This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

We present an overview of the current status of transition-state theory and its
generalizations. We emphasize (i) recent improvements in available methodology for …

A proposal for extrapolation of correlated electronic structure calculations based on
correlation-consistent polarized double-and triple-zeta basis sets is evaluated. Optimum …

We have developed a new kind of multi-coefficient correlation method (MCCM) by
empirically mixing correlated wave function methods and density functional methods. The …

This paper presents two new multi-coefficient correlation and density functional methods
based on mixing scaling-all-correlation (SAC) theory and hybrid meta density functional …

Demands for thermochemical data far exceed the current capabilities for experimental
measurements. Fortunately, there are many methods for estimating gas-phase molecular …

In the present study, we report tests of 57 model chemistry methods for calculating binding
energies of 31 diverse van der Waals molecules arranged in five databases of noncovalent …

Three exciting new methods that address the accurate prediction of processes and
properties of large molecular systems are discussed. The systematic fragmentation method …

Twelve general parametrizations of the SAC (scaling-all-correlation) method for
semiempirical extrapolation of electronic structure calculations are presented. The methods …

A simple theoretically motivated model to extrapolate the correlation energy based on
correlation-consistent polarized X-tuple basis sets is suggested. It has the form EX cor= E∞ …