The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …

Aromaticity cannot be measured directly by any physical or chemical experiment because it
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

Molecular mutagens and carcinogens are structures which carry chemical and electronic
properties that disturb and interact with the genomic machinery. Principally, a rule of thumb …

In this study the recently developed electron density of delocalized bonds (EDDB) is used to
define a new measure of aromaticity in molecular rings. The relationships between bond …

Aromaticity is a central chemical concept widely used in modern chemistry for the
interpretation of molecular structure, stability, reactivity, and magnetic properties of many …

We introduce a new electronic aromaticity index, AV1245, consisting of an average of the 4-
center multicenter indices (MCI) along the ring that keeps a positional relationship of 1, 2, 4 …

Electron sharing indexes (ESI) have been applied to numerous bonding situations to
provide an insight into the nature of the molecular electronic structures. Some of the most …

A novel method for investigating the multicenter bonding patterns in molecular systems by
means of the so-called Electron Density of Delocalized Bonds (EDDB) is introduced and …

The role of aromaticity in porphyrinoids is a current subject of debate due to the intricate
structure of these macrocycles, which can adopt Hückel, Möbius and even figure-eight …