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 paradigm that the properties of the atoms determine the properties of the molecules that
they form is systematically presented. To this end, three types of atomic properties are …

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 …

The HSAB Principle is reviewed, with special emphasis on common misconceptions of its
meaning. The most quantitative way to use it is discussed, along with an analysis of why it …

Interesting correlations between thehardness, polarizability, and size of different systems
like atoms, molecules, metal clusters, and carbon clusters are demonstrated to exist. This …

The development of accurate, computationally tractable methods to model the interactions of
atoms and molecules is a major goal of modern theoretical chemistry. High level first …

We have studied the variation of hardness, polarizability, and valency of molecules during
the course of a chemical reaction. For isomerization reactions, the quantities are calculated …

Analytical second derivatives for combined QM/MM calculations have been formulated and
implemented in the CHARMM program interfaced with the ab initio quantum mechanical …

We performed ab initio molecular orbital (MO) calculations of the response kernel (∂ Q a/∂
V b), which represents the response of the intramolecular charge polarization by external …

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