A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies

A ‘path-by-path’ monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energies

Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials

Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations

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Benchmark calculations of the complete configuration-interaction limit of Born–Oppenheimer diagonal corrections to the saddle points of isotopomers of the H+H2 reaction

artículo científico publicado en 2005

Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases†

Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies

Dynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations

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Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions

artículo científico publicado en 2013

Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3†

artículo científico publicado en 2009

High-Precision Quantum Thermochemistry on Nonquasiharmonic Potentials: Converged Path-Integral Free Energies and a Systematically Convergent Family of Generalized Pitzer−Gwinn Approximations

Improved Methods for Feynman Path Integral Calculations of Vibrational−Rotational Free Energies and Application to Isotopic Fractionation of Hydrated Chloride Ions†

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Kinetic isotope effects for the reactions of muonic helium and muonium with H2.

artículo científico publicado en 2011

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in iso

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements.

artículo científico publicado en 2008

Parallel Fourier Path-Integral Monte Carlo calculations of absolute free energies and chemical equilibria

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

State-Selected Reaction of Muonium with Vibrationally Excited H2

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Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximations

article by Benjamin A. Ellingson et al published 28 August 2006 in Journal of Chemical Physics

Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations.

artículo científico publicado en 2013

Variational reactive scattering calculations: computational optimization strategies

Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane

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