forthcoming articles

The first reconstruction of an experimental one-particle reduced Wigner function for electrons in molecular crystals is reported. It relies on an ensemble N-representable model jointly refined from the X-ray diffraction and Compton scattering data.

The stability factors of ice bilayers with different arrangements and hydrogen atoms in hydrogen bonds are established. A topological condition for the assembly of bilayers from individual fragments is proposed. Methods for producing bilayers and the main challenges are described.

We investigate the spectral properties of two distinct classes of two-dimensional random substitutions: a family of constant-shape block random substitutions and the random Fibonacci direct product variation, which is a nonconstant-shape but geometrically compatible random inflation rule.

The crystal structure of Pb₄Sr₁₄Fe₂₃O₅₂, a phase synthesized in 2006 whose structure remained unsolved so far, has been fully determined by combining three-dimensional electron diffraction with atomic resolution STEM imaging. The study reveals a commensurately modulated sheared structure derived from the parent ferrite Sr₄Fe₆O_13–δ.

The crystal structure of ammonium molybdate tetra­hydrate was investigated using time-of-flight neutron diffraction. Three of the six ammonium ions exhibited hy­dro­gen-site disorder in the asymmetric unit, which was correlated with the surrounding hy­dro­gen-bonding network.

An open-source entropy-regularized deconvolution workflow is presented for denoising tomographic reconstructions from cryo-electron microscopy.

Structural and biochemical characterization of the extracellular fungal catalase ClCPO uncovers an unexpected phenol oxidase promiscuity. Crystal structures, substrate docking and electron-transfer pathway analysis identify ligand-binding regions and support a working mechanistic model for catalase-associated phenol oxidase activity.

Protein structures determined by serial femtosecond crystallography are indistinguishable when measured with 3 and 10 fs X-ray pulses, indicating no structural benefit from further shortening the pulse duration under the studied conditions.

Reaction of lithium metal with dry N,N-di­methyl­acetamide and N,N-tetra­methyl­urea produced crystals of the lithium N,N-di­methyl­acetoacetamidate and N,N-tetra­methyl­urea produces crystals of the lithium bis-1,2-(N,N-di­methyl­amino)­ethan-1-one-2-olate.

In the crystal structure of the title compound, the cadmium cations are linked by μ-1,1 bridging chloride anions into chains that are additionally connected by O—H⋯N hydrogen bonding via the water mol­ecules of crystallization into layers.

The synthesis and crystal structure of di­bromido­bis­[1-butyl-4-(pyridin-2-yl)-1,2,4-triazol-5-yl­idene]palladium(II) are presented

The dinuclear S,N-chelate title complexes feature a halide-bridged rhomboid-shaped Cu(μ₂-X)Cu (X = I, Br) core with Cu⋯Cu contacts of 2.8249 (5) and 2.7631 (6) Å, respectively. The two isostructural complexes crystallize in the triclinic space group P1 with half mol­ecule in the asymmetric unit.

The asymmetric unit contains two mononuclear units of the complex, each consisting of one deprotonated ligand, one thio­cyanate anion (SCN⁻) coordinated through its nitro­gen atom, one free water mol­ecule, and one free 5-bromo­salicyl­aldehyde mol­ecule, forming a co-crystal. The copper atom is four-coordinate, adopting a slightly distorted square-planar geometry defined by the tridentate ligand and the nitro­gen atom of the thio­cyanate anion. The water mol­ecule plays a key role in linking the two complex units through O–H⋯O hydrogen bonds. In the crystal, C—H⋯O and C—H⋯Br hydrogen bonds allow the free 5-bromo­salicyl­aldehyde mol­ecule to form a bridge between two adjacent layers.

A (meth­oxy­meth­yl)-substituted 1,2,4,5-tetra­zine was treated with BBr₃ to obtain both the (hy­droxy­meth­yl)- and (bromo­meth­yl)-substituted 1,2,4,5-tetra­zine; all three compounds were characterized by single-crystal X-ray diffraction measurements, which revealed the formation of inter­molecular π–π stacks for all tetra­zines, as well as hydrogen-bonded dimers of the tetra­zine alcohol.

The title mol­ecule is present in its 3-imino-3H-isoindol-1-amine tautomeric form. In the crystal, inter­molecular N—H⋯N hydrogen bonds lead to the formation of infinite chains propagating parallel to [001].

In the title compound, all the cations occupy tetra­hedral sites, with the exception of rubidium, whose coordination number is twelve. The three types of tetra­hedra are linked at their vertices to form double layers stacked along the c-axis direction. The planes occupied by the rubidium ions are sandwiched between these layers.

For the first time, the recombinant core BoNT/A expressed in Escherichia coli and nicked in vitro is shown to be structurally identical to native BoNT/A from Clostridium botulinum, enabling direct activity comparison between the recombinant product and the native toxin.

We have determined the crystal structure of an isomerase catalyzing two steps in histidine and tryptophan biosynthesis with a bound light-switchable competitive inhibitor. The work identifies explains the mode of action of the inhibitor and describes the discovery of an hitherto unknown third phosphate-binding site of the enzyme.

The crystal structure of H. pylori MurI is reported at 1.43 Å resolution.

We describe a means to enable site-specific X-ray absorption spectra from Rietveld refinement of powder diffraction across an absorption edge using a variational approach to ensure Kramers–Kronig consistency.

This work demonstrates that higher-order Bragg diffraction peaks in grazing-incidence small-angle X-ray scattering provide enhanced sensitivity to lateral structural parameters. Exploiting this information enables accurate three-dimensional reconstruction of hole patterns from limited-angle data, reducing acquisition time requirements for laboratory-scale X-ray metrology.

A micromagnetic framework of magnetic small-angle neutron scattering (SANS) is developed, which incorporates weak symmetric anisotropic exchange and predicts new angular harmonics in magnetic SANS cross sections of polycrystalline ferromagnets.

An inexpensive device based on a Raspberry Pi can give neutron scattering instruments the ability to carry out stroboscopic measurements in a relatively simple and flexible fashion. Stroboscopic measurements can be used to study fast kinetic processes in condensed matter systems.

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

QuickProcess2 (QP2) unifies real-time image visualization, automated multi-pipeline data processing and experiment management into a single open-source platform for synchrotron macromolecular crystallography beamlines, enabling live quality assessment and concurrent data reduction for both standard rotation and serial crystallography experiments.

Incorporating molecular intensity gradients into an iterative projection algorithm enables model-free electron-density reconstruction even for low-solvent macromolecular crystals.

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.

Sodium-free borosilicate glass thin films synthesized from di­phenyl­borosiloxane exhibit enhanced hydro­phobicity, offering a promising solution for durable surface modification of neutron experimental tools.

The DanMAX beamline at the MAX IV laboratory is designed for in situ and in operando studies using powder X-ray diffraction, total scattering, and full-field imaging in the 15–35 keV energy range.

A small-radius-of-curvature bendable mirror system is developed for dynamic focusing in X-ray free-electron laser and synchrotron radiation beamlines, and a transfer-learning neural-network and differential-evolution framework is used for force-to-shape modeling and inverse optimization. The method achieves nanometre-level surface-profile prediction and sub-newton end-force recovery, which provides an efficient route for rapid and repeatable tuning of active X-ray focusing mirrors.

This paper presents a machine-learning-based approach for early fault detection in vacuum ion pumps at European XFEL by analyzing pressure data to detect fault precursors. The developed method enables predictive maintenance, reducing unplanned downtime and improving operational reliability.

A high-resolution monochromator for the 8.41 keV ¹⁶⁹Tm nuclear resonance is presented enabling nuclear resonant scattering on Tm compounds at PETRA III beamline P01. Hyperfine parameters and phonon densities of states of metallic Tm and Tm₂O₃ are studied.

A particle swarm optimization-based automated two-mirror alignment method was developed to restore high-flux beams in approximately 5 min, and its 15 month deployment demonstrated its robustness and reliability.

The XSS beamline at PAL-XFEL provides a femtosecond time-resolved Bragg coherent X-ray diffraction imaging setup, optimized for tracking transient lattice dynamics and nanoscale strain fields within single crystals during dynamic processes.

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.

We have developed a comprehensive quantitative methodology for analysing wavelength-resolved neutron transmission spectra and 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.

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

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.

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

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.

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.

The structure of the title compound is described in terms of the isostructural cobalt compound with particular regard on the different π–π inter­actions between the pyridinium ions.

In the title compound, the dihedral angle between the naphthalene fused-ring system and the amide group is 42.18 (9)°. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into (100) sheets.