A common phenomenon resulting from the interaction of atoms is the formation of
molecules, under certain conditions. This well-known type of interaction is termed covalent …

The past decade has seen explosive growth in experimental and theoretical studies of van
der Waals interactions. Considerable progress has been achieved toward understanding …

An energy decomposition analysis method is implemented for the analysis of both covalent
bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock …

A four-dimensional intermolecular potential energy surface for the carbon dioxide dimer has
been computed using the many-body symmetry-adapted perturbation theory (SAPT) and a …

Recent advances regarding the interplay between ab initio calculations and metrology are
reviewed, with particular emphasis on gas-based techniques used for temperature and …

This review deals with the relation between intermolecular potentials and the spectra of van
der Waals molecules. Intermolecular potentials cannot be measured directly, but the …

Interaction analysis techniques, including the many-body expansion (MBE), symmetry-
adapted perturbation theory, and energy decomposition analysis, allow for an intuitive …

A six-dimensional interaction potential for the water dimer has been fitted to ab initio
interaction energies computed at 2510 dimer configurations. These energies were obtained …

Symmetry-adapted perturbation theory (SAPT) is a method for calculations of intermolecular
(noncovalent) interaction energies. The set of SAPT codes that is described here, the current …

The six-dimensional CC-pol interaction potential for the water dimer was used to predict
properties of the dimer and of liquid water, in the latter case after being supplemented by a …