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 …

Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a
molecule is critically investigated, and several difficulties are highlighted. It is shown that …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

When a molecule is in the presence of a chemical reagent, the external potential and the
number of electrons in the molecule change. This leads to perturbative perspectives on …

Four molecules that have been proven to act as corrosion inhibitors of mild steel in acidic
media are studied. The inhibitive efficiency of these molecules is explained by means of …

The dependence of molecular properties on the chemical hardness is explored. As the
chemical hardness of a molecule increases, its size and polarizability typically decrease and …

A mathematical analysis reveals that dual descriptor is a more accurate tool than
nucleophilic and electrophilic Fukui functions. Although Fukui function has the capability of …

Many population analysis methods are based on the precept that molecules should be built
from fragments (typically atoms) that maximally resemble the isolated fragment. The …

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