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.

An open-source program for the calculation and visualisation of polarisation-derived properties of crystalline material is described, alongside the integration of a polarising image sensor into a DIY, high-throughput, imaging setup.

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.

An analytical absorption correction for powder X-ray diffraction of flat plate samples in transmission geometry is presented. Independent determination of the optical thickness enables reliable refinement of atomic displacement parameters.

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 general solution of the problem of observing isoscattering points in the form factors of quasi-spherical particles under contrast variation in a small-angle scattering experiment is presented. It uses the approach of basic functions extended to the practical area by considering experimental isopoints as caustic-type nodes.

Modifications of the fundamental equation of X-ray stress analysis are proposed that allow correction of the hoop and longitudinal stresses obtained from sin²ψ measurements on samples featuring an inhomogeneous surface topography. The formalism is verified by angle- and energy-dispersive measurements performed on a ferritic steel sample with cylindrically shaped regions with different central angles.

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

We performed grazing-incidence total X-ray scattering on an indium tin oxide thin film using a convergent incident beam. This approach enables the acquisition of total scattering profiles up to Q = 21 Å⁻¹, demonstrating the feasibility of laboratory instruments for thin film pair distribution function analysis.

We present a state-of-the-art X-ray scattering laboratory within the ITACA.SB Research Infrastructure, enabling multi-scale structural characterization of biological specimens and advanced materials through integrated small- and wide-angle X-ray scattering (SAXS/WAXS) techniques. The platform supports simultaneous SAXS/WAXS acquisition, scanning microscopy, ultra-SAXS and size-exclusion chromatography SAXS measurements, and demonstrates high versatility through applications to complex biological systems, fibers, proteins and micelles.

DISCO is a program capable of calculating the X-ray contrast factor for single- and polycrystalline materials in real time.

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.