Path Integral Calculations of the Free Energies of Hydration of Hydrogen Isotopes (H, D, and Mu)

Huadong Gai; Bruce C. Garrett

doi:10.1021/j100089a045

Path Integral Calculations of the Free Energies of Hydration of Hydrogen Isotopes (H, D, and Mu)

The Journal of Physical Chemistry ◽

10.1021/j100089a045 ◽

1994 ◽

Vol 98 (38) ◽

pp. 9642-9648 ◽

Cited By ~ 16

Author(s):

Huadong Gai ◽

Bruce C. Garrett

Keyword(s):

Path Integral ◽

Hydrogen Isotopes ◽

Free Energies

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

Journal of Chemical Theory and Computation ◽

10.1021/ct300098p ◽

2012 ◽

Vol 8 (5) ◽

pp. 1589-1596 ◽

Cited By ~ 5

Author(s):

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Path Integral ◽

Quantum Mechanical ◽

Free Energies ◽

Local Reference

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

The Journal of Physical Chemistry A ◽

10.1021/jp051742n ◽

2005 ◽

Vol 109 (44) ◽

pp. 10092-10099 ◽

Cited By ~ 25

Author(s):

Vanessa Audette Lynch ◽

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

High Precision ◽

Path Integral ◽

Free Energies

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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

The Journal of Chemical Physics ◽

10.1063/1.1290476 ◽

2001 ◽

Vol 114 (2) ◽

pp. 621 ◽

Cited By ~ 36

Author(s):

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Path Integral ◽

Integral Method ◽

General Scheme ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Free Energies ◽

Mechanical Calculation ◽

Integral Methods ◽

Path Integral Method

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

The Journal of Chemical Physics ◽

10.1063/1.1378043 ◽

2001 ◽

Vol 115 (2) ◽

pp. 652-662 ◽

Cited By ~ 26

Author(s):

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Monte Carlo ◽

Path Integral ◽

Integral Method ◽

Quantum Effects ◽

Free Energies ◽

Monte Carlo Evaluation ◽

Path Integral Method

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Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane

The Journal of Chemical Physics ◽

10.1063/1.4905526 ◽

2015 ◽

Vol 142 (4) ◽

pp. 044105 ◽

Cited By ~ 10

Author(s):

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Path Integral ◽

Heat Capacities ◽

Partition Functions ◽

Feynman Path Integral ◽

Free Energies ◽

Feynman Path ◽

Improved Methods

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

The Journal of Physical Chemistry A ◽

10.1021/jp900834u ◽

2009 ◽

Vol 113 (16) ◽

pp. 4817-4827 ◽

Cited By ~ 13

Author(s):

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Path Integral ◽

Isotopic Fractionation ◽

Chloride Ions ◽

Feynman Path Integral ◽

Free Energies ◽

Feynman Path ◽

Improved Methods

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A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

The Journal of Chemical Physics ◽

10.1063/1.4939869 ◽

2016 ◽

Vol 144 (3) ◽

pp. 034110 ◽

Cited By ~ 1

Author(s):

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Importance Sampling ◽

Path Integral ◽

Sampling Scheme ◽

Partition Functions ◽

Feynman Path Integral ◽

Free Energies ◽

Feynman Path

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Path integral calculation of free energies: Quantum effects on the melting temperature of neon

The Journal of Chemical Physics ◽

10.1063/1.2966006 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064110 ◽

Cited By ~ 21

Author(s):

R. Ramírez ◽

C. P. Herrero ◽

A. Antonelli ◽

E. R. Hernández

Keyword(s):

Melting Temperature ◽

Path Integral ◽

Quantum Effects ◽

Free Energies

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

Chemical Physics Letters ◽

10.1016/j.cplett.2003.07.007 ◽

2003 ◽

Vol 378 (3-4) ◽

pp. 317-322 ◽

Cited By ~ 14

Author(s):

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Path Integral ◽

Quantum Mechanical ◽

Feynman Path Integral ◽

Free Energies ◽

Feynman Path

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

Computer Physics Communications ◽

10.1016/s0010-4655(00)00052-7 ◽

2000 ◽

Vol 128 (1-2) ◽

pp. 446-464 ◽

Cited By ~ 11

Author(s):

Jay Srinivasan ◽

Yuri L. Volobuev ◽

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Monte Carlo ◽

Path Integral ◽

Free Energies ◽

Path Integral Monte Carlo ◽

Chemical Equilibria ◽

Monte Carlo Calculations

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