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/

Internet

http://www.mdpi.com/1422-0067/3/4/237/

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