From Density Functional Theory to Conceptual Density Functional Theory and Biosystems

From Density Functional Theory to Conceptual Density Functional Theory and Biosystems

The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness, softness, Fukui function, local version of softness...

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Bibliographic Details
Main Author:	Paul Geerlings
Format:	Article
Language:	English
Published:	MDPI AG 2022-09-01
Series:	Pharmaceuticals
Subjects:	DFT conceptual DFT response functions reactivity descriptors CDFT principles applications
Online Access:	https://www.mdpi.com/1424-8247/15/9/1112

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