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

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

by Angelo Gavezzotti
ISBN-10:
0198570805
ISBN-13:
9780198570806
Pub. Date:
02/03/2007
Publisher:
Oxford University Press
ISBN-10:
0198570805
ISBN-13:
9780198570806
Pub. Date:
02/03/2007
Publisher:
Oxford University Press
Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids

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

by Angelo Gavezzotti

Hardcover

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Overview

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.

Product Details

ISBN-13: 9780198570806
Publisher: Oxford University Press
Publication date: 02/03/2007
Series: International Union of Crystallography Monographs on Crystallography , #19
Pages: 442
Product dimensions: 9.30(w) x 6.30(h) x 1.10(d)

About the Author

Professor Angelo Gavezzotti
Laurea (degree) in Chemistry, 1968, University of Milano
1972 Lecturer in Physical and Theoretical Chemistry, University of Milano
1983 Associate Professor of Physical Chemistry, University of Milano
1987 Professor of Physical Chemistry, University of Milano
1973-74 Research term at Centre Europeen de Calcul Atomique et Moleculaire, Orsay (Paris);
1977-78 Research term at the Department of Chemistry, University of Michigan (with L.S.Bartell)
Coeditor, Acta Crystallographica (1988-1991)
Author or coauthor of about 120 full papers in properly refereed journals or books with international editorship (mean of 2.2 authors per publication)
Author of widely disseminated computer program packages
Invited speaker at congresses, meetings, or for lectures and seminars in Universities and Chemical Companies worldwide
Fellow of the Royal Society of Chemistry (2005)

Table of Contents

1. 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. Computers11. 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 crysatllization?
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