Aspects of High-Level Ab Initio Computations of Intermolecular Interactions

Ab initio study of intermolecular potential of H2O trimer

Ab initio study of the intermolecular potential of Ar–H2O

Physical nature of intermolecular interactions inside Sir2 homolog active site: molecular dynamics and ab initio study

In the present study, we analyze the interactions of NAD+-dependent deacetylase (Sir2 homolog yeast Hst2) with carba-nicotinamide-adenine-dinucleotide (ADP-HPD). For the Sir2 homolog, a yeast Hst2 docking procedure was applied. The structure of the protein-ADP-HPD complex obtained during the docking procedure was used as a starting point for molecular dynamics simulation. The intermolecular int...

Forty years of ab initio calculations on intermolecular forces

This review sketches the development of methods for the computation of intermolecular forces; emphasis is placed on dispersion forces. The last forty years, which saw the birth, growth, and maturation of ab initio methods, are reviewed.

Ab Initio Intermolecular Potential Energy Surface of CO2-C2H2 Complex.

A new four-dimensional potential energy surface for CO2-C2H2 complex has been calculated by the ab initio methods at MP2/cc-pVXZ and MP2/aug-cc-pVXZ theory. For calculating the PES of the CO2-C2H2 complex, we have chosen to follow the supermolecule approach. The complete basis set limit of potential energy surface has been taken by extrapolation. Our MP2 results showed the most stable form of C...