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 quantum theory of an atom in a molecule, QTAIM, provides chemists with a choice of
how to interpret, understand and predict the observations of experimental chemistry. They …

Abstract We present the Voronoi Deformation Density (VDD) method for computing atomic
charges. The VDD method does not explicitly use the basis functions but calculates the …

Quantum chemical calculations of activation barriers and reaction energies for 1, 3-dipolar
cycloadditions by the high-accuracy CBS-QB3 method reveal previously unrecognized …

The Diels–Alder reactions of seven 1, 2, 4, 5-tetrazines with unstrained and strained alkenes
and alkynes were studied with quantum mechanical calculations (M06-2X density functional …

The Diels–Alder reactions of the cycloalkenes, cyclohexene through cyclopropene, with a
series of dienes 1, 3-dimethoxybutadiene, cyclopentadiene, 3, 6-dimethyltetrazine, and 3 …

In this work, we summarize recent theoretical studies of our groups in which modern
quantum chemical methods are used to gain insight into the nature of metal–ligand …

We show that the delocalization indices calculated within the framework of the quantum
theory of atoms in molecules provide an excellent basis for the definition of a bond order in …

In this paper the behavior of three well-known electron-sharing indexes, namely, the AIM
delocalization index and the Mayer and fuzzy atom bond orders are studied at the Hartree …

Experimental charge densities for (C5H5) Mn (CO) 3 (2),(η6-C6H6) Cr (CO) 3 (3), and (E)-
{(η5-C5H4) CF CF (η5-C5H4)}(η5-C5H5) 2Fe2 (4) have been obtained by multipole …