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
     
 

ISBN-10: 0198570805

ISBN-13: 9780198570806

Pub. Date: 02/03/2007

Publisher: Oxford University Press

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.

Product Details

ISBN-13:
9780198570806
Publisher:
Oxford University Press
Publication date:
02/03/2007
Series:
International Union of Crystallography Monographs on Crystallography Series, #19
Pages:
448
Product dimensions:
9.30(w) x 6.30(h) x 1.10(d)

Table of Contents

Part I: Fundamentals
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
Part II: The frontier
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?
Index

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