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Journal article

Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules

Abstract:: The torsional PIMC technique for the calculation of the absolute free energy is introduced and applied to the molecules ethane, n-butane, n-octane, and enkephalin. The quantum contributions to torsional degrees of freedom are treated in a fashion that converges systematically to the exact result. Utilization of a novel importance sampling distribution based on a model system of uncoupled free rotors and harmonic oscillators enables direct evaluation of the molecular partition function from wh...
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Publication status:: Published

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APA Style

Miller, T., & Clary, D. (2003). Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules. JOURNAL OF CHEMICAL PHYSICS, 119(1), 68–76.

MLA Style

Miller, T., and D. Clary. “Torsional Path Integral Monte Carlo Method for Calculating the Absolute Quantum Free Energy of Large Molecules.” JOURNAL OF CHEMICAL PHYSICS, vol. 119, no. 1, 2003, pp. 68–76.

Chicago Style

Miller, T, and D Clary. 2003. “Torsional Path Integral Monte Carlo Method for Calculating the Absolute Quantum Free Energy of Large Molecules.” JOURNAL OF CHEMICAL PHYSICS 119 (1): 68–76.
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Publisher copy:: 10.1063/1.1568727

Authors

+ Miller, T More by this author

Role:

Author

+ Clary, D More by this author

Institution:

University of Oxford

Division:

MPLS

Department:

Chemistry

Sub department:

Physical & Theoretical Chem

Role:

Author

Bibliographic Details

Journal:: JOURNAL OF CHEMICAL PHYSICS
Volume:: 119
Issue:: 1
Pages:: 68-76
Publication date:: 2003-07-01
DOI:: 10.1063/1.1568727
ISSN:: 0021-9606

Item Description

Language:: English
Pubs id:: pubs:38636
UUID:: uuid:3e323c7c-fe96-43c5-a3f0-a9f6643e00b9
Local pid:: pubs:38636
Source identifiers:: 38636
Deposit date:: 2013-11-17

Terms of use

Copyright date:: 2003

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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