Molecular Aggregation: Structure analysis and molecular simulation of crystals and liquids

Awards:   Winner of Winner of the 2007 Trueblood Award of the American Crystallographic Association.
Author:   Angelo Gavezzotti (Professor of Physical Chemistry, Fellow of the Royal Society of Chemistry, Department of Structural Chemistry, University of Milan)
Publisher:   Oxford University Press
Volume:   19
ISBN:  

9780198570806


Pages:   442
Publication Date:   30 November 2006
Format:   Hardback
Availability:   To order   Availability explained
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Molecular Aggregation: Structure analysis and molecular simulation of crystals and liquids


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Awards

  • Winner of Winner of the 2007 Trueblood Award of the American Crystallographic Association.

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.

Full Product Details

Author:   Angelo Gavezzotti (Professor of Physical Chemistry, Fellow of the Royal Society of Chemistry, Department of Structural Chemistry, University of Milan)
Publisher:   Oxford University Press
Imprint:   Oxford University Press
Volume:   19
Dimensions:   Width: 16.00cm , Height: 2.50cm , Length: 24.00cm
Weight:   0.872kg
ISBN:  

9780198570806


ISBN 10:   0198570805
Pages:   442
Publication Date:   30 November 2006
Audience:   College/higher education ,  Professional and scholarly ,  Undergraduate ,  Postgraduate, Research & Scholarly
Format:   Hardback
Publisher's Status:   Active
Availability:   To order   Availability explained
Stock availability from the supplier is unknown. We will order it for you and ship this item to you once it is received by us.

Table of Contents

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?

Reviews

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<br> An excellent resource book as well as a learning aid for specialists. --Choice<br>


<br> 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<br> An excellent resource book as well as a learning aid for specialists. --Choice<br>


Author Information

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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