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 …

Over the past two decades, we have witnessed a strong interest in develo** Mg3Sb2 and
related CaAl2Si2-type materials for low-and intermediate-temperature thermoelectric …

We report and discuss the results of a detailed first-principles calculations of the structural,
elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc …

A 2D map is created for solid‐state materials based on a quantum‐mechanical description
of electron sharing and electron transfer. This map intuitively identifies the fundamental …

This book distills the knowledge gained from research into atoms in molecules over the last
10 years into a unique, handy reference. Throughout, the authors address a wide audience …

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 …

In this article, the NCI method [Johnson et al., J. Am. Chem. Soc., 2010, 132, 6498] for
plotting and analysing non-covalent interactions (NCI) is extended to periodic (solid-state) …

Using density functional theory we analyze the stress-strain responses of 22 simple metals
and ceramics to determine the maximum shear strain a homogeneous crystal can withstand …

This contribution explains how the topological methods of analysis of the electron density
and related functions such as the electron localization function (ELF) and the electron …

Hydrogen-abundant compounds, as highly potential candidates of near-or room-
temperature superconductors, have recently attracted substantial attention. It is noted that …