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. Volume 6 examines the literature published between June 2007 and May 2008
Tabela de Conteúdo
Front matter; Contents; Editorial announcement; Preface; Polarizabilities and hyperpolarizabilities; Spin-polarized reactivity indices from density functional theory: theory and applications; QSAR:old and new directions; Excitations; Wavefunction-based ab initio correlation method for metals: application of the incremental scheme to Be, Mg, Zn, Cd, and Hg; A
new methodology for the development of numerical methods for the numerical solution of the Schr÷dinger equation; Nanostructures;
Sobre o autor
Prof. Dr. Michael Springborg heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research. The major part of Prof. Dr. Michael Springborg’s research concentrates on the development and application of theoretical methods, including accompanying computer programs, for the determination of materials properties. Quantum theory forms the theoretical foundation for most of our work. The materials of the group’s interest range from atoms, via clusters and polymers, to solids. They study their structural, electronic, energetic, and opitcal properties.
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