forthcoming articles

An automated workflow, PolymCrystRefine, has been developed for polymer crystal structure refinement from fiber diffraction data, combining joint force field and intensity-gradient optimization, an ROI-based data exploitation scheme, and a genetic algorithm guided by fiber-specific constraints.

Experimental measurement of partial atomic charge using standard crystallographic data is accessible to a wide range of experimental practitioners of single-crystal X-ray diffraction without the need for high-angle data or specialized software.

This work introduces a deterministic methodology for segmenting individual grain contributions from complex high-density Laue microdiffraction datasets by leveraging spatial correlations and clustering of peak appearance maps.

A low-cost, portable, medium-resolution polarizing digital light microscope device for monitoring crystal growth and for crystal harvesting is described. The device can be used with a cell phone or a personal computer for real-time imaging by professional and amateur scientists alike.

Time-resolved small-angle neutron scattering with rapid contrast variation enables direct non-invasive measurement of water permeation kinetics and membrane structure under iso-osmotic conditions for lipid membranes.

An open-source program for the calculation and visualization of polarization-derived properties of crystalline material is described, alongside the integration of a polarizing image sensor into a home-built high-throughput imaging setup.

Using a newly developed 2D X-ray diffraction orientation simulation approach to isolate overlapping martensitic reflections, this study demonstrates that niobium controls continuous lattice symmetry evolution, whereas interstitial oxygen induces localized strain fields that nonlinearly govern the structural competition between α″ martensite and the athermal ω phase.

An experimental planning and data processing pipeline for spatially resolved neutron texture analysis has been implemented within the Mantid framework. The workflow processes time-of-flight neutron diffraction data to generate experimental pole figures, enabling non-destructive quantitative texture analysis of materials and components with complex texture distributions.

A self-supervised deep learning model, Noise2Void (N2V), denoises near-field high-energy diffraction microscopy diffraction images without requiring unobtainable clean data. These images allow for lower segmentation thresholds and detection of smaller and weaker diffraction peaks, often discarded or overlooked with conventional image processing methods. The result is a ∼9% increase in reconstruction confidence and a more accurate representation of fine microstructural features.

A practical and resolution-consistent data-reduction framework is established for ultra-small-angle neutron scattering, guiding users in correcting slit-geometry smearing and multiple scattering to obtain reliable intrinsic scattering profiles across combined ultra-small-angle and small-angle neutron scattering measurements.

AES-Debye is an accurate, efficient and scalable engine for evaluating the Debye scattering equation that enables total scattering calculations for large atomistic models. Corrected pair-distance binning and numerically robust accumulation suppress discretization artifacts, while parallel CPU/GPU execution enables efficient computation of scattering intensities and pair distribution functions for structural analysis.

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

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.