The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs

Structural determination and crystallization behavior of paliperidone prodrugs modified with different alkyl chain lengths is described.

Unravelling the components of diffuse scattering using deep learning

A deep-learning method is applied to separate the components of diffuse scattering from chemical short-range order and the molecular form factor. The method is validated against a large simulated dataset and further tested on a real example, resulting in output components of sufficient quality to use for quantitative analysis.

Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography

Hirshfeld atom refinement with anisotropic hydrogen thermal motions estimated using sophisticated methods, such as NoMoRe and SHADE3, was applied to X-ray data collected for transition metal hydride complexes.