In recent years conceptual density functional theory offered a perspective for the
interpretation/prediction of experimental/theoretical reactivity data on the basis of a series of …

The prediction of reactivity is one of the long‐standing objectives of chemistry, contributing to
enforce the link between theory and experiment. In particular, the regioselectivity of aromatic …

The problem of negative electronic populations and of occupation numbers greater than 2
has plagued Mulliken Population Analysis since the very beginning. Through the analysis of …

A simple formalism devised to calculate the condensed-to-atoms Fukui function [RR
Contreras, P. Fuentealba, M. Galván, and P. Pérez, Chem. Phys. Lett. 304, 405 (1999)] has …

Density-functional-theory-based chemical reactivity indicators are formulated for degenerate
and near-degenerate ground states. For degenerate states, the functional derivatives of the …

Zeolites exchanged with metal cations can be considered as solid Lewis acid–base
materials. Lewis acidity is associated with the exchangeable cations and Lewis basicity with …

It has been experimentally established that the proton affinities (PA), as well as the solution
basicities (p K BH+), of aziridine derivatives are much smaller than those of the …

The response of the global and local reactivity density-based descriptors (chemical
potential, hardness, softness, Fukui function, and local softness) in the presence of external …

The local softness of MgO, CaO, SrO, and BaO (100) surfaces has been studied using a
model based on the local density of states. In all the species, the local softness (chemical …

The drive to develop maximal atom‐efficient catalysts coupled to the continuous striving for
more sustainable reactions has led to an ever‐increasing interest in single‐atom catalysis …