Del 6 - IUCr Crystallographic Symposia

Crystallographic Computing 6

A Window on Modern Crystallography

Inbunden, Engelska, 1993

AvKalman Simon,International School of Crystallographic,H. D. Flack,L. Párkányi,K. Simon,Universite de Geneve) Flack, H. D. (Concepteur en Informatique, Laboratoire de Cristallographie, Concepteur en Informatique, Laboratoire de Cristallographie,Budapest) Parkanyi, L. (Senior Research Fellow, Senior Research Fellow, Central Research Institute for Chemistry,Budapest) Simon, K. (Head of Research Analytical Laboratories, Head of Research Analytical Laboratories, Chinoin Pharmaceutical and Chemical,H. Flack

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A window on modern crystallography presents contributions given at the Vesprém School on Crystallographic Computing June 1992, Balatonfúred, Hungary. Nineteen review articles cover subjects of topical interest in the state of crystallographic software. The application to crystallography of windowing techniques and object-oriented programming is treated for the first time in this series. Recent advances in powder diffraction techniques, both structure and solution, and refinement are discussed. The tricky problem of dealing with disorder in the interpretation of diffraction data is given clear coverage. Further, introductory texts explaining new features in program systems are included, and in an age of ever-increasing quantities of data, the rationale behind the standardization and portability of crystallographcic data through the use of CIF files is explained.

Produktinformation

Utgivningsdatum1993-12-09
Mått160 x 241 x 22 mm
Vikt653 g
FormatInbunden
SpråkEngelska
SerieIUCr Crystallographic Symposia
Antal sidor320
FörlagOUP International Union of Crystallography
ISBN9780198557883

Tillhör följande kategorier

Systemvetenskap och AI inom Data och it
Programmeringsböcker inom Data och it
Fysikalisk kemi inom Naturvetenskap och teknik
Databaser inom Data och it
Materietillstånd inom Naturvetenskap och teknik
Kemi inom Naturvetenskap och teknik

1. Single-crystal diffractometry - hardware and software ; 2. Macromolecular data processing for area detectors with program system MADNES ; 3. Maximum entropy, likelihood ranking and the phase problem in single crystal, powder diffraction and electron microscopy ; 4. On direct-methods phase information from differences between isomorphous structure factors ; 5. Direct methods for powder diffraction data ; 6. Powder diffraction: data collection, refinement, results ; 7. The solution of large small-molecule structures and small macromolecules ; 8. Refinement of large small-molecule structures and small macromolecules ; 9. Treating disorder and solvent molecules in refinement ; 10. Order-disorder phenomena and biiologically active compounds ; 11. Charge density determination by X-ray diffraction ; 12. Practical aspects of isomorphous replacement ; 13. Challenges in incommensurate and quasi-crystals ; 14. User interface management systems (UIMS) for crystallography ; 15. New approaches to crystallographic software ; 16. CRYSTALS - a programmable program ; 17. Standardization - portability of crystallographic data ; 18. Advances in computing for macromolecular crystallography ; 19. The Cambridge structural database: current developments and future directions

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