Issue 18, 2021

Conceptual density functional theory based electronic structure principles

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.

Graphical abstract: Conceptual density functional theory based electronic structure principles

Article information

Article type
Review Article
Submitted
24 dek 2020
Accepted
10 mar 2021
First published
31 mar 2021
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2021,12, 6264-6279

Conceptual density functional theory based electronic structure principles

D. Chakraborty and P. K. Chattaraj, Chem. Sci., 2021, 12, 6264 DOI: 10.1039/D0SC07017C

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