List of works - Richard J. Wheatley

A reliable new three-dimensional potential energy surface for H(2)-Kr

scientific article published in February 2005

Active learning in Gaussian process interpolation of potential energy surfaces

scientific article published on 01 November 2018

Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles

scientific article published in January 2009

An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation.

scientific article published on 18 February 2016

An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO

scientific article published on 01 December 2003

Atomic charge densities generated using an iterative stockholder procedure

scientific article published on 01 October 2009

Blueshift and intramolecular tunneling of NH3 umbrella mode in 4He n clusters

scientific article published in November 2007

Calculation of high-order virial coefficients for the square-well potential

scientific article

Calculation of high-order virial coefficients with applications to hard and soft spheres

scientific article published on 14 May 2013

Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to carbon dioxide and methane

scientific article published on 6 April 2012

Covalent bond orders and atomic anisotropies from iterated stockholder atoms

scientific article

Density functional theory of liquid crystals and surface anchoring

scientific article published on 23 December 2005

Density of States Partitioning Method for Calculating the Free Energy of Solids.

scientific article published on 29 November 2012

Electronic spectroscopy of the deuterated isotopomers of the NO.methane molecular complex

scientific article

Erratum: "Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer" [J. Chem. Phys. 134, 134309 (2011)]

scientific article published on 01 November 2016

First principles predictions of thermophysical properties of refrigerant mixtures

scientific article published in March 2011

First-principles calculation of local atomic polarizabilities

scientific article published on 5 October 2007

Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide

scientific article published in March 2010

Intermolecular potential and second virial coefficient of the water-hydrogen complex

scientific article published on 01 January 2004

Intermolecular potential and second virial coefficient of the water-nitrogen complex

scientific article published on 01 March 2007

Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimer

scientific article published in October 2009

Intermolecular potential energy surface and second virial coefficients for the water–CO2 dimer ⬇️

scientific article published on 01 April 2011

Interpolation of intermolecular potentials using Gaussian processes.

scientific article

Inverse power potentials: virial coefficients and a general equation of state

scientific article published in April 2005

Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation

scientific article published on 7 September 2010

Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide

scientific article

Rapid calculation of partition functions and free energies of fluids

scientific article published in November 2011

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

scientific article

Reverse energy partitioning-An efficient algorithm for computing the density of states, partition functions, and free energy of solids

scientific article published in August 2016

The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients.

scientific article published on August 2007

Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients

scientific article published on 01 February 2008

List of works by Richard J. Wheatley

A reliable new three-dimensional potential energy surface for H(2)-Kr

Active learning in Gaussian process interpolation of potential energy surfaces

Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles

An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation.

An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO

Atomic charge densities generated using an iterative stockholder procedure

Blueshift and intramolecular tunneling of NH3 umbrella mode in 4He n clusters

Calculation of high-order virial coefficients for the square-well potential

Calculation of high-order virial coefficients with applications to hard and soft spheres

Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to carbon dioxide and methane

Covalent bond orders and atomic anisotropies from iterated stockholder atoms

Density functional theory of liquid crystals and surface anchoring

Density of States Partitioning Method for Calculating the Free Energy of Solids.

Electronic spectroscopy of the deuterated isotopomers of the NO.methane molecular complex

Erratum: "Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer" [J. Chem. Phys. 134, 134309 (2011)]

First principles predictions of thermophysical properties of refrigerant mixtures

First-principles calculation of local atomic polarizabilities

Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide

Intermolecular potential and second virial coefficient of the water-hydrogen complex

Intermolecular potential and second virial coefficient of the water-nitrogen complex

Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimer

Intermolecular potential energy surface and second virial coefficients for the water–CO2 dimer ⬇️

Interpolation of intermolecular potentials using Gaussian processes.

Inverse power potentials: virial coefficients and a general equation of state

Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation

Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide

Rapid calculation of partition functions and free energies of fluids

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

Reverse energy partitioning-An efficient algorithm for computing the density of states, partition functions, and free energy of solids

The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients.

Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients