NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning
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Nuclear magnetic resonance (NMR) was discovered in the first half of the 20th century. Today, neither analytical chemistry without NMR spectroscopy nor medical diagnostics without magnetic resonance imaging (MRI) could be imagined. A magnetic resonance sig ...
We analyze the direct excitation of wide one-dimensional spectra of nuclei with spin I = 1/2 or 1 in rotating solids submitted to pulse trains in the manner of Delays Alternating with Nutations for Tailored Excitation (DANTE), either with one short rotor-s ...
Taking spinon excitations in the quantum antiferromagnet CaCu2O3 as an example, we demonstrate that femtosecond dynamics of magnetic electronic excitations can be probed by direct resonant inelastic x-ray scattering (RIXS). To this end, we isolate the cont ...
A method for nuclear magnetic resonance (NMR) spectroscopy of a sample comprises preparation of the sample and carrying out an NMR spectroscopy measurement. Preparation includes excitation of long lived coherences (LLC) between the singlet state S0 and the ...
In recent years quantum antiferromagnets with an intrinsically disordered (“spin liquid”) ground state and an energy gap in the spin excitation spectrum have received a great deal of attention. In search for new experimental realizations of spin-ladder and ...
In numerous biological processes that constitute the base of living organisms, protein function is fundamentally related to internal dynamics occurring on μs-ms time scales that can give rise to chemical exchange contributions to relaxation. In a heteronuc ...
A compound binding three Gd3+ ions, {Ph-4Gd(DTTA)(H2O)(2) (3)} (where H(5)DTTA is diethylenetriaminetetraacetic acid), has been synthesized around a hydrophobic center made up of four phenyl rings. In aqueous solution the molecules start to self-aggre ...
A protocol for the ab initio crystal structure determination of powdered solids at natural isotopic abundance by combining solid-state NMR spectroscopy, crystal structure prediction, and DFT chemical shift calculations was evaluated to determine the crysta ...
The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid is determined using a protocol for NMR powder crystallography at natural isotopic abundance combining solid-state H-1 NMR spectroscopy, crystal s ...
We report the in situ and real-time monitoring of the interconversion of L- and D-alanine-d(3) by alanine racemase from Bacillus stearothermophilus directly observed by H-2 NMR spectroscopy in anisotropic phase. The enantiomers are distinguished by the dif ...
