Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Completely automated mechanism generation of detailed kinetic models is within reach in
the coming decade. The recent developments in this field of chemical reaction engineering …

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 simple model is presented in which the instantaneous dipole moment of the exchange
hole is used to generate a dispersion interaction between nonoverlapping systems. The …

Scattering data, measured for rare gas–rare gas systems under high angular and energy
resolution conditions, have been used to probe the reliability of a recently proposed …

A method has been developed to describe the force field of atomic species interacting with
hydrocarbon molecules, either aliphatic or aromatic, of use for molecular dynamics …

Molecular beam experiments are reported for collisions between oxygen molecules. Total
integral cross sections have been measured as a function of the collision energy with the …

Solvation of positive atomic ions A+ is extremely important in many areas, ranging from
basic inorganic chemistry and electrochemistry to biochemistry. In recent years several …

We have tested the ability of the OPLS–AA models (optimized potentials for liquid
simulations) of alkanes and perfluoroalkanes recently developed by Jorgensen and co …

The Laser Photolysis-Shock Tube technique coupled with H-atom atomic resonance
absorption spectrometry has been used to study the reaction, H+ CH4→ CH3+ H2, over the …