Theoretical and Computational Models for Organic Chemistry (NATO Science Series C: (closed))

Proceedings of the NATO ASI held in Praia de Porto Novo, Portugal, August/September 1990. Ranges over the realm of theoretical and physical organic chemistry, from a novel potential energy surface for O 4, relevant for the processes occurring in the ozone layer, to models of the three-dimensional structure of proteins, where much of the research on the AIDS virus is focused. In between, different theoretical approaches are utilized to tackle systems of increasing complexity. The ab initio Gaussian programs and their recent extension using MC-SCF and VB methods are extensively discussed and applied to the less complex systems. The semi-empirical extended Huckel and Molecular Mechanics approaches are applied to more complex systems. Annotation copyright Book News, Inc. Portland, Or.