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Torsional anharmonicity in the conformational thermodynamics of flexible molecules

Abstract:

We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation. The new algorithm overcomes the previous limitations of the TPIMC method by including the thermodynamic contributions of non-torsional vibrational modes and by affordably incorporating the ab initio calculation of conformer electronic energies, and it improves the c...

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Publication status:
Published

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Publisher copy:
10.1080/00268970500096145

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
MOLECULAR PHYSICS
Volume:
103
Issue:
11-12
Pages:
1573-1578
Publication date:
2005-06-10
DOI:
EISSN:
1362-3028
ISSN:
0026-8976
Source identifiers:
39552
Language:
English
Pubs id:
pubs:39552
UUID:
uuid:c7d5bbf6-d27b-4e63-b6c9-725b02dc2eb9
Local pid:
pubs:39552
Deposit date:
2013-11-17

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