forthcoming articles

The next-generation machine-learning force field FFLUX is applied to ice polymorphs Ih, II and XV. Under the quasi-harmonic approximation, Gibbs free energies are calculated using FFLUX at a significantly reduced computational cost compared with the commonly used density functional theory methods. However, the parametrized non-bonded potentials impede the accuracy of the model, leading to large errors in the free energies calculated.

For any periodic tilings of the plane by congruent polygons, growth functions are derived that count the numbers of vertices, edges and faces as the coverage expands. The functions are computed as polynomial formulas in a Python program and analyzed graphically using orphic diagrams.

Low-concentration poly(ethylene oxide) exhibit the polymorph-dependent effects on both the surface and bulk crystal growth of carbamazepine polymorphs. These polymorph-dependent effects of PEO were mainly attributed to the polymer enrichment at the interface and different crystal surface-polymer interactions.

The first theoretical predictions of the phase transitions, elastic properties and thermal behavior of AuMTe₂ (M = Ga, In) chalcopyrite compounds are presented. Using density functional theory and the quasi-harmonic Debye model, key mechanical and thermodynamic properties are analyzed, offering insights valuable for future experimental validation.

A new orthorhombic crystal Pb₅(PO₄)₃OH_δ of space-group symmetry Pnma significantly differs differing from the hexagonal apatite phases of Pb₁₀(PO₄)₆O and Pb₅(PO₄)₃OH.

It is shown that the evolutionary algorithm USPEX can successfully predict stable stoichiometries of co-crystals and how synthon analysis helps to aid crystal structure prediction by identifying the likeliest structures.

The charge-density distribution at ultrahigh resolution of quercetin dihydrate crystal reveals a subtle disorder in the catechol ring system. The electrostatic complementarity between the quercetin molecule and its surroundings is good with the water molecules, but less so in the aromatic stacking region.

The hydro­thermal synthesis and structural characterization of four novel 3D pillared-layer metal–organic frameworks are studied, revealing how the malleability of copper coordination geometries drives diverse supramolecular isomerism. The findings provide new insights into designing advanced hybrid materials with tailored properties, emphasizing the significant role of reaction conditions and metal ion flexibility in determining network topologies.

The structures of nine hexa­methyl-[1,1′-bi­phenyl]-4,4′-di­ammonium (HMB) salts are described

Three examples of data processing of chemical crystallography 3D ED rotation data using the DIALS package are presented. These examples are taken from a standard transmission electron microscope, and from two commercial instruments, each equipped with a low-noise pixel array detector optimized for diffraction studies.

The photophysical properties of two novel Cu-based metal–organic frameworks (MOFs) were investigated by fluorescence spectroscopy. One of the MOFs shows an obvious `turn-on' fluorescence enhancement effect towards flaza­sulfuron and the potential application for sensing flaza­sulfuron in water with high selectivity and sensitivity was also investigated in detail.

In the title compound, the two 4-bromo­benzoyl groups are attached in a non-coplanar fashion to the naphthalene ring system and are oriented in opposite directions.

The crystal structures of the title compounds feature C—H⋯π inter­actions as well as O—H⋯O and C—H⋯O hydrogen bonds.

The structure of the aryl ethynylene mol­ecule, 1,2-bis-(2,3,4,5-tetra­fluoro­phenyl­ethyn­yl) benzene includes two unique mol­ecules in the unit cell. Both feature intra­molecular sp²-C—H⋯F hydrogen bonds in addition to inter­molecular C—H⋯F hydrogen bonds.

The tri­ethyl­ammonium nitrate cocrystal of 5,5′-(triaz-1-ene-1,3-di­yl)bis­(3-nitro-1H-1,2,4-triazole), obtained unintentionally from 3-amino-5-nitro-1,2,4-triazole (ANTA), exhibits extensive hydrogen bonding and modulation by pseudo-translation with Z* = 4.

The crystal structure of the title non-liquid crystal compound is consolidated by C—Br⋯O=C type contacts running continuously along the [001] direction.

The most often used negative stains for single-particle analysis are based on the radioactive element uranium. Here, two stains based on tungsten or molybdenum are re-established as nonradioactive substitutes to allow a broader user base to use negative-staining electron microscopy in structural biology projects.

The structure of the Burkholderia cenocepacia short-chain dehydrogenase/reductase (SDR) in complex with NADP⁺ and benzoic acid is presented. Analysis of the structure reveals a distinctive active-site architecture, suggesting that this protein is part of the divergent SDR subgroup.

Persistent H. pylori infection causes gastric ulcers and cancer, and multidrug resistance is increasing globally. The 2.5 Å resolution structure of H. pylori glutamyl-tRNA synthetase was determined as a first step towards rational drug discovery.

The production, crystallization and three crystal structures of macrophage migratory inhibitory factor from T. vaginalis are reported.

Depth-dependent investigation of the principal stress gradients in a sputtered coating applying asymmetric diffraction and different data evaluation routines.

Intensity correction factors for grazing incidence X-ray diffraction are derived theoretically and applied to experimental data of thin film samples with different textures. The provided corrections promise improved quality of crystal structure solutions from thin films and allow quantitative texture and phase analysis.

The impact of sample thickness and experimental noise on angular correlation analysis from scanning electron nanobeam diffraction patterns of disordered carbon are investigated and analyzed regarding the interpretability of the analysis results.

By applying the new technique of extended-range high-energy-resolution fluorescence detection (XR-HERFD), developed from high-resolution resonant inelastic X-ray scattering and HERFD, the analysis of data from all three techniques is explained to discover new physical processes in matter, with solid manganese as an example.

This article reports an investigation into the effects of specific radiation damage to halogenated ligands in crystal structures of protein–inhibitor complexes.

This article describes the implementation of GRIP as a module of GRASP, enabling the fully three-dimensional visualization and analysis of data collected on small-angle neutron scattering instruments.

For the first time, a multimodal reconstruction of a magnetic thin-film structure has been found using polarised neutron reflectivity. This has been achieved by implementing the Bayesian approach in combination with error correction based on the maximum likelihood method and instrument function optimization.

Here we describe TOMOMAN (TOMOgram MANager), an extensible open-sourced software package for handling cryo-electron tomography data preprocessing. TOMOMAN streamlines interoperability between a wide range of external packages and provides tools for project sharing and archival.

The L-edge extended X-ray absorption fine structure (EXAFS) spectra of the entire set of lanthanide oxides were collected and modeled, taking into consideration the aggregation of inequivalent absorbing sites, geometric parameterization of the crystal lattice and multielectron excitation removal.

This study proposes an operation optimization framework for impurity-free recycling of spent lithium-ion batteries. Using a hybrid population balance equation integrated with a data-driven condition classifier, the study firstly identifies the optimal batch and semi-batch operation conditions that significantly reduce the operation time with 100% purity of product; detailed guidelines are given for industrial applications.

A slit-less wavelength-dispersive spectrometer design using a single-bounce monocapillary that aligns the sample on the Rowland circle, enhancing photon throughput and maintaining resolution. The compact design supports flexibility and reconfiguration in facilities without complex beamline infrastructure, significantly improving detection efficiency.

Synchrotron techniques have been used in the analysis of crystal structure and compositions of materials, in particular for analyzing the crystallization kinetics and phase segregation of perovskite solar films on humidity probing.

The performances of a spherically bent Bragg analyzer and a cylindrically bent Laue analyzer in an X-ray Raman/emission spectrometer are compared.

Characterization of an SiC free-standing membrane to be used as an X-ray beam intensity monitor.

X-ray ensemble diffraction microscopy (XEDM) is an approach to enhance the signal-to-noise ratio in high-frequency regions of scattering. This article presents direct imaging of 55 nm core–shell silica–gold nanoparticles at a 6.8 nm resolution and 19 nm nodavirus-like-particles in solution at a 2.6 nm resolution to demonstrate the high spatial resolution that is difficult to achieve by conventional coherent diffraction microscopy.

We introduce a novel approach for a real-time dual-frequency feedback system which has been firstly used at the hard X-ray nanoprobe beamline of Shanghai Synchrotron Radiation Facility. It can efficiently stabilize the X-ray beam position and stability in parallel, making use of different optical systems in the beamline.

In this work, we show that the use of ethanol to increase image contrast when imaging cardiac tissue with synchrotron X-ray phase-contrast imaging leads to heterogeneous tissue shrinkage, which has an impact on the 3D organization of the myocardium.

This review focuses on low-dose near-field X-ray speckle phase imaging in the differential mode introducing the existing algorithms with their specifications and comparing their performances under various experimental conditions.

Refinement of the hemimorphite crystal structure using single-crystal synchrotron X-ray diffraction data collected at high pressure revealed a structural phase transition into an incommensurately modulated structure, accompanied by the appearance of satellite reflections.

A 3.3 Å resolution map and structural model of the TOM complex from Drosophila melanogaster were determined by single-particle cryoEM. The complex was extracted from native membranes of the fly retina following targeted expression of a Tom40 transgene.

(Time-resolved) macromolecular crystallography at the new ID29 beamline at the ESRF is described.

The crystal structure of 4-amino-3,5-di­chloro­pyridine was determined by single-crystal X-ray diffraction technique and its mol­ecular inter­actions were investigated.

The central atom of the complex anion is coordinated by one tri­phenyl­phosphane and three chlorido ligands. The negative charge is balanced by a tri­phenyl­phospho­nium cation. Two benzene solvent mol­ecules are also present in the asymmetric unit.

Distortions of the octa­hedral {N₆}-coordination of the Fe^II ion in the title complex Fe(dpa)₂(N₃)₂ are described in terms of bond-length and angle variations alongside to the different kind of inter­molecular hydrogen bonds between the azide ions and the dpa ligands of the complex and the water mol­ecule of crystallization.