Advances in Mathematical Chemistry and Applications

Volume 1

by

Subhash C. Basak, Guillermo Restrepo, José L. Villaveces

DOI: 10.2174/97816080592871140101
eISBN: 978-1-60805-928-7, 2014
ISBN: 978-1-60805-929-4
ISSN: 2542-369X (Print)
ISSN: 2352-7668 (Online)



Indexed in: Book Citation Index, Science Edition, EBSCO.

“Advances in Mathematical Chemistry and Applications, Volume 1” highlights the emerging discipline of mathematical chemistry, or, more...[view complete introduction]
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Conceptual Density Functional Theory of Chemical Reactivity

- Pp. 196-221 (26)

Pratim K. Chattaraj and Debesh R. Roy

Abstract

A rudimentary treatment of density functional theory (DFT) is presented in this article. Various global and local reactivity descriptors are defined within the broad framework of conceptual DFT. A theory of chemical reactivity is developed in terms of these descriptors and the associated electronic structure principles.

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