Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have
become a powerful tool for the semiquantitative study of organic reactivity. A large number of …

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 …

The use of computational chemistry as a tool in the design and development of organic
corrosion inhibitors has been greatly enhanced by the development of density functional …

Molecular modelling of organic compounds using computational software has emerged as a
powerful approach for theoretical determination of the corrosion inhibition potential of …

Following the pioneering investigations of Bader on the topology of molecular electron
density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) …

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 …

The nucleophilicity N index (J. Org. Chem. 2008, 73, 4615), the inverse of the
electrophilicity,, and the recently proposed inverse of the electrodonating power,,(J. Org …

In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The
new index is defined in terms of the variation of hardness with respect to the external …

The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …

By introducing an electron bath that represents the chemical environment in which a
chemical species is immersed, and by making use of the second-order Taylor series …