Molecular Aggregation —— Structure Analysis and Molecular Simulation of Crystals and Liquids

----- 分子聚集：晶体和液体的结构分析和分子模拟

ISBN: 9780199673650 出版年：2010 页码：446 Gavezzotti, Angelo Oxford University Press

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?