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 …

Within the context of reactivity descriptors known in conceptual DFT, the linear response
function (χ (r, r′)) remained nearly unexploited. Although well known, in its time dependent …

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 …

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 …

When a molecule is in the presence of a chemical reagent, the external potential and the
number of electrons in the molecule change. This leads to perturbative perspectives on …

A critical comparison among recently proposed methods for evaluating the condensed Fukui
function neglecting relaxation effects is presented. The sign of the condensed Fukui function …

A mathematical analysis reveals that dual descriptor is a more accurate tool than
nucleophilic and electrophilic Fukui functions. Although Fukui function has the capability of …