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Zusatztext "this excellent handbook should be on the desk of all interested in the use of computational methods in chemistry..."--Applied Organometallic Chemistry! March 2001 Informationen zum Autor Alan HnchliffeDepartment of Chemistry! UMIST! Manchester! UK Klappentext The application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity.Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.Covering developments in the field since the first publication, this title also includes updated text and new material on:* Molecular Dynamics* Dealing with the SolventThis title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and interested in, the field of molecular modelling. Zusammenfassung Molecular modeling is the application of mathematical models to molecules in order to study their structure. The majority of molecular modeling is now performed using computer programs and is a valuable tool for chemists, materials scientist, biochemists and chemical physicists. Inhaltsverzeichnis Series PrefacePreface to the First EditionPreface to the Second EditionPrerequisitesMolecular MechanicsDynamicsThe Hydrogen Molecule IonThe Hydrogen MoleculeThe Electron DensityThe Hartree-Fock ModelThe Hückel ModelNeglect of Differential Overlap ModelsBasis SetsAb Initio PackagesElectron CorrelationSlater's X ModelDensity Functional TheroryPotential Energy SurfacesDealing with the SolventPrimary Properties and their DerivativesInduced PropertiesMiscellanyReferencesIndex...
