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
     
 

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

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.

Editorial Reviews

From the Publisher
"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 excellent resource book as well as a learning aid for specialists."—Choice

Product Details

ISBN-13:
9780199673650
Publisher:
Oxford University Press
Publication date:
05/19/2013
Edition description:
Reprint
Pages:
448
Product dimensions:
6.10(w) x 9.10(h) x 1.00(d)

Meet 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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