This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …

Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …

We present a parameter-free method for an accurate determination of long-range van der
Waals interactions from mean-field electronic structure calculations. Our method relies on …

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

SU (N) symmetry can emerge in a quantum system with N single-particle spin states when
spin is decoupled from interparticle interactions. Taking advantage of the high measurement …

We use different semiempirical dispersion correction schemes to assess the role of long-
range van der Waals interactions in the adsorption of the prototypical molecular switch …

The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …

Over the past 10 years, there have been major ad-vances in experimental methods for
observing van der Waals complexes, mostly by spectroscopic means. The resulting spectra …

The interatomic potentials between members of the rare gas family of atoms provide the
largest class of chemically identical atoms which interact via van der Waals potentials. 1, 2 …