The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth.
Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry.
1. Cover image - p. page_i 2. Title page - p. page_i 3. Table of Contents - p. page_i 4. Copyright - p. page_iv 5. Foreword - p. page_vii 6. Chapter 1: Electron densities and chemical bonding: Old and new ideas - p. page_1 7. Chapter 2: The intermolecular chemical bond: Physical facts and geometric fiction - p. page_25 8. Chapter 3: X-ray analysis of crystals and the Cambridge structural database: Use and better uses - p. page_53 9. Chapter 4: The organic crystal potential: History, development, and today's cost/performance ratios - p. page_85 10. Chapter 5: Crystal structure prediction from molecular structure: Highlights and shadows - p. page_115 11. Chapter 6: Crystal polymorphism: Conventional and real wisdom - p. page_143 12. Chapter 7: Multi-molecular asymmetric units and cocrystals: Symmetry violation - p. page_169 13. Chapter 8: Organic crystal nucleation and growth: Little knowledge, much mystery - p. page_201 14. Chapter 9: The dynamic simulation of aggregate chemical systems: Use and misuse of long lists of numbers - p. page_231 15. Appendix - p. page_267 16. Index - p. page_289
The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth.
Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry.
1. Cover image - p. page_i 2. Title page - p. page_i 3. Table of Contents - p. page_i 4. Copyright - p. page_iv 5. Foreword - p. page_vii 6. Chapter 1: Electron densities and chemical bonding: Old and new ideas - p. page_1 7. Chapter 2: The intermolecular chemical bond: Physical facts and geometric fiction - p. page_25 8. Chapter 3: X-ray analysis of crystals and the Cambridge structural database: Use and better uses - p. page_53 9. Chapter 4: The organic crystal potential: History, development, and today's cost/performance ratios - p. page_85 10. Chapter 5: Crystal structure prediction from molecular structure: Highlights and shadows - p. page_115 11. Chapter 6: Crystal polymorphism: Conventional and real wisdom - p. page_143 12. Chapter 7: Multi-molecular asymmetric units and cocrystals: Symmetry violation - p. page_169 13. Chapter 8: Organic crystal nucleation and growth: Little knowledge, much mystery - p. page_201 14. Chapter 9: The dynamic simulation of aggregate chemical systems: Use and misuse of long lists of numbers - p. page_231 15. Appendix - p. page_267 16. Index - p. page_289
