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Full Description
NMR crystallography has blossomed as a focussed field of research in recent years and is now acknowledged as such by the International Union of Crystallography. The term 'NMR crystallography' itself has proven to be inclusive of many NMR-centric approaches which seek to solve or refine crystal structures. Since the publication of a seminal book over ten years ago, there have been numerous advances in experimental methodology, in computational tools, and in the fruitful combination of these to provide new insights into structure and dynamics in a range of solid materials.
This book presents insightful contributions describing these advances as well as a broad range of cutting-edge applications to small molecules, pharmaceuticals, biomolecules, energy materials, and more. It highlights the complementarity of NMR, diffraction, and computational approaches and presents several examples where complete structure solutions are only possible via this synergy.
Striking a balance between appealing to NMR experts and those outside the field, it will appeal to practitioners of diffraction-based crystallography and computational and theoretical chemists.
Contents
A Historical Perspective on NMR Crystallography
Introduction to the Interactions of NMR and Their Application to NMR Crystallography
Basics of X-ray and Neutron Diffraction
First-principles Calculation of NMR parameters
Quantitative Tools for Structure Selection in NMR Crystallography
Experimental Solid-state NMR of the Periodic Table: Fundamentals and Advanced Methods
Accurate Predictions of Solid-state NMR Parameters
Crystal Structure Prediction
Predicting Solid-state NMR Observables via Machine Learning
Dynamic Nuclear Polarization for Solid-state NMR Spectroscopy
Organic Molecules and Polymorphism
NMR Crystallization: The Application of NMR Strategies to Monitor the Evolution of Crystallization Processes
The Role of Non-covalent Interactions in Crystal Packing
NMR Crystallography in Pharmaceutical Development
Dynamics in Organic Solids
Resolving Structural Ambiguities via Solid-state NMR
Disorder in Inorganic Materials
Guest-Host Systems
Protein Structure from Magic-angle Spinning NMR
Applications of MAS DNP to NMR Crystallography of Bulk Molecular Solids
Metal Halide Perovskite and Perovskite-inspired Materials: Solid-state NMR of Quadrupolar Nuclei
Battery Materials
Difficult Systems
