9 Computational organic chemistry

Abstract

The following achievements in the field of computational organic chemistry in 2002 deserve to be highlighted: i) the development and application of ab initio dynamics, ii) the development of models for charge transfer in nanomolecular structures, iii) the discovery of asymmetry in symmetric cycloaddition reactions, iv) the study of reactions in nanotubes, v) the study of microwave assisted reactions, vi) a novel method for calculating pK_a, vii) the development and application of the cluster-continuum model for solvation, and viii) the theoretical assignment of the absolute configuration of organic molecules.