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

ISBN : 9780199673650

Angelo Gavezzotti
448 Pages
169 x 234 mm
Pub date
Apr 2013
International Union of Crystallography Monographs on Crystallography
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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.


1. The molecule: structure, size and shape
2. Molecular vibrations and molecular force fields
3. Quantum chemistry
4. The physical nature and the computer simulation of the intermolecular potential
5. Crystal symmetry and X-ray diffraction
6. Periodic systems: crystal orbitals and lattice dynamics
7. Molecular structure and macroscopic properties: calorimetry and thermodynamics
8. Correlation studies in organic solids
9. The liquid state
10. Computers
11. Structure-property and structure-activity relationships
12. Intermolecular bonding
13. Phase equilibria, phase changes, and mesophases: analysis and simulation
14. Crystal polymorphism and crystal structure prediction
15. Epilogue: a theory of crystallization?

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)

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