forthcoming articles

We present an algorithm for unit-cell determination from a set of randomly oriented electron diffraction patterns and demonstrate its performance for two known structures (copper perchlorophthalocyanine and lysozyme) and one as-yet uncharacterized structure.

This article describes the re-formulation of Bloch waves using physical optics theory for more efficient simulation of large electron diffraction data sets.

The quasiperiodic nature of moiré patterns in homophase twisted bilayers is analyzed to understand the underlying basic periodicities and symmetries of homophase twisted bilayers built on any 2D structure.

A minimally invasive use of a focused ion beam at grazing incidence can reduce the size of bulk crystals without jeopardizing the structural and electronic order parameters.

Summary of the tools provided by the Bilbao Crystallographic Server for the analysis and determination of magnetic structures.

The planar (001) layers of external PbO4 square pyramids and internal OPb₄ tetrahedra in litharge (α-PbO) are converted into equivalent deeply corrugated (100) layers in massicot (ß-PbO) at temperatures between 850 and 925 K. The layers in both compounds are held together by van der Walls forces between Pb one pairs pointing directly or indirectly into the gap. The phase transformation of α to ß occurs through the cooperative movement of O atoms by around 1.2 Å that splits the internal O layers into two, while the Pb atoms remain in approximate cubic close packing on the outside of these layers. There is evidence for the involvement of an intermediate amorphous phase in this transformation. The need to re-break Pb—O bonds to convert back to litharge is the likely reason why massicot is metastable at ambient temperature. Please provide 1–2 sentences about the actual work in paper

Several Li⁺/Fe³⁺-doped Pbca orthoenstatite and Pbcn protoenstatite crystals were characterized revealing that varying levels of doping preferentially affect the py­rox­ene topologies.

An algorithm for dramatically reducing the number of QM calculations required to derive a flexibility model of molecules, whilst retaining the accuracy necessary for Crystal Structure Prediction, is presented. Torsional group partitioning can make previously inaccessibly large molecules tractable, and molecule 26 from the blind tests, and safinamide, are demonstrated as use cases

Bis(2,3,5,6-tetra­methyl­phen­yl)phosphine is the first secondary phosphine known to exhibit polymorphism and is observed to form two different crystalline forms depending on the solvent of crystallization. As structures of these reactive com­pounds are somewhat rare in the literature, this study expands the sum of structural knowledge of secondary phosphines, as well as revealing aspects of their supra­molecular chemistry.

Two novel benzyl­amine-based crown ether inclusion com­plexes have been synthesized and they exhibit nonlinear optical properties. Notably, [(C₆H₅-CH₂-NH₃)(18-crown-6)][TfNMs] [TfNMs = methyl­sulfon­yl)(tri­fluoro­meth­ylsulfon­yl)azanide] represents the first example of an 18-crown-6 com­plex with TfNMs as the counter-ion, enriching the family of crown ether inclusion com­plexes.

The structure solution and refinement from three-dimensional electron diffraction (3D ED) data of elemental sulfur, known to sublimate in the vacuum of transmission electron microscopes, is enabled through the use of an environmental cell with a micro-electromechanical system. This work represents the first step in characterizing sulfur's transformation into lithium polysulfides using in-situ 3D ED.

Fast readout event-based electron counting (EBEC) is a promising detection strategy to determine accurate ab initio structures of beam-sensitive small mol­ecules by MicroED. A fast EBEC approach enhances the dynamic range of MicroED data by limiting the likelihood of coincidence loss (CL) – the undercounting of electrons due to their spatially and temporally unresolved arrival on a direct electron detector. As implemented by new counting detectors, fast EBEC allows structure-worthy data sets to be captured from individual small-mol­ecule crystals in under a minute.

This article presents a comprehensive evaluation of the performance of AlphaFold3 in predicting 3D structures of RNA, highlighting its limitations and comparing it with ten state-of-the-art methods. Our findings, based on benchmarks from five test sets, offer valuable insights into the challenges of RNA structure prediction.

The structure of a curved 6–5–5–6 fused-ring system, with two benzene rings attached at both termini and a pair of phenyl­sulfonyl groups bonded to the two five-membered rings, is described.

The asymmetric unit of the title biphenyl-4-carboxamide contains two mol­ecules. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains propagating parallel to the c-axis direction.

Mol­ecules of 1-ethyl-1,3-di­hydro-2H-benzo[d]imidazole-2-thione are almost planar. In the crystal, inter­molecular N—H⋯S hydrogen bonds link the mol­ecules into pseudocentrosymmetric dimers. N—H⋯S hydrogen bonds, π–π inter­actions and a weak C—H⋯π(ring) inter­action are effective in the stabilization of the crystal structure.

In the title compound, the dihedral angle between the chromen-2-one ring system and the bromo­benzene ring is 10.29 (6)°. In the crystal, the mol­ecules are connected through C—H⋯O hydrogen bonds and π–π stacking inter­actions.

High-resolution X-ray and neutron crystallography reveal redox-dependent rearrangements in the hydrogen-bond network of ferredoxin–NADP⁺ reductase, highlighting structural changes around the FAD cofactor and shifts in water molecules that underpin its electron-transfer mechanism. These findings provide valuable insights into the functional modulation of FNR.

A high-resolution structure of carboxyspermidine decarboxylase, a member of the PLP-dependent, β/α-barrel-fold, decarboxylase family is analyzed.

We analyse both charge and spin degrees of freedom in the electron density of NiX₂(3,5-lutidine)₄ (X = Cl, Br and I) to understand the nature of magnetic exchange via through-space Ni²⁺-halide⋯halide-Ni²⁺ interactions. We propose that remarkably strong through-space magnetic exchange interactions in coordination polymers can occur when the exchange pathway is `switched-on' by just very weak covalency, and enhanced by a charge density that is naturally localized on the ligand's atoms that bond to the magnetic metal ions.

We present a novel deep-learning-based desmearing network (DSNet) that requires minimal simulation data for pre-training before fine-tuning. DSNet demonstrates excellent noise robustness and remarkable generalization performance, validated through both simulations and experiments.

A PVT equation of state has been determined for sodium fluoride with a range of validity between 12 and 950 K in temperature and 0 and 25 GPa in pressure based on a fourth-order Birch–Murnaghan expression for isothermal compression and a Mie–Grüneisen–Debye model for thermal pressure.

Hydro­static properties of highly inert perhalogenated fluids were investigated using ruby fluorescence measurements.

This study employs Kolmogorov–Arnold networks to analyze neutron and X-ray scattering from distorted lamellar phases within a wave field representation, identifying topological defects and structural transitions. It offers insights into defect structures and their impact on material properties.

This work presents a simple and robust design for a high-pressure sample environment for in situ transmission X-ray diffraction, scattering and spectroscopy studies that facilitates combination with complementary techniques such as microscopy imaging and Raman spectroscopy. The cell is light; cheap; compatible with solids, gases and liquids; covers a temperature from 100 to 500 K; covers a pressure range from 0 to 350 bar; and exclusively has finger-tight connections.

The forensic field requires versatile equipment for non-destructive characterization, analysis and inspection of 2D and 3D objects. The robotic scanner introduced here allows transmission X-ray imaging and mapping of individual photons with high-sensitivity and -resolution detectors. The broad capabilities of X-ray diffraction (XRD) imaging are now being complemented by X-ray fluorescence point analysis and mapping, multispectral macro imaging, and multispectral XRD analysis.

A novel method for precise crystal alignment in a diamond anvil cell has been developed. This method leverages Snell's law providing immediate visual feedback for alignment and offering exceptional accuracy (<0.02 mm) while being simple and fast, facilitating high-pressure diffraction experiments.

Pump–probe three-dimensional X-ray reciprocal space mapping (RSM) method is devised using energy-resolved pulses in self amplified spontaneous emission X-ray free electron beam. Extended 3D RSMs covering both the diffuse scattering and Bragg rod in a NiO thin film were obtained.

This paper describes in detail the upgraded MYTHEN III single photon counting microstrip detector developed for powder diffraction, and its performance.

The Nanobeam X-ray Experiments (NXE) instrument at the Pohang Accelerator Laboratory X-ray Free Electron Laser (PAL-XFEL) is introduced. The NXE instrument enables users to conduct X-ray experiments with nanofocused X-rays.

The theory and models implemented in the undulator sources of the ray tracing code SHADOW4 are described.

An open-source software system for managing user office operations at a large-scale research facility is presented.

The SPXF has revolutionized structural biology research through its advanced light sources, enabling crucial breakthroughs in disease research. The facility's integration of automation and cutting-edge techniques provides world-class resources for global researchers.

We applied advanced image-processing techniques, including fast Fourier Transform analysis, image registration and optical flow, to mitigate artifacts caused by system instabilities and accurately track battery electrode deformations during operation. This approach improves the reliability of high-resolution operando imaging, providing deeper insights into battery degradation and enhancing our understanding of chemomechanical interactions in battery performance.

Interacting quantum atoms and source function studies on a series of halogen-bonded complexes between substituted pyridines and X₂ or XCN molecules (X = I, Br) focus on the combined role played by the X and N interacting pairs and their local environment.

This study employs quantum crystallography to elucidate the selectivity of NSAIDs, including ibuprofen, flurbiprofen, meloxicam and celecoxib, for cyclo­oxygenase-1 and cyclooxygenase-2 enzymes by analyzing binding energy and electrostatic interactions. The findings reveal key structural determinants of NSAID selectivity, providing valuable insights for the rational design of safer and more effective anti-inflammatory drugs.

We used the Bragg coherence diffraction imaging method at the Coherent Scattering and Imaging endstation of the Shanghai Soft X-ray Free Electron Laser Facility to characterize colloidal crystals. This method successfully reproduced the static shape of crystals and we observed the defect structure of colloidal samples.

Here we identify and characterize the warping of molecular crystal lattices induced by electron beam exposure during microcrystal electron diffraction (MicroED/3DED) data collection. We find changes to consensus crystal lattice orientation that are often dramatic, and appear ubiquitous in small organic molecule crystals. This evidence highlights the relevance of crystal bending or warping as a consequence of radiation-induced damage on molecular specimens, and points to it as a fundamental source of error in MicroED/3DED data collection and structure determination.

Differences in the electronic structures of Cu(I) and Cu(II) coordination compounds with the same ligand are studied. These compounds act as a model for blue copper proteins.