forthcoming articles

A new efficient embedding mechanism for molecule-in-a-crystal electron density calculations during Hirshfeld atom refinement is made available in NoSpherA2 and benchmarked.

This extensive study of first-principles calculations suggests the tetragonal space group P4₃2₁2 for the multiferroic compound α-LiFe₅O₈, with a direct band gap of 2.050 eV for microstructure-free α-LiFe₅O₈ in the tetragonal space-group symmetry, smaller than that in its widely known cubic space group P4₃32. The tetragonal lattice distortion a > c is explained by relatively strong antiferromagnetic exchange interactions parallel to the c axis. Fe—O—Fe magnetic superexchange interactions, consistent with Fe 3d–O 2p hybridization, contribute to the tetragonal lattice distortion of α-LiFe₅O₈.

Variable-temperature NMR reveals a surprisingly high rotational barrier of ∼20 kcal mol⁻¹[∼83.7 kJ mol⁻¹] for (1,4-di­acet­oxy-3-methyl­naphth-2-yl)di­phenyl­phosphine oxide, stabilizing distinct conformers. This fourfold increase over theoretical predictions highlights the critical role of solvent-induced stabilization in maintaining conformational integrity in sterically congested systems.

This work introduces an integrated protocol that combines computational modeling, microscopy and directed diffraction to unambiguously identify the bending geometry in flexible organic crystals, overcoming the limitations of conventional methods. Applied to three model compounds, the protocol definitively resolved their active slip systems, providing a robust and generalizable framework essential for establishing reliable structure–property relationships in this field.

The newly developed gas-controlled capillary spinner enables continuous high-speed sample rotation during in situ powder X-ray diffraction under dynamic gas conditions. By improving the uniformity of the diffraction intensity, this system enables reliable millisecond time-resolved structural analysis for operando studies.

A rigorous integral X-ray diffuse scattering (XRDS) method is presented for experimentally determining separate size distributions for interstitial and vacancy-type dislocation loops in irradiated single-crystalline materials. This new capability is facilitated by a numerical formulation for directly evaluating the integral XRDS intensities associated with individual defect clusters, and the technique is demonstrated by analyzing measurements of ion-irradiated tungsten that show distinct size distributions for the two loop types.

A neutron microscope is presented comprising a Wolter-I nested mirror optic as condenser and a 2D array of neutron achromats as objective.

We report a data-healing strategy that restores saturated intensities and expands the usable dynamic range of total scattering measurements.

A measurement protocol and data reduction workflow are presented for obtaining single-crystal X-ray total-scattering datasets on an absolute scale, capturing both Bragg and diffuse intensities from the same dataset. The study demonstrates consistency between scale factors derived from Bragg refinements and from spherical integration of the total-scattering signal against a theoretical baseline, paving the way for structural refinements that simultaneously fit both contributions.

EQSANS-CLI is a command-line tool for small-angle neutron scattering data reduction. It exposes the full reduction pipeline through two input surfaces, an interactive terminal that accepts both slash commands and natural language, and a headless JSON mode designed for external AI agents, both built on a shared command-handler layer.

Segmental deuteration, combined with inverse contrast-matching small-angle neutron scattering (iCM-SANS) and small-angle X-ray scattering (SAXS), provides structural constraints that improve discrimination of conformation ensembles of multi-domain proteins derived from molecular dynamics (MD) simulations.

With the recent gain in popularity of grazing-incidence instruments, harmonization is needed to establish intercomparability. This large review of existing instruments and methods highlights the diversity of approaches in the community, and is a first step towards reference methods.

The Rep3D algorithm has been developed to enable rapid and accurate identification of repeats in the three-dimensional structure of proteins, significantly improving our understanding of protein functions and interactions.

The mmCIF Validator provides real-time automated validation of mmCIFs against a valid PDBx/mmCIF dictionary, available as both a Visual Studio Code extension and a standalone Python script for integration into automated workflows.

We demonstrate a Fisher-information-based strategy for optimizing the solid substrate structure in polarized neutron reflectometry experiments on soft-matter samples. The approach identifies magnetic reference layer designs that improve experimentally accessible information and provides a general framework for more efficient reflectometry experiment planning.

Temperature-dependent single-crystal X-ray, powder X-ray and neutron diffraction measurements reveal the thermal expansion behavior of FeWO₄ from 2 to 1123 K. Significant differences between natural ferberite and a FeWO₄:Fe₂WO₆ composite highlight the influence of multiphase and microstructural effects on derived thermoelastic parameters.

XRD-Rust is a Rust-accelerated reimplementation of the computational core of the pymatgen powder X-ray diffraction calculator that preserves full Python workflow compatibility while significantly improving performance for large-scale simulations. Benchmarks on large crystallographic databases show average speedups of 4–6× and peak gains of up to 719×, enabling efficient high-throughput dataset generation and faster interactive diffraction analysis.

Molecular crystal diffraction with a highly focused X-ray beam decouples crystal morphology and molecular structure by measuring magnified topographs from every reflection.

The temperature evolution of the high-harmonic incommensurate magnetic ordering of Dy³⁺ in DyFeO₃ orthoferrite is compared with the literature results on the soliton lattice of TbFeO₃ observed in an external magnetic field.

Bonse–Hart USANS measurements are often limited by counting statistics. By taking advantage of the smooth variation of I(Q) with Q, we show that Gaussian-process-based inference can recover the main structural features of the scattering profile from lower-count data and can identify when further counting no longer improves precision because instrument discretization becomes limiting.

A new example for coherent multiple scattering is presented that confirms the Teubner–Strey model with its surface scattering for porous materials.