Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity

Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity

Abstract: Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron probabilities, the local information di...

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Bibliographic Details
Main Author:	Roman F. Nalewajski
Format:	Article
Language:	English
Published:	MDPI AG 2002-04-01
Series:	International Journal of Molecular Sciences
Subjects:	Atoms-in-Molecules Density Difference Function Density Functional Theory Donor-Acceptor Systems Electron Densities and Probabilities Electronic Structure Theory Fukui Function Hirshfeld Analysis Information Theory Reactivity Theory Subsystems Surprisal Analysis Thermodynamical Approach
Online Access:	http://www.mdpi.com/1422-0067/3/4/237/

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