Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids [Paperback]

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.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.Part I: Fundamentals1. The molecule: structure, size and shape2. Molecular vibrations and molecular force fields3. Quantum chemistry4. The physical nature and the computer simulation of the intermolecular potential5. Crystal symmetry and X-ray diffraction6. Periodic systems: crystal orbitals and lattice dynamics7. Molecular structure and macroscopic properties: calorimetry and thermodynamics8. Correlation studies in organic solids9. The liquid state10. ComputersPart II: The frontier11. Structure-property and structure-activity relationships12. Intermolecular bonding13. Phase equilibria, phase changes, and mesophases: analysis and simulation14. Crystal polymorphism and crystal structure prediction15. Epilogue: a theory of crystallization?IndexProfessor Angelo GavezzottiLaurel£+