Computational Chemistry - Structure, Interactions and Reactivity (Hardcover)

This work presents a comprehensive overview of the present state of research in computational chemistry. Comprising 52 chapters, it includes the development of new formalisms, numerical calculations, analysis of results and interpretation of physical/chemical phenomena, all of which reflects the work being carried out at laboratories throughout the world. Computational Chemistry may be used as a textbook in graduate courses, e.g. on solids, where the course material can be complemented by the chapters on superconductors, metals ionic solids, imperfect crystals, insulators and polymers. As a reference work, a specific chapter will acquaint the reader with the goals of research in a particular field, the formulation best adapted (at present) for that task, and the quality of the results which may be obtained. Further reading of the selected references given in the chapter will lead to a detailed knowledge of the field. The complementary character of the chapters is best exemplified by the mention of subjects such as configuration interaction treatments (in general for atoms, for simple molecules), biological receptors and drug design (intermolecular potentials, quantum similarity, shape analysis solvent effects, modelling), spectroscopy (Raman and infrared, NMR, photoelectron), chemical reactions (classical trajectories, reactivity, heterogeneous catalysis), etc.