Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state H-1 NMR spectroscopy
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In the present study the challenge of analyzing complex micro X-ray diffraction (microXRD) patterns from cement clay interfaces has been addressed. In order to extract the maximum information concerning both the spatial distribution and the crystal structu ...
We show how dynamic nuclear polarization (DNP) enhanced solid-state NMR spectroscopy can be used to characterize polymorphs and solvates of organic solids. We applied DNP to three polymorphs and one hydrated form of the asthma drug molecule theophylline. F ...
We present the results of an experimental investigation on the crystallography of the dimpled patterns obtained through wrinkling of a curved elastic system. Our macroscopic samples comprise a thin hemispherical shell bound to an equally curved compliant s ...
A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. ...
Nickel(II) and copper(II) complexes of two unsymmetrical tetradentate Schiff base ligands [Ni(Me-salabza)] (1), [Cu(Me-salabza)] (2) and [Ni(salabza)] (3), {H(2)salabza = N,N'-bis[(salicylidene)-2-aminobenzylamine] and H2Me-salabza = N,N'-bis[(methylsalicy ...
In cases where ultra-flat cryo-preparations of well-ordered two-dimensional (2D) crystals are available, electron crystallography is a powerful method for the determination of the high-resolution structures of membrane and soluble proteins. However, crysta ...
Meta stable embedded nano-sized -particles within a single grain extracted from an alloy having the nominal composition have been examined with X-ray diffraction. By applying the orientational and metric relationships that exist between the hexagonal unit ...
Recent crystal structures of G-protein-coupled receptors (GPCRs) have revealed ordered internal water molecules, raising questions about the functional role of those waters for receptor activation that could not be answered by the static structures. Here, ...
We present the science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts and benefits reaching into most areas of society. This roadmap was developed ...
Laue's experiment in 1912 of the diffraction of X-rays by crystals led to one of the most influential discoveries in the history of science: the first determinations of crystal structures, NaCl and diamond in particular, by W. L. Bragg in 1913. For the fir ...