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Reviews in Computational Chemistry, Volume 27
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Metal-Ligand Interactions in Chemistry, Physics and Biology
Proceedings of the NATO Advanced Study Institute, held in Cetraro (CS) Italy, from 1-12 September 1998
Shpol'skii Spectroscopy and Other Site-Selection Methods
Recent technological breakthroughs, most notably in the field of lasers as well as detection and data processing, have made it possible to apply high-resolution molecular spectroscopy to such areas as environmental science, bioanalysis, and chemical physics. This book describes recent advances and applications of high-resolution molecular spectroscopy in low temperature solid matrices.
Chemical Analysis
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La théorie des groupes en chimie
La théorie des groupes est un outil indispensable en chimie permettant de prendre en compte la symétrie moléculaire, ce qui simplifie considérablement le calcul de nombreuses propriétés. Si cette théorie mathématique est très élaborée, son utilisation en chimie ne nécessite cependant pas que l'on en connaisse tous les arcanes. Les auteurs se limitent ici à une présentation succincte des notions mathématiques indispensables et se focalisent sur les applications de cette théorie. L'accent est mis particulièrement sur l'établissement des orbitales moléculaires et la prédiction de certaines propriétés spectroscopiques des molécules. Chaque chapitre est complété par une série d'exercices corrigés.
Molecular Orbital Calculations for Biological Systems
Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab ini...
