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 …

This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …

Prompted by a recent paper by Maynard and co-workers (Maynard, AT; Huang, M.; Rice,
WG; Covel, DG Proc. Natl. Acad. Sci. USA 1998, 95, 11578), we propose that a specific …

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

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 Fukui function, f (→), was proposed as a tool for deducing the relative reactivity of
different positions in a molecule by Parr and Yang in 1984. Herein we sketch the theory of …

A simple formalism to obtain regional Fukui functions is presented. The model is based on
an exact relationship between this local reactivity descriptor and the frontier molecular …

A comprehensive analysis is presented for the acid-base double-exchange reaction as well
as the associated acid-displacement and base-displacement “half-reactions” with the goal of …

The dependence of molecular properties on the chemical hardness is explored. As the
chemical hardness of a molecule increases, its size and polarizability typically decrease and …