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 …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

This review aims to be a comprehensive, authoritative, critical, and accessible review of
general interest to the chemistry community; because the electrophilicity index is a very …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

Conceptual density functional theory provides a method for analyzing the chemical reactivity
in terms of different global reactivity descriptors including electrophilicity and their local …

In this work an alternative to the analysis of the Fukui function will be presented and
compared with the traditional condensed function. The topological analysis allows us to …

In the first paper of this series, the authors derived an expression for the interaction energy
between two reagents in terms of the chemical reactivity indicators that can be derived from …

This report describes the recent works on Conceptual Density Functional Theory (DFT)
based reactivity descriptors used to predict the regioselectivity of large systems …

Conceptual density-functional theory (DFT) provides a mathematical framework for using
changes of the electron density to understand chemical reactions and chemical reactivity …

Standard ab initio molecular orbital theory and density functional theory calculations have
been used to calculate absolute one-electron reduction potentials of several para-quinones …