236.25
Książki
Oxford University Press
Molecular Aggregation
Wydawnictwo:
Oxford University Press
Oprawa: Miękka
Opis
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: 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? ; Index
Szczegóły
Rok wydania
2013
Oprawa
Miękka
Ilość stron
448
ISBN
9780199673650
EAN
9780199673650
Kraj produkcji
PL
Producent
GPSR Oxford University Press Espana S.A.
Avenida de Castilla, 2
28022 El Parque Empresarial San Fernando de Henares
PL
916602600
[email protected]
28022 El Parque Empresarial San Fernando de Henares
PL
916602600
[email protected]
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Molecular Aggregation
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