De Novo Crystal Structure Determination from Machine Learned Chemical Shifts
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We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and compu ...
The first examples of (arene)Os(II) curcuminoid derivatives have been prepared and characterized. The neutral complexes [(p-cym)Os(curc)Cl] (1) and [( p-cym)Os(bdcurc)Cl] ( 2), together with the cationic derivatives [( p-cym)Os(curc)(PTA)][SO3CF3] (3) and ...
We report here the first fully oh initio determination of C-13 NMR spectra for several crystal structures of cholesterol, observed in various biomaterials. We combine Gauge-Including Projector Augmented Waves (GIPAW) calculations at relaxed structures, ful ...
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 ...
We report powder and single-crystal neutron diffractionmeasurements, combinedwith x-ray powder diffraction data, to unravel the complex magnetic phase diagram and exchange coupling in Co3TeO6. The magnetic structures of the various phases differ markedly f ...
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 ...
Four new heteroleptic iridium(III) complexes in the family Ir(dfppz)(2)((NN)-N-boolean AND), where Hdfppz = 1-(2,4-difluorophenyl)-1H-pyrazole and (NN)-N-boolean AND = 6-phenyl-2,2'-bipyridine (1), 4,4'-(di-tert-butyl)-6-phenyl-2,2'-bipyridine (2), 4, ...
Predictive computational methods have the potential to significantly accelerate the discovery of new materials with targeted properties by guiding the choice of candidate materials for synthesis. Recently, a planar pyrrole-based azaphenacene molecule (pyri ...
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...
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 ...