Quantum chemical bonding descriptors have recently been utilized to design materials with
tailored properties. Their usage to facilitate a quantitative description of bonding in …

This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

The relationship between the structure and the properties of a drug or material is a key
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …

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 …

Ab initio quantum chemistry is an independent source of information supplying an ever
widening group of experimental chemists. However, bridging the gap between these ab …

The emerging field of 3D electron diffraction (3D ED) opens new opportunities for structure
determination from sub-micrometre-sized crystals. Although the foundations of this …

Approximate wavefunctions can be improved by constraining them to reproduce
observations derived from diffraction and scattering experiments. Conversely, charge …

This paper presents a binding approach based on the electrostatic and kinetic force density
fields and proposed to elucidate interatomic interactions, structures, and chemical reactions …

A detailed analysis of a complete set of the local potentials that appear in the Euler equation
for electron density is carried out for noncovalent interactions in the crystal of a uracil …

The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR)
with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) …