Nuclear Magnetic Shieldings and Molecular Structure

Invited Lectures.- An Overview of Nuclear Shielding Calculations.- Experimental and Theoretical Studies of the Chemical Shift Tensors of Pnictides and Fluorophosphates.- Solid State NMR Chemical Shifts of Chalcogenides and Phosphides.- Intra- and Intermolecular Electrical Effects on Nuclear Magnetic Resonance, Nuclear Quadrupole Resonance and Infra-Red Spectroscopic Parameters from Ab Initio Calculation and Experiment: From CO to Proteins.- The Nuclear Shielding Surface: The Shielding as a Function of Molecular Geometry and Intermolecular Separation.- Ab-Initio Calculation and Analysis of Nuclear Magnetic Shielding Tensors: the LORG and SOLO Approaches.- The IGLO Method. Recent Developments.- Electronic Current Density Induced by Magnetic Fields and Magnetic Moments in Molecules.- Shielding Tensor Data and Structure: The Bond-Related Chemical Shift Concept.- Investigation of Structural Phase Transitions in Oxide Materials Using High-Resolution NMR Spectroscopy.- A Model Study of Chemical Shielding in a Partially Hydrated Dipeptide.- Efficient Implementation of the GIAO Method for Magnetic Properties: Theory and Application.- Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory.- Applications of NMR Shielding Constant Calculations in Mineralogy and Geochemistry.- Applications of Dipolar NMR Spectroscopy in Characterizing Nitrogen and Phosphorus Shielding Tensors.- Comparisons of Shielding Anisotropies for Different Nuclei and Other Insights into Shielding from an Experimentalist’s Viewpoint.- An Origin-independent Theory for Calculation of NMR Shielding Constants.- Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants.- Carbon-13 Chemical Shielding Tensors in Sugars: Sucrose and Methyl-?-D-glucopyranoside.- IGLO Calculations of 29Si NMR Chemical Shift Anisotropies in Silicate Models.- Effects of Isotopic Substitution and Temperature on Nuclear Magnetic Shielding.- The Role of NMR Shifts in Structural Studies of Glasses, Ceramics and Minerals.- The Influence of Structure and Geometry on the 31P, 29Si,
13C and 1H Chemical Shifts.- Nitrogen shielding tensors.- 1H and 13C Solid-State NMR Studies of Catalytic Reactions on Molecular Sieves.- Theoretical Study of Chemical Shielding in Silatrane and its Derivatives.- Ab Initio IGLO Studies of the Conformational Dependence of the ?-Effect in the 13C NMR Spectra of Cyclic Hydrocarbons.- Gas Phase Measurement and Ab Initio Calculations of 77Se and 113Cd Chemical Shifts.- Overview and Directions for the Future.- Abstracts of Poster Presentations.