Implications of Molecular and Materials Structure for New Technologies

Preface. List of Contributors. Into the New Millennium: the Present and Future of Crystal Structure Analysis; J.D. Dunitz. Modern Neutron Diffraction Methods; C.C. Wilson. Electron Densities and Electrostatic Properties of Materials from High Resolution X Ray Diffraction; C. Lecomte. Dynamic Processes and Disorder in Materials as seen by Temperature-Dependent Diffraction Experiments; H.-B. Buergi, S.C. Capelli. Atomic Displacement Parameters, Vibrational Spectra and Thermodynamic Functions for Crystals: a Strong Connection; C.M. Gramaccioli. Molecular Mechanics Modeling of Transition Metal Compounds; P. Comba. Modeling Structural, Spectroscopic and Redox Properties of Transition Metal Compounds; P. Comba. Molecules in Crystals - What Makes them Different? K. Hermansson. A New ab initio Powder Method and Profile Refinement in Materials Design: Application to Polymer Electrolytes; P. Bruce, et al. Quantum Mechanical Modeling of Structure Evolution of Transition Metal Clusters and Metallocarbohedrenes; Hansong Cheng, Lai-Sheng Wang. Solid-State Reactivity and Implications for Catalytic Processes; E.V. Boldyreva. Weak Interactions in Molecular Crystals; J.D. Dunitz. Weak Hydrogen Bonds; T. Steiner. Direct and Indirect Roles of Metal Centres in Hydrogen Bonding; L. Brammer. Supramolecular Organization in Organometallic Crystals; F. Grepioni, D. Braga. Theoretical Approaches to the Study of Non-Bonded Interactions; S.L. Price. Intermolecular Interactions in Molecular Crystals Studied by ab initio Methods from Isolated Interactions to Patterns and Crystals; J.J. Novoa. Systematic Study of Crystal Packing; C.P. Brock. Molecular Shape as a Design Criterion; R.E. Davis, et al. Graph Set Analysis of Hydrogen Bond Motifs; J. Bernstein, R.E. Davis. Crystallographic Databases and Knowledge Bases in Materials Design; F.H. Allen, G.P. Shields. Computational Approaches to Crystal Structure and Polymorph Prediction; F.J.J. Leusen, et al. Developing Methods of Crystal Structure and Polymorph Prediction; S.L. Price. Current Challenges in Crystal Engineering; G.R. Desiraju. Index.