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1996 (4)

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Mechanisms of Organic Reactions
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ISBN: 0198558228 9780198558224 Year: 1996 Volume: 45 Publisher: Oxford [etc.] : Oxford University Press,

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Introduction to theoretical organic chemistry and molecular modeling
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ISBN: 1560819375 Year: 1996 Publisher: New York (N.Y.): VCH


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Strategies and applications in quantum chemistry : from molecular astrophysics to molecular engineering
Authors: ---
ISBN: 0792338375 9786610205431 1280205431 0306469308 Year: 1996 Publisher: Dordrecht ; Boston : Kluwer Academic Publishers,

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Abstract

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.

Solvent effects and chemical reactivity
Authors: ---
ISBN: 0792339959 9786610205417 1280205415 0306469316 Year: 1996 Publisher: Dordrecht ; Boston : Kluwer Academic Publishers,

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Abstract

This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate. Applications go from condensed phase chemistry, biochemical reactions in vitro to biological systems in vivo. Catalysis is a phenomenon produced by a particular system interacting with the reacting subsystem. The result may be an increment of the chemical rate or sometimes a decreased one. At the bottom, catalytic sources can be characterized as a special kind of surrounding medium effect. The materials involving in catalysis may range from inorganic components as in zeolites, homogenous components, enzymes, catalytic antibodies, and ceramic materials. . With the enormous progress achieved by computing technology, an increasing number of models and phenomenological approaches are being used to describe the effects of a given surrounding medium on the electronic properties of selected subsystem. A number of quantum chemical methods and programs, currently applied to calculate in vacuum systems, have been supplemented with a variety of model representations. With the increasing number of methodologies applied to this important field, it is becoming more and more difficult for non-specialist to cope with theoretical developments and extended applications. For this and other reasons, it is was deemed timely to produce a book where methodology and applications were analyzed and reviewed by leading experts in the field.

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