Molecular Aggregation
Structure Analysis and Molecular Simulation of Crystals and Liquids
Series: International Union of Crystallography Monographs on Crystallography; 19;
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Product details:
- Publisher OUP Oxford
- Date of Publication 18 April 2013
- ISBN 9780199673650
- Binding Paperback
- No. of pages446 pages
- Size 234x169x22 mm
- Weight 766 g
- Language English 0
Categories
Short description:
The book is divided in two parts, to supply first the basic elements of the language, with short but complete explanations of terms, methods and theories; and then to describe the present status of studies on the processes by which organic molecules aggregate to form observable bodies and to determine their physical and chemical properties.
MoreLong 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.
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.
Table of Contents:
Part I: Fundamentals
The molecule: structure, size and shape
Molecular vibrations and molecular force fields
Quantum chemistry
The physical nature and the computer simulation of the intermolecular potential
Crystal symmetry and X-ray diffraction
Periodic systems: crystal orbitals and lattice dynamics
Molecular structure and macroscopic properties: calorimetry and thermodynamics
Correlation studies in organic solids
The liquid state
Computers
Part II: The frontier
Structure-property and structure-activity relationships
Intermolecular bonding
Phase equilibria, phase changes, and mesophases: analysis and simulation
Crystal polymorphism and crystal structure prediction
Epilogue: a theory of crystallization?
Index
