Crystal chemistry from powder data

The Crystal Structure of Aspartame Anhydrate from Powder Diffraction Data

Crystal and magnetic structures of multiferroics from powder diffraction data

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Molecular Crystal Structures from Powder Diffraction Data: Applications to Pharmaceutical Analysis and to the Chemistry of Dyes

A number of molecular crystal structures of two families of organic compounds pharmaceutically important heterocycles and dyes successfully solved from various powder diffraction data are presented. The obtained results demonstrate the power and reliability of powder diffraction methods in their applications to characterization solid organic materials which can only be prepared in polycrystalli...

Tetra­methyl­ammonium borohydride from powder data

In the crystal structure of the title compound, C(4)H(12)N(+)·BH(4) (-), the tetra-methyl-ammonium cations are situated on special positions with site symmetry [Formula: see text]m2. The borohydride anions are situated on special positions with 4mm site symmetry and show rotational disorder around the fourfold axis.

Extracting Crystal Chemistry from Amorphous Carbon Structures

Carbon allotropes have been explored intensively by ab initio crystal structure prediction, but such methods are limited by the large computational cost of the underlying density functional theory (DFT). Here we show that a novel class of machine-learning-based interatomic potentials can be used for random structure searching and readily predicts several hitherto unknown carbon allotropes. Rema...