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 ...

This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor ...

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 ...

This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of ...

This work deals with the Fukui and dual reactivity descriptors within the framework of the spinpolarized density functional theory. The first and second derivatives of the electron density and the spin density with respect ...