about
An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation.Density of States Partitioning Method for Calculating the Free Energy of Solids.The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients.Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation.Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide.Covalent bond orders and atomic anisotropies from iterated stockholder atoms.Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimer.Blueshift and intramolecular tunneling of NH3 umbrella mode in 4He n clusters.Interpolation of intermolecular potentials using Gaussian processes.Reverse energy partitioning-An efficient algorithm for computing the density of states, partition functions, and free energy of solids.Calculation of high-order virial coefficients for the square-well potential.Calculation of high-order virial coefficients with applications to hard and soft spheres.Rapid calculation of partition functions and free energies of fluids.First-principles calculation of local atomic polarizabilities.Inverse power potentials: virial coefficients and a general equation of state.A reliable new three-dimensional potential energy surface for H(2)-Kr.Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide.Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to carbon dioxide and methane.First principles predictions of thermophysical properties of refrigerant mixtures.Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles.Redefining the atom: atomic charge densities produced by an iterative stockholder approach.Electronic spectroscopy of the deuterated isotopomers of the NO.methane molecular complex.Active learning in Gaussian process interpolation of potential energy surfacesAn environmental pseudopotential approach to molecular interactions: Implementation in MOLPROIntermolecular potential and second virial coefficient of the water-nitrogen complexIntermolecular potential and second virial coefficient of the water-hydrogen complexTime-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficientsDensity functional theory of liquid crystals and surface anchoringIntermolecular potential energy surface and second virial coefficients for the water-CO2 dimerAtomic charge densities generated using an iterative stockholder procedureErratum: "Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer" [J. Chem. Phys. 134, 134309 (2011)]
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description
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researcher
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name
Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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Richard J. Wheatley
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P1053
K-6598-2015
P106
P1153
7006060490
P21
P31
P3829
P496
0000-0002-2096-7708