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The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO. This method ...
Electron crystallography can reveal the structure of membrane proteins within 2D crystals under close-to-native conditions. High-resolution structural information can only be reached if crystals are perfectly flat and highly ordered. In practice, such crys ...
The growth speed of (hkl) faces in the vapour phase, the absolute structure obtained by X-ray crystallography, and the value and the sign of the pyroelectric coefficient of meta-nitroaniline (mNA) were analysed in detail. The in situ observation of morpho ...
Hydrogenases are promising templates for constructing new H-2-based catalysts. [Fe]-hydrogenase, which features an ironguanylylpyridinol (FeGP) cofactor, catalyses a reversible hydride transfer from H-2 to methenyl-tetrahydromethanopterin (methenyl-H4MPT+, ...
NATURE PUBLISHING GROUP2019
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Growing large, oriented grains of perovskite often leads to efficient devices, but it is unclear if properties of the grains are responsible for the efficiency. Domains observed in SEM are commonly misidentified with crystallographic grains, but SEM images ...
2019
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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 ...
2019
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Ultrathin aluminum nitride (AlN) films are of great interest for integration into nanoelectromechanical systems for actuation and sensing. Given the direct relationship between crystallographic texture and piezoelectric (PZE) response, x-ray diffraction ha ...
This article presents a measurement technique and data analysis tool to perform 3D grain distribution mapping and indexing of oligocrystalline samples using neutrons: Laue three-dimensional neutron diffraction (Laue3DND). The approach builds on forward mod ...
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 ...
Herein we report the assembly of large uranium(IV) clusters with novel nuclearities and/or shapes from the controlled hydrolysis of UCl4 in organic solution and in the presence of the benzoate ligands. {U6}, {U13}, {U16}, {U24}, {U38} oxo and oxo/hydroxo c ...
