Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui ...

A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions ...

The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both ...

In the course of a reaction it is the shape of the Fukui potential that guides a distant reagent toward the site where an electrophile/nucleophile is willing to accept/ donate charge. In this paper we explore the ...

Fukui matrices considered as the generalization of the concept of Fukui densities are decomposed into their pairing and unpairing contributions within the theory of the reduced density matrices. Their algebraic structure ...

A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...

A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...

In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological analysis allows us to define basins corresponding to different ...