Molecular aggregation : structure analysis and molecular simulation of crystals and liquids


    • Gavezzotti, Angelo


Molecular aggregation : structure analysis and molecular simulation of crystals and liquids

Angelo Gavezzotti

(International Union of Crystallography monographs on crystallography, 19)

Oxford University Press, 2007

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Includes bibliographical references and index



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.


  • 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?

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