Implications of Molecular and Materials Structure for New Technologies

Into the New Millennium: the Present and Future of Crystal Structure Analysis.- Modern Neutron Diffraction Methods.- Electron Densities and Electrostatic Properties of Materials from High Resolution X Ray Diffraction.- Dynamic Processes and Disorder in Materials as seen by Temperature-Dependent Diffraction Experiments.- Atomic Displacement Parameters, Vibrational Spectra and Thermodynamic Functions for Crystals: a Strong Connection.- Molecular Mechanics Modeling of Transition Metal Compounds.- Modeling Structural, Spectroscopic and Redox Properties of Transition Metal Compounds.- Molecules in Crystals - What Makes them Different?>.- A newab initio Powder Method and Profile Refinement in Materials Design: Application to Polymer Electrolytes.- Quantum Mechanical Modeling of Structure Evolution of Transition Metal Clusters and Metallocarbohedrenes.- Solid-State Reactivity and Implications for Catalytic Processes.- Weak Interactions in Molecular Crystals.- Weak Hydrogen Bonds.- Direct and Indirect Roles of Metal Centres in Hydrogen Bonding.- Supramolecular Organization in Organometallic Crystals.- Theoretical Approaches to the Study of Non-Bonded Interactions.- Intermolecular Interactions in Molecular Crystals Studied by ab initio Methods From isolated interactions to patterns and crystals.- Systematic Study of Crystal Packing.- Molecular Shape as a Design Criterion.- Graph Set Analysis of Hydrogen Bond Motifs.- Crystallographic Databases and Knowledge Bases in Materials Design.- Computational Approaches to Crystal Structure and Polymorph Prediction.- Developing Methods of Crystal Structure and Polymorph Prediction.- Current Challenges in Crystal Engineering.