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Molecular Aggregation Structure Analysis and Molecular Simulation of Crystals and Liquids,9780199673650
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Molecular Aggregation Structure Analysis and Molecular Simulation of Crystals and Liquids



Pub. Date:
Oxford University Press
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This is the Reprint edition with a publication date of 5/19/2013.
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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?

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