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Implications of Molecular and Materials Structure for New Technologies

  • Book
  • © 1999

Overview

Editors:
  1. Judith A. K. Howard

    1. Department of Chemistry, University of Durham, Durham, UK

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    You can also search for this editor in PubMed   Google Scholar

  2. Frank H. Allen

    1. Cambridge Crystallographic Data Centre, Cambridge, UK

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    You can also search for this editor in PubMed   Google Scholar

  3. Gregory P. Shields

    1. Cambridge Crystallographic Data Centre, Cambridge, UK

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: NATO Science Series E: (NSSE, volume 360)

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Table of contents (24 chapters)

  1. Front Matter

    Pages i-xii
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  2. Into the New Millennium: The Present and Future of Crystal Structure Analysis

    • Jack D. Dunitz
    Pages 1-9

  3. Modern Neutron Diffraction Methods

    • C. C. Wilson
    Pages 11-22

  4. Electron Densities and Electrostatic Properties of Materials from High Resolution X-Ray Diffraction

    • C. Lecomte
    Pages 23-44

  5. Dynamic Processes and Disorder in Materials as seen by Temperature-Dependent Diffraction Experiments

    • H. B. Buergi, S. C. Capelli
    Pages 45-58

  6. Atomic Displacement Parameters, Vibrational Spectra and Thermodynamic Functions for Crystals: A Strong Connection

    • C. M. Gramaccioli
    Pages 59-70

  7. Molecular Mechanics Modeling of Transition Metal Compounds

    • Peter Comba
    Pages 71-86

  8. Modeling Structural, Spectroscopic and Redox Properties of Transition Metal Compounds

    • Peter Comba
    Pages 87-100

  9. Molecules in Crystals — What Makes Them Different?

    • Kersti Hermansson
    Pages 101-117

  10. A New ab initio Powder Method and Profile Refinement in Materials Design: Application to Polymer Electrolytes

    • Peter G. Bruce, Graham MacGlashan, Yuri G. Andreev
    Pages 119-133

  11. Quantum Mechanical Modeling of Structure Evolution of Transition Metal Clusters and Metallocarbohedrenes

    • Hansong Cheng, Lai-Sheng Wang
    Pages 135-150

  12. Solid-State Reactivity and Implications for Catalytic Processes

    • Elena V. Boldyreva
    Pages 151-174

  13. Weak Interactions in Molecular Crystals

    • Jack D. Dunitz
    Pages 175-184

  14. Weak Hydrogen Bonds

    • Thomas Steiner
    Pages 185-196

  15. Direct and Indirect Roles of Metal Centres in Hydrogen Bonding

    • L. Brammer
    Pages 197-210

  16. Supramolecular Organization in Organometallic Crystals

    • Fabrizia Grepioni, Dario Braga
    Pages 211-222

  17. Theoretical Approaches to the Study of Non-Bonded Interactions

    • S. L. Price
    Pages 223-234

  18. Intermolecular Interactions in Molecular Crystals Studied by ab initio Methods

    • J. J. Novoa
    Pages 235-250

  19. Systematic Study of Crystal Packing

    • Carolyn Pratt Brock
    Pages 251-262

  20. Molecular Shape as a Design Criterion

    • Raymond E. Davis, James K. Whitesell, Kraig A. Wheeler
    Pages 263-274
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Keywords

About this book

Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.

Editors and Affiliations

  • Department of Chemistry, University of Durham, Durham, UK

    Judith A. K. Howard

  • Cambridge Crystallographic Data Centre, Cambridge, UK

    Frank H. Allen, Gregory P. Shields

Bibliographic Information

  • Book Title: Implications of Molecular and Materials Structure for New Technologies

  • Editors: Judith A. K. Howard, Frank H. Allen, Gregory P. Shields

  • Series Title: NATO Science Series E:

  • DOI: https://doi.org/10.1007/978-94-011-4653-1

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 1999

  • Hardcover ISBN: 978-0-7923-5816-9Due: 31 July 1999

  • Softcover ISBN: 978-0-7923-5817-6Published: 31 July 1999

  • eBook ISBN: 978-94-011-4653-1Published: 06 December 2012

  • Series ISSN: 0168-132X

  • Edition Number: 1

  • Number of Pages: XII, 354

  • Number of Illustrations: 29 b/w illustrations, 1 illustrations in colour

  • Topics: Physical Chemistry, Inorganic Chemistry, Crystallography and Scattering Methods, Computer Applications in Chemistry

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