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

Density functional theory (DFT) calculations of the structures, binding energies, vibrational
frequencies and infrared intensities of methanol clusters containing two to five molecules …

The structures and vibrational spectra of small methanol clusters from dimer to decamer
have been calculated using a newly developed intermolecular potential which is essentially …

Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory
calculations have been performed with 6-31++ G (d, p) and 6-311++ G (d, p) basis sets on …

The equilibrium structure, potential energy surface and van der Waals (vdW) mode vibration
of (N 2) 2 have been studied with high levels of ab initio calculations. The most stable …

An ab initio MP2/6-311++ G** study has been performed to obtain geometries, binding
energies and vibrational properties of HCN-HX H-bonded complexes with X= F, Cl, NC, CN …

Reported here are the first spectroscopic observations of the nitrous oxide trimer. Two
rotationally resolved vibrational bands have been observed using the optothermal detection …

Structural parameters, binding energies, and frequencies of the infrared-and Raman-active
vibrations are calculated for an infinite zigzag chain of hydrogen fluoride molecules by ab …

A novel general purpose density functional methodology for the computation of accurate
electronic and thermodynamic properties of molecules and improved long-range behavior is …

Unimolecular dissociation is a subject of great interest and fundamental importance in many
areas of chemistry. The process of energy transfer from one mode of a molecule to another …