Molecular aggregation : structure analysis and molecular simulation of crystals and liquids
著者
書誌事項
Molecular aggregation : structure analysis and molecular simulation of crystals and liquids
（International Union of Crystallography monographs on crystallography, 19）
Oxford University Press, 2013
- : pbk
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
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.
目次
- PART I: FUNDAMENTALS
- PART II: THE FRONTIER
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