A Bayesian approach to NMR crystal structure determination
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Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...
EPFL2023
The first full protocol for nuclear magnetic resonance (NMR) crystallography (NMRX) using chemical shifts was developed a decade ago, and it combines experimental isotropic chemical shifts with crystal structure prediction (CSP) and with the calculation of ...
Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...
Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...
Berlin2023
Solid-state NMR can provide information about the atomic-level microstructure and dynamics in materials as it directly probes the local nuclear environment. In the last decade, halide perovskites have drawn intense interest because of their intriguing opto ...
EPFL2022
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The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential ...
NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...
This thesis presents results of studies of novel compounds modeling complex fundamental physics phenomena. Cu2OSO4 is a copper based magnetic Mott Insulator system, where spin half magnetic moments form a new type of lattice. These intrinsically quantum pi ...
NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...
The crystal structure of the Form A polymorph of N-cyclopropyl-3-fluoro-4-methyl-5-[3-[[1-[2-[2-(methylamino) ethoxy] phenyl] cyclopropyl] amino]-2-oxo-pyrazin-1-yl] benzamide (i.e., AZD7624), determined using single-crystal X-ray diffraction (scXRD) at 10 ...
