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 theoretical description of charge distribution, and related properties, such as chemical
reactivity descriptors of chemical compounds, has greatly benefited from the development of …

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

Room temperature sodium–sulfur batteries have emerged as promising candidate for
application in energy storage. However, the electrodes are usually obtained through …

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 …

A comprehensive pore transport model is proposed to describe proton diffusion within
Nafion at various hydration levels by incorporating effects of water uptake and various …

It is demonstrated that the chemical hardness of molecules is exactly the screened
interaction energy of the electrons in the frontier (HOMO, LUMO) orbitals, whereas the …

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 …

The exact equations for the variations of the electronic density induced by an adiabatic
external potential are derived to an arbitrary perturbation order in the framework of density …

ACCURATE modeling of the transport properties of weakly ionized gases is important in
several fields, including the aerothermodynamics of entering spacecraft and the study of …