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 …

The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

The hydrogen bond is the most important of all directional intermolecular interactions. It is
operative in determining molecular conformation, molecular aggregation, and the function of …

1.1 What Is AIM?±The theory of``Atoms in Molecules''(AIM) is an interpretative theory which
aims to recover chemical insight from modern highresolution electron densities. 1 These …

This third review in a series involving reactions of hydrosilanes and transition metal
complexes and characterization of the products covers the period 2009 thru 2013. After a …

Bond paths linking two bonded hydrogen atoms that bear identical or similar charges are
found between the ortho-hydrogen atoms in planar biphenyl, between the hydrogen atoms …

Abstract Analysis of the chemical bonding in the position space, instead of or besides that in
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …

As X-ray scattering by electrons is much stronger than that of the nuclei, intensities of
scattered X-rays are almost exclusively determined by the distribution of the electrons. Thus …

Different methods of estimating H‐bond strength are presented. The studies are based on
the results of MP2/6–311++ G** calculations and the binding energies are corrected for the …

Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …