolar and quadrupolar hard-sphere fluids

    Article • Molecular Physics, April 1978, Taylor & Francis

    Professor William Robert Smith

  112. Reference system selection and average Mayer-function perturbation theory for molecular fluids

    Article • Faraday Discussions of the Chemical Society, January 1978, Royal Society of Chemistry

    Professor William Robert Smith

  113. Optimal exploitation of a multi-species community

    Article • Mathematical Biosciences, January 1977, Elsevier

    Professor William Robert Smith

  114. Hypothalamic regulation of pituitary secretion of luteinizing hormone

    Article • The Bulletin of Mathematical Biophysics, July 1976, Springer Science + Business Media

    Professor William Robert Smith

  115. A perturbation expansion for the pair distribution function of fluids with non-central forces

    Article • Chemical Physics Letters, June 1976, Elsevier

    Professor William Robert Smith

  116. Perturbation theory and the radial distribution function of fluids with nonspherical potentials

    Article • Chemical Physics Letters, November 1975, Elsevier

    Professor William Robert Smith

  117. Thermodynamics of dipolar hard sphere mixtures

    Article • Chemical Physics Letters, September 1974, Elsevier

    Professor William Robert Smith

  118. A simple theory of liquid—solid phase transitions

    Article • Chemical Physics Letters, August 1973, Elsevier

    Professor William Robert Smith

  119. Perturbation calculation of the distribution functions of mixtures of hard spheres

    Article • Molecular Physics, October 1972, Taylor & Francis

    Professor William Robert Smith

  120. Statistical-mechanical perturbation theory for liquid metals

    Article • Physics Letters A, September 1972, Elsevier

    Professor William Robert Smith

  121. Effective pair potentials in fluids in the presence of three-body forces. II

    Article • Molecular Physics, January 1971, Taylor & Francis

    Professor William Robert Smith

  122. Perturbation theory and conformal solutions

    Article • Molecular Physics, January 1971, Taylor & Francis

    Professor William Robert Smith

  123. Analytical representation of the Percus-Yevick hard-sphere radial distribution function

    Article • Molecular Physics, September 1970, Taylor & Francis

    Professor William Robert Smith

  124. Pair and triplet interactions in argon

    Article • Molecular Physics, December 1969, Taylor & Francis

    Professor William Robert Smith

  125. Calculating complex chemical equilibria by an improved reaction-adjustment method

    Article • The Canadian Journal of Chemical Engineering, August 1968, Wiley

    Professor William Robert Smith

  126. Three-Body Forces in Dense Systems

    Article • Physical Review Letters, July 1968, American Physical Society (APS)

    Professor William Robert Smith

  127. On the two-derative method of optimization

    Article • The Canadian Journal of Chemical Engineering, December 1967, Wiley

    Professor William Robert Smith