Molecular Aggregation
Structure analysis and molecular simulation of crystals and liquids
Published on 30. November 2006
Book
Hardback
442 pages
978-0-19-857080-6 (ISBN)
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.
Reviews / Votes
Fills a gap in the market ..., original and very topical, touching on the areas of molecular structure analysis, applied quantum theory, intermolecular forces, molecular dynamics, all with emphasis on the condensed states of matter. * Jack Dunitz, ETH Zurich * ...an original and readable book...stimulating and informative. * Sally Price, University College London *More details
Series
Language
English
Place of publication
Oxford
United Kingdom
Target group
College/higher education
Professional and scholarly
Graduate students and professionals in crystallography, physical chemistry, physics and chemistry.
Illustrations
140 line drawings, 5 halftones, tables
Dimensions
Height: 240 mm
Width: 161 mm
Thickness: 28 mm
Weight
825 gr
ISBN-13
978-0-19-857080-6 (9780198570806)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Other editions
Additional editions
Angelo Gavezzotti
Molecular Aggregation
Structure Analysis and Molecular Simulation of Crystals and Liquids
Book
04/2013
Oxford University Press
€85.50
Shipment within 15-20 days
Angelo Gavezzotti
Molecular Aggregation
Structure analysis and molecular simulation of crystals and liquids
E-Book
11/2006
OUP eBook
€61.49
Available for download
Person
Angelo Gavezzotti
Professor, Physical Chemistry, Department of Structural Chemistry, University of Milan
Fellow of the Royal Society of Chemistry
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)
Professor, Physical Chemistry, Department of Structural Chemistry, University of Milan
Fellow of the Royal Society of Chemistry
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)
Content
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 crysatllization?