This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …

An energy decomposition analysis (EDA) separates a calculated interaction energy into as
many interpretable contributions as possible; for instance, permanent and induced …

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

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

The halogen bond, corresponding to an attractive interaction between an electrophilic
region in a halogen (X) and a nucleophile (B) yielding a R− X⋯ B contact, found applications …

The SH250× 10 dataset presented here extends the Non-Covalent Interactions Atlas
database (https://www. nciatlas. org) to complexes bound by σ-hole interactions–halogen …

The polarization energy in intermolecular interactions treated by self-consistent field
electronic structure theory is often evaluated using a constraint that the atomic orbital (AO) to …

The role of charge transfer in halogen bonding is the subject of an ongoing debate and
controversy. It is clear from experimental data that charge transfer occurs in halogen bonds …