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 …

In addition to the underlying basic concepts and early recognition of halogen bonding, this
paper reviews the conflicting views that consistently appear in the area of noncovalent …

With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs)
for electronic, optoelectronic, and energy storage applications, we present a dataset of …

We propose a novel approach to deriving partial atomic charges from population analysis.
The new model, called Charge Model 5 (CM5), yields class IV partial atomic charges by …

Every attempt to employ mathematical methods in the study of chemical questions must be
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …

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 …

Net atomic charges (NACs) can be used both to understand the chemical states of atoms in
a material as well as to represent the electrostatic potential, V, of the material outside its …

Computational high-throughput screening using molecular simulations is a powerful tool for
identifying top-performing metal–organic frameworks (MOFs) for gas storage and separation …

Since quantum mechanical calculations do not typically lend themselves to chemical
interpretation, analyses of bonding interactions depend largely upon models (the octet rule …

We investigate the efficiency of several partial atomic charge models (Mulliken, Hirshfeld,
Bader, Natural, Merz–Kollman and ChelpG) for investigating the through-space charge …