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

Paperback | May 4, 2013

byAngelo Gavezzotti

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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, forcefield 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 theanalysis, 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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From the Publisher

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, forcefield and molecular dynamics methods, struct...

Angelo Gavezzotti is Professor of Physical Chemistry, Fellow of the Royal Society of Chemistry in the Department of Structural Chemistry at the University of Milan, Italy.
Format:PaperbackDimensions:448 pagesPublished:May 4, 2013Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0199673659

ISBN - 13:9780199673650

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Table of Contents

Part I: Fundamentals1. The molecule: structure, size and shape2. Molecular vibrations and molecular force fields3. Quantum chemistry4. The physical nature and the computer simulation of the intermolecular potential5. Crystal symmetry and X-ray diffraction6. Periodic systems: crystal orbitals and lattice dynamics7. Molecular structure and macroscopic properties: calorimetry and thermodynamics8. Correlation studies in organic solids9. The liquid state10. ComputersPart II: The frontier11. Structure-property and structure-activity relationships12. Intermolecular bonding13. Phase equilibria, phase changes, and mesophases: analysis and simulation14. Crystal polymorphism and crystal structure prediction15. Epilogue: a theory of crystallization?Index

Editorial Reviews

"An excellent resource book as well as a learning aid for specialists." --Choice