Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …

The purpose of the topological theory of Chemical Bonding is to provide a mathematical
bridge between chemical concepts, such as bonds and lone pair, and rigorous Quantum …

The concept of multicenter bond is paradoxically counter intuitive in chemistry because most
of chemistry and molecular physics is thought in terms of two body interactions. Moreover …

The topological analysis of the electron localization function ELF provides a partition of the
molecular space into basins of attractors which have a clear chemical signification. The …

The bonding in a large number of hypervalent molecules of P, As, S, Se, Te, Cl, and Br with
the ligands F, Cl, O, CH3, and CH2 has been studied using the topological analysis of the …

The catastrophe theory has been used to investigate the reorganization of the localization
basins, within the electron localization function formalism, along the intrinsic reaction …

Geometries for five dimers linked by O− H⊙⊙⊙ O hydrogen bonds (HBs) are optimized in
MP2/6-311++ G (d, p) ab initio calculations for several short intermonomer distances R …

The electron localization function (ELF) identifies regions of space that can be associated
with electron pairs. It is usually obtained from quantum mechanical calculations, and helps …

In the present work, the molecular interactions of four amino acid compounds were
simulated through the density functional theory (DFT) indexes to study their inhibitive …

The potential‐energy profile of the 1, 3‐dipolar cycloaddition of fulminic acid and ethyne has
been investigated theoretically within the framework provided by the electron localization …