The distinction between valence electrons and essentially inactive core electrons is the
basis of many classifying concepts in chemistry. However, it has recently been recognized …

The information provided by modern crystal structure analyses is not limited to the atomic
arrangement. It also includes, for each atom, a set of quantities known as anisotropic …

In the present study we have introduced a new scheme for chemical bond analysis by
combining the Extended Transition State (ETS) method [Theor. Chim. Acta 1977, 46, 1] with …

It is shown that the total charge density is a valid source to confirm hydrogen bonding
without invoking a reference charge density. A set of criteria are proposed based on the …

Contemporary quantum chemistry presents a quandry. Solution of the Schrodinger equation
proceeds to higher and higher accuracy, and molecular properties are computed ever more …

Abstract By the Hellmann-Feynman theorem, the density n (r) of many electrons in the
presence of external potential v (r) obeys the relationships F d 3 rn (r)∇ v (r)= 0 and F d 3 rn …

Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction
Experiments in Solid State Physics and Chemistry provides a comprehensive, unified …

This paper deals with a central paradigm of chemistry, the electron‐pair bond. Valence bond
(VB) theory and electron‐localization function (ELF) calculations of 21 single bonds …

The development of the modern theory of metals and alloys has coincided with great
advances in quantum-mechanical many-body theory, in electronic structure calculations, in …

Electric multipole moments of molecules are useful. On a very fundamental level they are
compact sum-maries of the molecular charge distribution (ie, the distribution of both positive …