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 …

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 …

Aromaticity is a key concept in physical organic chemistry. 1-4 It has been shown to be a
useful quantity in the rationalization of structure, stability, and reactivity of many molecules …

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 …

In this article, we analyze the stability, reactivity, and possible aromatic behavior of two
recently reported clusters (Reveles, JU; Khanna, SN; Roach, PJ; Castleman, AW, Jr. Proc …

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

Hardness and electrophilicity values for several molecules involved in different chemical
reactions are calculated at various levels of theory and by using different basis sets. Effects …

The interest in the study of small metal clusters has grown considerably in the last years
because new experimental and theoretical techniques have been developed allowing …

Global reactivity and local selectivity profiles such as electronegativity, hardness,
polarizability, electrophilicity index, condensed Fukui function, and local electrophilic power …