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. 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 of major developments in the area. Volume 5 covers literature published from June 2005 to May 2007.
Содержание
Cover; Front matter; Preface; Contents; Multiscale modelling of biological systems; Computer-aided drug design 2005–2007; Solvation effects; The solid state; Density functional theory studies of alloys in heterogeneous catalysis; Fluctuation relations, free energy calculations and irreversibility; Many-body perturbation theory and its application to the molecular structure problem; Experiment and theory in the determination of molecular hyperpolarizabilities in solution; p NA and MNA in dioxane; The floating spherical Gaussian orbital (FSGO) method; Advances in valence bond theory; Numerical methods in chemistry;
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