Structure and spectroscopy of propane and propene in the solid state from neutron powder diffraction and inelastic neutron scattering

We have carried out a variable-temperature high-resolution neutron powder diffraction study of perdeuterated propane and propene, as well as an inelastic neutron spectroscopy study of both the protiated and deuterated isotopologues of each substance. Coupled with first-principles computer simulations, these provide new insights into the structure and properties of these cosmically abundant molecular solids.

Lighting up materials with X-rays: advanced X-ray excited optical luminescence probe at the BM08-XAFS/XRF beamline, SESAME

An advanced X-ray excited optical luminescence experimental probe has been developed and commissioned at the BM08-XAFS/XRF beamline, SESAME. The setup is now available to users for measuring emission spectra and performing hyperspectral mapping of a wide range of optical materials over the 200–950 nm spectral range, under monochromatic X-ray beam and laser (UV–Vis/NIR) excitation.

New frontiers in the structural analysis of nanomaterials: a deep-learning leap to bridge the gap in crystalline order

We address the challenge of solving ab initio crystal structures from X-ray powder diffraction (XRPD) data acquired from nanomaterials. Our approach employs artificial intelligence to pre-process XRPD profiles with the aim of recovering information lost by lack of crystalline order.

Variable-resolution maps (VRMs) in CCTBX and Phenix: accounting for local resolution in cryoEM

New tools implemented in CCTBX and Phenix allow the calculation of variable-resolution maps through a sum of finite-resolution atomic images expressed as analytic functions of all atomic parameters, along with their associated local resolution.

CryoQSeg: robust particle segmentation for cryo-EM with Qwen-Image-Edit

CryoQSeg, a novel cryo-EM particle segmentation algorithm harnessing the state-of-the-art Qwen-Image-Edit visual large model fine-tuned on the CryoPPP dataset, demonstrates outstanding particle picking and segmentation performance for cryo-EM imaging data.

High-pressure macromolecular crystallography as a tool for studying protein flexibility

A new concept for high-pressure macromolecular crystallography is presented and applied to five diverse proteins.

The overlooked ZIF: reviving [Cu(imidazolato)₂] from 1960s literature

This study investigates [Cu(im)₂], a zeolitic imidazolate framework (ZIF) originally discovered in the 1960s but widely overlooked since. We characterize its B polymorph with the sodalite topology. By measuring its gas-adsorption isotherms to establish its permanent porosity, we demonstrate that the origins of modern ZIFs lie much earlier than previously recognized.

Qu­antification in wavelength-resolved neutron imaging: exemplified using polyethylene to mimic hydrogen in stainless steel

We have developed a comprehensive quantitative methodology for analysing wavelength-resolved neutron transmission spectra and here demonstrate its application to metallic alloys. The approach integrates Monte Carlo simulations, which serve as a digital twin of the experiment, with NCrystal-based least-squares fitting. By using open-source software, this method resolves and quantifies trace element contributions, as demonstrated here for detecting hydrogen-equivalent concentrations below 10 wt p.p.m. in stainless steel.