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Distributions and averages of molecular conformations
1Institute for Advanced Study, Collegium Budapest, Hungary. mezey@sask.usask.ca
Computers & Chemistry
|January 12, 2001
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.