Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids




Publisher: Oxford University Press, USA
Number Of Pages: 448
Publication Date: 2007-02-03
ISBN-10 / ASIN: 0198570805
ISBN-13 / EAN: 9780198570806
Binding: Hardcover


Product Description:

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.


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