The characteristics of the pnicogen bond are explored using a variety of quantum chemical
techniques. In particular, this interaction is compared with its halogen and chalcogen bond …

A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

This article defines the parameterization and performance of MMFF94 for intermolecular
interactions. It specifies the novel “buffered” functional forms used for treating van der Waals …

A systematic series of calculations encompassing a wide range of basis sets and correlated
methods has been used to estimate the complete basis set, full CI hydrogen bond strength in …

The optimal structures and harmonic vibrational frequencies of cyclic water clusters,(H2O) n,
have been determined at the Hartree–Fock (for n= 2–6) and second order perturbation …

Four types of interactions are distinguished in physics: strong, electromagnetic, weak, and
gravitational. Strong interactions between protons and neu-trons result in the formation …

Hydrogen bonding between water and a series of small organic molecules was examined
via electronic structure calculations. Several computational methods were examined …

An approach to the general extension of the OPLS all-atom (OPLS-AA) force field to
heterocycles has been explored with testing for pyridine and the diazenes, pyridazine …

A methodology has been developed for characterising hydrogen-bonded ring motifs formed
between two organic molecules without any prior knowledge of the topology or chemical …

High levels of ab initio molecular orbital theory were used to study the structures and binding
energies of water trimers. These calculations included HF/6‐311++ G (2 df, 2 p) geometry …