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Computers & Chemistry
Volume 25, Issue 1, January 2001, Pages 69-75
 
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doi:10.1016/S0097-8485(00)00089-9    How to Cite or Link Using DOI (Opens New Window)
Copyright © 2001 Elsevier Science Ltd. All rights reserved.

Distributions and averages of molecular conformations

Paul G. MezeyCorresponding Author Contact Information, E-mail The Corresponding Author, a, b

a Institute for Advanced Study, Collegium Budapest, Szentháromság u. 2, 1014 Budapest, Hungary b Mathematical Chemistry Research Unit, Department of Chemistry and Department of Mathematics and Statistics, University of Saskatchewan, 110 Science Place, Saskatoon, Sask., Canada S7N 5C9

Received 1 March 2000;
revised 22 March 2000;
accepted 26 June 2000.
Available online 22 December 2000.

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Abstract

A computational technique is proposed for the study of electron density variations within a distribution of molecular conformations. These variations are defined in terms of the deviations of individual electron densities from the average density associated with the average of conformations within a conformational range of a molecule.

Author Keywords: Molecular conformations; Electron density variations; Distributions

Article Outline

1. Introduction
2. Electron density averaging for a family of nuclear arrangements
3. A measure of electron density variations with respect to a distribution of molecular conformations
4. Summary
Acknowledgements
References

Computers & Chemistry
Volume 25, Issue 1, January 2001, Pages 69-75
 
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