Molecular Aggregation

Structure Analysis and Molecular Simulation of Crystals and Liquids Iucr Monographs on Crystallography

By: Angelo Gavezzotti

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Hardcover | 30 November 2006

At a Glance

Hardcover
442 Pages

Dimensions(cm)
23.39 x 15.6 x 2.54

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This book is divided in two parts. Part I provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemistry, the intermolecular potential, force field and molecular dynamics methods, structural correlation, and thermodynamics. This Part is written in simple and intuitive form, so that the reader may easily find there the essential background for the discussions in the second part. Part II exposes the present status of studies in the analysis, categorization, prediction and control, at a molecular level, of intermolecular interactions in liquids, solutions, mesophases, and crystals. The main focus is here on the links between energies, structures, and chemical or physical properties.

Industry Reviews

`Fills a gap in the market ..., original and very topical, touching on the areas of molecular structure analysis, applied quantum theory, intermolecular forces, molecular dynamics, all with emphasis on the condensed states of matter. ' Jack Dunitz, ETH Zurich `...an original and readable book...stimulating and informative. ' Sally Price, University College London

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