Implications of molecular and materials structure for new technologies : [proceedings of the NATO Advanced Study Institute on Implications of Molecular and Materials Structure for New Technologies, Erice, Sicily, 28 May - 7 June 1998

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. Front Matter....Pages i-xii Into the New Millennium: The Present and Future of Crystal Structure Analysis....Pages 1-9 Modern Neutron Diffraction Methods....Pages 11-22 Electron Densities and Electrostatic Properties of Materials from High Resolution X-Ray Diffraction....Pages 23-44 Dynamic Processes and Disorder in Materials as seen by Temperature-Dependent Diffraction Experiments....Pages 45-58 Atomic Displacement Parameters, Vibrational Spectra and Thermodynamic Functions for Crystals: A Strong Connection....Pages 59-70 Molecular Mechanics Modeling of Transition Metal Compounds....Pages 71-86 Modeling Structural, Spectroscopic and Redox Properties of Transition Metal Compounds....Pages 87-100 Molecules in Crystals — What Makes Them Different?....Pages 101-117 A New ab initio Powder Method and Profile Refinement in Materials Design: Application to Polymer Electrolytes....Pages 119-133 Quantum Mechanical Modeling of Structure Evolution of Transition Metal Clusters and Metallocarbohedrenes....Pages 135-150 Solid-State Reactivity and Implications for Catalytic Processes....Pages 151-174 Weak Interactions in Molecular Crystals....Pages 175-184 Weak Hydrogen Bonds....Pages 185-196 Direct and Indirect Roles of Metal Centres in Hydrogen Bonding....Pages 197-210 Supramolecular Organization in Organometallic Crystals....Pages 211-222 Theoretical Approaches to the Study of Non-Bonded Interactions....Pages 223-234 Intermolecular Interactions in Molecular Crystals Studied by ab initio Methods....Pages 235-250 Systematic Study of Crystal Packing....Pages 251-262 Molecular Shape as a Design Criterion....Pages 263-274 Graph Set Analysis of Hydrogen Bond Motifs....Pages 275-290 Crystallographic Databases and Knowledge Bases in Materials Design....Pages 291-302 Computational Approaches to Crystal Structure and Polymorph Prediction....Pages 303-314 Developing Methods of Crystal Structure and Polymorph Prediction....Pages 315-320 Current Challenges in Crystal Engineering....Pages 321-339 Back Matter....Pages 341-354 Proceedings of the NATO Advanced Study Institute, Erice, Sicily, 28 May-7 June 1998