Structure Analysis and Molecular Simulation of Crystals and Liquids
By (author) Angelo Gavezzotti
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Molecular Aggregation by Angelo Gavezzotti
Book DescriptionThis 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.
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Book DetailsISBN: 9780198570806
(240mm x 160mm x 25mm)
Imprint: Oxford University Press
Publisher: Oxford University Press
Publish Date: 30-Nov-2006
Country of Publication: United Kingdom
Books By Author Angelo Gavezzotti
Theoretical Aspects and Computer Modeling of the Molecular Solid State, Hardback (January 1997)» View all books by Angelo Gavezzotti
Theoretical understanding and modeling of the solid state are important tools for further development of solid-state chemistry research. This book provides an overview of the latest developments in computer modeling and theoretical aspects of molecular solid states.
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Author Biography - Angelo Gavezzotti
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)
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