Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

Basic concepts and most recent developments of symmetry‐adapted perturbation theory
(SAPT) are described. In particular, the methods that combine SAPT with density‐functional …

Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Recently, three of us have proposed a method [Phys. Rev. Lett. 91, 33201 (2003)] for an
accurate calculation of the dispersion energy utilizing frequency-dependent density …

We present a complete 6-dimensional potential energy surface for the benzene dimer
obtained using symmetry-adapted perturbation theory (SAPT) of intermolecular interactions …

A method is proposed for calculations of dispersion energy at finite intermonomer
separations. It uses a generalized Casimir-Polder formula evaluated with dynamic density …

An inexpensive and reliable method for molecular crystal structure predictions (CSPs) has
been developed. The new CSP protocol starts from a two-dimensional graph of crystal's …

To understand how phosphorus (P)-bearing molecules are formed in star-forming regions,
we have analysed the Atacama Large Millimeter/Submillimeter Array (ALMA) observations …

The combination of symmetry‐adapted perturbation theory (SAPT) of intermolecular
interactions with a density functional theory (DFT) description of the underlying molecular …

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 …