Molecular orbitals play a crucial role in the understanding of the chemical reactivity at the atomic level and are important descriptors for the rationalization of various chemical reactions. In this context, the molecular ...

Flavonoids are a large group of polyphenolic compounds ubiquitously present in plants. They are important components of human diet. They are recognized as potential drug candidates to be used in the treatment and prevention ...

A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis ...

An extended version of the Klopman–Salem equation of chemical reactivity, which incorporates the effect of an external electrostatic field in both charge and orbital contributions, has been applied to analyze the reactivity ...

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 molecules has motivated the ...