Conceptual density functional theory based electronic structure principles

Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2021) Conceptual density functional theory based electronic structure principles Chemical Science, 12 (18). pp. 6264-6279. ISSN 2041-6520

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Official URL: http://doi.org/10.1039/D0SC07017C

Related URL: http://dx.doi.org/10.1039/D0SC07017C

Abstract

In this review article, we intend to highlight the basic electronic structure principles and various reactivity descriptors as defined within the premise of conceptual density functional theory (CDFT). Over the past several decades, CDFT has proven its worth in providing valuable insights into various static as well as time-dependent physicochemical problems. Herein, having briefly outlined the basics of CDFT, we describe various situations where CDFT based reactivity theory could be employed in order to gain insights into the underlying mechanism of several chemical processes.

Item Type:Article
Source:Copyright of this article belongs to Royal Society of Chemistry
ID Code:133478
Deposited On:29 Dec 2022 04:07
Last Modified:29 Dec 2022 04:07

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