Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.
Table des matières
Calculations of the Vibration-Rotation Spectra of Small Molecules; Computer-aided Drug Design 2001-2003; Density Functional Theory; Combinatorial Enumeration in Chemistry; Photo-reduction and -oxidation; Simulation of the Liquid State; Numerical Methods in Chemistry; Many-body Perturbation Theory and Its Application to the Molecular Structure Problem; Author Index
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