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 …

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

In this paper we have analyzed the factors which cause Fukui function (FF) indices to be
negative, when evaluated in condensed form through crude finite difference approximation …

Condensed Fukui function values of a number of closed-shell molecules have been
calculated from Stockholder charges which were obtained using ab initio HF and …

As part of our continuing interest in the connection between chemical reactivity and the
HSAB principle, both globally and locally, we explored via 3-21 G calculations on local and …

In this paper we address the long standing problem regarding the site for gas-phase
protonation in aniline and substituted anilines. Our study reveals that DFT-based reactivity …

O-, NHz, OH, F, CN, NO2, CHO, NH3+, and CHCH2) a better insight into the physical
meaning of these density functional theory related quantities, and the molecular electrostatic …

CONCLUSIONS We may state that DFT based concepts and techniques are of ever
increasing importance in the study of electronic structure and charge distributions of …

The present work focuses on the influence of aromatic stacking on the ability of an aromatic
nitrogen base to accept a hydrogen bond. Substituent effects were studied at the MP2 level …

In this work, we will show that the largest values of the local softness and hardness do not
necessarily correspond to the softest and hardest regions of the molecule, respectively …