IUCrJ

IUCrJ

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IUCrJ is a leading open-access journal published by the IUCr. https://journals.iucr.org/m/

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IUCrJ
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Aurelien Personnaz et al.: AXIS: a Lab-in-the-Loop machine learning approach for automated detection of macromolecular crystals #StructuralBiology #AI #LabInTheLoop ... #IUCr https://journals.iucr.org/paper?S2052252526001399

journals.iucr.orgAXIS: a Lab-in-the-Loop machine learning approach for automated detection of macromolecular crystalsAXIS (AI-based Crystal Identification System) combines artificial intelligence with an iterative Lab-in-the-Loop approach for automated crystal detection. AXIS ensures high performance in crystal detection, requires small training datasets and facilitates rapid adaptation to local and changing conditions at any given facility.
IUCrJ
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Lisa Randolph et al.: Probing laser-driven surface and subsurface dynamics via grazing-incidence XFEL scattering and diffraction #FemtosecondLasers #GISAXS #GID @UniSiegen@tudresden_de@uni_mainz...#IUCr https://journals.iucr.org/paper?S2052252526001727

journals.iucr.orgProbing laser-driven surface and subsurface dynamics via grazing-incidence XFEL scattering and diffractionWe demonstrate a grazing-incidence XFEL platform that simultaneously records time-resolved GISAXS and GID, enabling depth-selective probing of ultrafast surface and subsurface dynamics in a laser-irradiated gold film. The approach correlates nanoscale morphology evolution with lattice compression, melting and recrystallization, providing benchmarks for ultrafast laser–matter interaction models.
IUCrJ
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Julien Haines: Kinetic effects yield different results on the timescales of laboratory and synchrotron high-pressure experiments @umontpellier...#IUCr https://journals.iucr.org/paper?S2052252526001569

journals.iucr.orgKinetic effects yield different results on the timescales of laboratory and synchrotron high-pressure experimentsKinetic effects can be a critical factor in the study of high-pressure phase transitions. X-ray diffraction experiments on the timescales of the laboratory and the synchrotron can provide complementary results on such transformations.
IUCrJ
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Jon Cooper: Enzyme therapy in a structural light @ucl...#IUCr https://journals.iucr.org/paper?S2052252526001557

journals.iucr.orgEnzyme therapy in a structural lightThe paper by Gilski et al. in this issue [IUCrJ (2026), 13, 132–145] focuses on the stereochemical analysis of the catalytic mechanism of asparaginases with the aim of resolving key ambiguities in the mechanism. These enzymes have found truly remarkable therapeutic success in the treatment of childhood leukemias.
IUCrJ
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M​auro Gemmi et al.: Round robin on structure analysis from 3D electron diffraction data @stockholms_univ@stockholms_univ@stockholms_univ@stockholms_univ@stockholms_univ@uni_mainz@unibasel@uni_mainz...#IUCr https://journals.iucr.org/paper?S205225252600045X

journals.iucr.orgRound robin on structure analysis from 3D electron diffraction dataThis blind test uses three known samples to determine the accuracy limits of 3D electron diffraction and to assess various challenges. The study aims to evaluate how well different users with diverse experimental setups can perform tasks such as hydrogen-atom detection, mixed occupancy analysis and absolute structure determination. By comparing results across multiple participants and platforms, we can gauge the reliability of the method and identify potential areas for improvement in 3D electron diffraction techniques.
IUCrJ
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M​artin V. Appleby et al.: Modelling of radiation damage and beam-induced heating of room-temperature samples at extremely high flux MX beamlines #RadiationDamage #MacromolecularCrystallography ... #IUCr https://journals.iucr.org/paper?S2052252525011224

journals.iucr.orgModelling of radiation damage and beam-induced heating of room-temperature samples at extremely high flux MX beamlinesModelling of radiation damage and beam-induced heating at extremely high flux macromolecular crystallography beamlines is presented.
IUCrJ
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Sato and Senda: Application of differential scanning fluorimetry to X-ray protein crystallography #ProteinThermalStability #ProteinCrystallization #ImprovementOfCrystalQuality @TohokuUniPR...#IUCr https://journals.iucr.org/paper?S2052252526000072

journals.iucr.orgApplication of differential scanning fluorimetry to X-ray protein crystallographyDifferential scanning fluorimetry (DSF) assesses protein thermal stability in solution using a standard real-time PCR instrument. Optimizing the protein buffer composition and crystallization conditions through DSF can significantly enhance crystal quality.
IUCrJ
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Jack Stubbs et al.: Automated microbatch-under-oil phase diagrams to rationalize serial crystallography sample preparation #SerialCrystallography #SamplePreparation #PhaseDiagrams @unisouthampton@uniofexeter...#IUCr https://journals.iucr.org/paper?S2052252526000448

journals.iucr.orgAutomated microbatch-under-oil phase diagrams to rationalize serial crystallography sample preparationAn automated, low-volume microbatch-under-oil crystallization approach is described that rapidly maps phase diagram boundaries. This approach rationalizes the production of microcrystal suspensions for serial crystallography by explicitly distinguishing metastable from nucleation zones, thereby replacing empirical trial and error with a quantitative guide to sample optimization.
IUCrJ
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Nikita E. Bogdanov et al.: Catching new modulated high-pressure phases of δ-chlorpropamide: when the experimental setup matters #Chlorpropamide #PhaseTransitions #HighPressure ... #IUCr https://journals.iucr.org/paper?S2052252525011601

journals.iucr.orgCatching new modulated high-pressure phases of δ-chlorpropamide: when the experimental setup mattersCommensurately and incommensurately modulated phases of chlorpropamide have been obtained for the first time on hydro­static compression of its δ polymorph.
IUCrJ
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M​iroslaw Gilski et al.: Stereochemical aspects of the nucleophilic attack in different classes of l-asparaginases #Hydro­lase #Amido­hydro­lase #ReactionMechanism ... #IUCr https://journals.iucr.org/paper?S2052252525010826

journals.iucr.orgStereochemical aspects of the nucleophilic attack in different classes of l-asparaginasesStereochemical analysis based on the principle of structure correlations has been carried out to identify the primary nucleophile residue in each of the three classes of l-asparaginases and in a group of classless enzymes, helping to confirm their classification.
IUCrJ
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Grzechnik et al.: Phase transitions in rutile-related V0.92O2 synthesized at high pressures and tem­per­a­tures #VanadiumOxides #ExtremeConditions #PhaseTransitions ... #IUCr https://journals.iucr.org/paper?S2052252525010693

journals.iucr.orgPhase transitions in rutile-related V0.92O2 synthesized at high pressures and tem­per­a­turesPhase transitions in metastable rutile-related V0.92O2 were studied with single-crystal X-ray diffraction and measurements of electronic transport properties at extreme conditions. The high-tem­per­a­ture incommensurate phase was found to be insulating.
IUCrJ
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Lei Wang et al.: AutoLEI: An XDS-based pipeline with graphical user interface for automated real-time and offline batch 3D ED/microED data processing #MicroED #ElectronCrystallography @stockholms_univ@ANUmedia...#IUCr https://journals.iucr.org/paper?S2052252525010784

journals.iucr.orgAutoLEI: An XDS-based pipeline with graphical user interface for automated real-time and offline batch 3D ED/microED data processingA pipeline with a graphical user interface for real-time and offline 3D ED/microED data processing by XDS was developed. The pipeline aims to improve efficiency, minimize redundant data processing work and provide users with real-time feedback during data collection.
IUCrJ
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Larissa Lopes Cavalcante et al.: Crystal structure of di­acet­y­lene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT #IntermolecularInteractions #MolecularCrystals ... #IUCr https://journals.iucr.org/paper?S2052252525010486

journals.iucr.orgCrystal structure of di­acet­y­lene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFTThe crystal structure and thermal expansion behaviour of di­acet­y­lene were determined via diffraction methods and supplemented by spectroscopic techniques. The similarities to the structure of acetylene and implications for Titan in situ exploration are discussed.
IUCrJ
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Yanhong Wang et al.: Anisotropic diffraction of materials with fibre symmetry: application to chitin cuticle @QMUL@QMUL...#IUCr https://journals.iucr.org/paper?S2052252525009686

journals.iucr.orgAnisotropic diffraction of materials with fibre symmetry: application to chitin cuticleA generalized diffraction model is presented for anisotropic nanomaterials with fibre symmetry, enabling the extraction of 3D orientation, strain and angular dispersion from wide-angle X-ray scattering patterns without sample rotation. Validated on chitinous Bouligand structures in shrimp cuticle, this framework allows robust multi-reflection analysis and is broadly applicable to complex biological and synthetic fibre-based materials.
IUCrJ
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J. Bernard Heymann: The relationship between the Ewald sphere and exit wave explored using focal series electron micrographs #ElectronMicroscopy #CryoEM #ImageFormation ... #IUCr https://journals.iucr.org/paper?S2052252525010796

journals.iucr.orgThe relationship between the Ewald sphere and exit wave explored using focal series electron micrographsThe Ewald sphere is inherent in image formation in the electron microscope and must therefore be part of the reconstruction of cryoEM maps. This study examines linear image-formation theory to show how Ewald sphere information derives from focal series micrographs and relates to the exit wave. It concludes by suggesting the proper way to correct for the contrast transfer function for cryoEM reconstruction.
IUCrJ
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Justin Bergmann et al.: Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin #HirshfeldAtomRefinement #QuantumCrystallography @lundsuni@RWTH...#IUCr https://journals.iucr.org/paper?S2052252525010188

journals.iucr.orgLinear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxinLinear-scaling fragment Hirshfeld atom refinement has been implemented in Olex2 within the NoSpherA2 interface, which also solved previous issues with hydrogen bonds. This allowed the refinement of two small proteins, crambin and rubredoxin (the latter including a metal site), with quantum mechanical aspherical atomic form factors.
IUCrJ
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Rayk A. Schmitz et al.: Obtaining single crystals containing cationic porphyrins from aqueous solutions: a systematic approach including nano-crystallization, organic modifiers and gel crystallization #Gel #Porphyrin ... #IUCr https://journals.iucr.org/paper?S2052252525009716

journals.iucr.orgObtaining single crystals containing cationic porphyrins from aqueous solutions: a systematic approach including nano-crystallization, organic modifiers and gel crystallizationA stepwise guide to the crystallization of charged molecules from aqueous solutions is presented.
IUCrJ
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Chao-Sheng Chen et al.: Structure of the bacteriophage PhiKZ non-virion RNA polymerase bound to a p119L open promoter analogue #CryoEM @imperialcollege@telavivuni1...#IUCr https://journals.iucr.org/paper?S2052252525009273

journals.iucr.orgStructure of the bacteriophage PhiKZ non-virion RNA polymerase bound to a p119L open promoter analogueBacteriophage ΦKZ is a massive bacterial virus with potential as a therapy for Pseudomonas aeruginosa, which forms a bacteriophage nucleus in infected cells to exclude the host immune system, and transcribes its genes with its own, non-canonical multi-subunit RNA polymerase. The structure of this polymerase in the process of binding an analogue of its cognate promoter is resolved, revealing an unanticipated method of promoter consensus recognition involving the β-like, rather than the σ-factor-like subunit.
IUCrJ
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Juyeon Lee et al.: Structural insights into the antiviral efficacy of AG7404 against human rhinovirus 3C proteases #3CProteases #Rhinovirus #AntiviralAgents @snunow...#IUCr https://journals.iucr.org/paper?S2052252525008929

journals.iucr.orgStructural insights into the antiviral efficacy of AG7404 against human rhinovirus 3C proteasesThis study presents the crystal structure of human rhinovirus (hRV)-B14 3C protease bound to AG7404, a broad-spectrum antiviral inhibitor, at a resolution of 2.11 Å. Antiviral assays and in silico studies provide structural insights into AG7404's efficacy and binding mechanism against hRV-B14, hRV-A16 and hRV-A21 3C proteases.
IUCrJ
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Yuhei Sasaki et al.: Broadband high-resolution X-ray ptychography system spanning tender to hard X-ray regimes @TohokuUniPR@TohokuUniPR@TohokuUniPR@TohokuUniPR@TohokuUniPR@TohokuUniPR@TohokuUniPR@TohokuUniPR...#IUCr https://journals.iucr.org/paper?S2052252525009236

journals.iucr.orgBroadband high-resolution X-ray ptychography system spanning tender to hard X-ray regimesAn advanced X-ray ptychography system has been developed that facilitates nanoscale imaging across both tender and hard X-ray regions using a single optical setup.
IUCrJ
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Kulik and Dominiak: Protein electrostatic potential Fourier maps calculated using the transferable aspherical atom model and the independent atom model across resolutions #MicrocrystalElectronDiffraction ... #IUCr https://journals.iucr.org/paper?S2052252525008383

journals.iucr.orgProtein electrostatic potential Fourier maps calculated using the transferable aspherical atom model and the independent atom model across resolutionsElectrostatic potential maps of proteins are calculated at various resolutions using the transferable aspherical atom model (TAAM) to determine the relations between the electrostatic potential and resolution for different atom types.
IUCrJ
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Alexander Gorel et al.: Testing the limits: serial crystallography using unpatterned fixed targets #SerialCrystallography #SSX #SFX ... #IUCr https://journals.iucr.org/paper?S2052252525008371

journals.iucr.orgTesting the limits: serial crystallography using unpatterned fixed targetsThe influence of the X-ray step size on radiation damage occurring in serial data collection from a metalloprotein using sheet-on-sheet fixed-target chips was investigated at fourth-generation synchrotron and XFEL beamlines.
IUCrJ
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Samuel Gallego-Parra et al.: Unveiling the ambient-condition structure of Sr2FeIrO6: a triclinic phase through synchrotron-based X-ray techniques and high pressure #StructuralCharacterization @UPV@UV_EG@unican...#IUCr https://journals.iucr.org/paper?S2052252525008218

journals.iucr.orgUnveiling the ambient-condition structure of Sr2FeIrO6: a triclinic phase through synchrotron-based X-ray techniques and high pressureThe room-temperature structure of Sr2FeIrO6, a double perovskite with notable magnetic and structural properties, has been debated extensively. Our high-resolution and high-pressure synchrotron-based powder X-ray diffraction findings provide compelling evidence to reconcile these divergent positions, laying groundwork for future research.
IUCrJ
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Berthold Stöger et al.: New structural insights into Fe2P2O7 – unravelling an unresolved dispute and three reversible phase transitions @univienna@unibonn@tuvienna...#IUCr https://journals.iucr.org/paper?S2052252525007547

journals.iucr.orgNew structural insights into Fe2P2O7 – unravelling an unresolved dispute and three reversible phase transitionsThortveitite-related Fe2P2O7 shows three reversible phase transitions and has an incommensurately modulated crystal structure at room temperature.
IUCrJ
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Eliška Zmeškalová et al.: Unravelling venetoclax solvate behaviour: insights from crystal structures and computational surface analysis #Venetoclax #Solvates #CrystalEngineering @vscht...#IUCr https://journals.iucr.org/paper?S2052252525006785

journals.iucr.orgUnravelling venetoclax solvate behaviour: insights from crystal structures and computational surface analysisSeven venetoclax solvates were structurally characterized and studied for their desolvation behaviour, leading to the identification of two solvent-free polymorphs. Advanced crystallographic and computational analyses, including Solvate Analyser, CSD-Particle, FTIR and solid-state NMR, revealed key factors governing solvate stability and transformation. Notably, the acetone solvate exhibited exceptional stability and the desolvated forms retained the molecular arrangement of their parent solvates.
IUCrJ
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M​ichihiro Suga: Illuminating DNA repair in action: structural insights into a photocaged glycosylase complex #XRayFreeElectronLasers #XFELs #TimeResolvedCrystallography @okayama_uni...#IUCr https://journals.iucr.org/paper?S2052252525007353

journals.iucr.orgIlluminating DNA repair in action: structural insights into a photocaged glycosylase complexStructural analysis of the co-crystal between human DNA glycosylase hOGG1 and a light-sensitive substrate analog highlights its utility as a platform for real-time observation of catalytic dynamics.
IUCrJ
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Peter Smyth et al.: Time-resolved serial synchrotron and serial femtosecond crystallography of heme proteins using photocaged nitric oxide #TimeResolvedXRayCrystallography #SerialCrystallography @Uni_of_Essex...#IUCr https://journals.iucr.org/paper?S2052252525006645

journals.iucr.orgTime-resolved serial synchrotron and serial femtosecond crystallography of heme proteins using photocaged nitric oxideWe demonstrate the application of a nitric oxide releasing photocage system for time-resolved serial crystallography studies of two heme containing proteins using a fixed target sample delivery system. Optimal parameters for successful photocage activation and nitric oxide release are explored.
IUCrJ
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Thorsten B. Blum et al.: Subtomogram averages of mitochondrial ATP synthase dimers from plants show a conserved extra density at the peripheral stalk #ATPSynthase #CryoElectronTomography #SubtomogramAveraging ... #IUCr https://journals.iucr.org/paper?S2052252525006220

journals.iucr.orgSubtomogram averages of mitochondrial ATP synthase dimers from plants show a conserved extra density at the peripheral stalkElectron cryo-tomography of ATP synthase dimers in plant mitochondria indicates a wide dimer angle and a plant-specific subunit in the peripheral stalk.
IUCrJ
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Jack Stephens et al.: Discovery of an energy-dependent many-body process in the Kβ spectrum of manganese metal using extended-range high-energy-resolution fluorescence detection wi... #IUCr https://journals.iucr.org/paper?S2052252525005573

journals.iucr.orgDiscovery of an energy-dependent many-body process in the Kβ spectrum of manganese metal using extended-range high-energy-resolution fluorescence detection with advanced structural insights from principal component analysisA new satellite is discovered in the manganese Kβ spectrum using extended-range high-energy-resolution fluorescence detection. Advanced insights on its structure and evolution are extracted with principal component analysis.
IUCrJ
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Patrick Hautle et al.: Highlighting radical sites through polarized neutron scattering from AFP-modulated polarized protons #PolarisedNeutronScattering #DynamicPolarisedProtons #AdiabaticFastPassage ... #IUCr https://journals.iucr.org/paper?S2052252525005871

journals.iucr.orgHighlighting radical sites through polarized neutron scattering from AFP-modulated polarized protonsSelective nuclear spin reversal by the method of adiabatic fast passage is a way to order a system of dynamically polarized nuclei. Using polarized neutron scattering, it increases the visibility of sources and sinks of proton polarization in radical proteins. Notably, Tyr369 has been confirmed as a potential radical site in bovine liver catalase.
IUCrJ
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Wei, Li, Shi and He: Low-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphs #4CoordinateNetworks #RandomGroupAndGraphTheory #SuperhardCarbon ... #IUCr https://journals.iucr.org/paper?S2052252525005810

journals.iucr.orgLow-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphsThis study identifies carbon crystal structures as 4-degree quotient graphs and proposes a novel approach for generating 3D 4-coordinate networks using 2D (2+1)-regular bipartite-like graphs. Through a random group and graph theory (RG2) method, we discover 509 new structures, including two low-energy phases (Pbam48 and Pbam40) that exhibit exceptional stability and potential applications as superhard carbon and quasi-direct band gap silicon materials in mechanical processing and solar photovoltaic technologies.
IUCrJ
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Y. Ishii: First high-resolution synchrotron X-ray study of icosahedrite, a natural quasicrystal from the Khatyrka meteorite #Quasicrystals ... #IUCr https://journals.iucr.org/paper?S2052252525006141

journals.iucr.orgFirst high-resolution synchrotron X-ray study of icosahedrite, a natural quasicrystal from the Khatyrka meteoriteQuasicrystals are long-range-ordered materials with rotational symmetry incompatible with periodicity. Takakura et al. [(2025). IUCrJ 12, 435–443] present a study of a single grain of icosahedrite, the first natural icosahedral quasicrystal, which was found in a meteorite in 2009. Through detailed analysis of the diffraction peaks, they conclude that natural AlCuFe is an icosahedral quasicrystal superimposed by a phasonic modulation along the fivefold directions, which is similar to that observed in the synthetic quasicrystal. Based on knowledge of the synthesis and phase stability of icosahedral AlCuFe, they discuss the formation of icosahedrite in the meteorite.
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Adam F. Sapnik et al.: High-quality ultra-fast total scattering and pair distribution function data using an X-ray free-electron laser @unimib@ucl@UniFAU@UniFreiburg@QUBelfast@koebenhavns_uni@UniofOxford...#IUCr https://journals.iucr.org/paper?S205225252500538X

journals.iucr.orgHigh-quality ultra-fast total scattering and pair distribution function data using an X-ray free-electron laserThis work demonstrates that high-quality ultra-fast total scattering data and pair distribution function data can be obtained from a single ∼30 fs pulse at the European XFEL, achieving a record Q range of up to 16.6 Å−1. These results establish XFELs as powerful tools for probing atomic scale structures on ultra-fast timescales, opening new opportunities for studying dynamic processes in disordered and complex materials.
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Tomoki Imura et al.: Revisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target? #DNARepair #PhotocagedSubstrateAnaloga #HOgg1 @osaka_univ_e...#IUCr https://journals.iucr.org/paper?S2052252525006062

journals.iucr.orgRevisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target?Engineered in crystallo photosensitivity in a DNA-repair enzyme is carefully assessed for its suitability as a target for time-resolved crystallographic studies.
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Akinobu Niozu: Femtosecond X-rays illuminate disordered states during the early stages of crystallization #Crystallization #XRayFreeElectronLasers #CorrelatedFluctuations @Hiroshima_Univ...#IUCr https://journals.iucr.org/paper?S2052252525005706

journals.iucr.orgFemtosecond X-rays illuminate disordered states during the early stages of crystallizationCrystallization is a fundamental non-equilibrium process in materials science, yet its early transient states remain difficult to probe experimentally. Möller et al. [(2025). IUCrJ 12, 462–471] use femtosecond X-ray scattering and X-ray cross-correlation analysis to reveal the structural evolution of defect-containing crystals forming in a supercooled noble-gas liquid.
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Johannes Elferich et al.: In situ high-resolution cryo-EM reconstructions from CEMOVIS #ElectronTomography #IntegrativeStructuralBiology #Imaging @unibern...#IUCr https://journals.iucr.org/paper?S2052252525005196

journals.iucr.orgIn situ high-resolution cryo-EM reconstructions from CEMOVISVitreous sectioning (CEMOVIS) is an alternative to FIB milling for generating thin samples suitable for cryo-EM imaging. We show that CEMOVIS samples preserve the high-resolution structural details of macromolecular complexes such as the 60S ribosome, despite the visible macroscopic damage visible in the samples.
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Svetlana A. Korban et al.: Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2 @lifeatpurdue...#IUCr https://journals.iucr.org/paper?S2052252525005123

journals.iucr.orgUsing multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2A set of crystallographic structures has been obtained for the small antiviral protein LCB2 using molecular replacement models from six different structure-prediction programs. This set of structures can be interpreted as a multiconformer ensemble, improving quality metrics and offering an interesting insight into side-chain dynamics.
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Birger Dittrich et al.: Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints #QuantumCrystallography #DFTBenchmarking #CrystalStructures ... #IUCr https://journals.iucr.org/paper?S2052252525004543

journals.iucr.orgBenchmarking quantum chemical methods with X-ray structures via structure-specific restraintsSingle-crystal X-ray structures measured at around 20 K to high resolution were refined with structure-specific restraints from quantum chemical molecule-in-cluster and full-periodic computations, which permits benchmarking levels of theory of varying sophistication. Restraints can then `augment' low-quality crystal structures, with other possible applications.
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Hoser and Madsen: Models of thermal motion in small-molecule crystallography #DebyeWallerFactor #ThermalMotion #AnisotropicDisplacementParameters @koebenhavns_uni...#IUCr https://journals.iucr.org/paper?S2052252525004361

journals.iucr.orgModels of thermal motion in small-molecule crystallographyThis review commemorates the centenary of the Debye–Waller factor, highlighting its significance in quantifying the impact of thermal vibrations on scattering intensities as well as on crystal properties in small-molecule crystallography. It provides an introduction to thermal motion and displacement parameters, offering insights for chemists and crystallographers.
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Richard Dronskowski: Everything you always wanted to know about the Debye–Waller factor but were afraid to ask #DebyeWallerFactor #ThermalMotion #AnisotropicDisplacementParameters @RWTH...#IUCr https://journals.iucr.org/paper?S2052252525004968

journals.iucr.orgEverything you always wanted to know about the Debye–Waller factor but were afraid to askCombining improved diffraction methods, modeling approaches and advanced computations allows for a detailed understanding of atomic thermal motions in crystals. Thus, the Topical Review by Hoser & Madsen covers the Debye–Waller factor, the importance of anisotropic displacement parameters, and the interplay of experiment and theory to accurately capture collective atomic vibrations in molecular crystals.
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Johannes Möller et al.: Femtosecond X-ray cross-correlation analysis of disordered crystals forming in a supercooled atomic liquid #FemtosecondStudies #Nanocrystals #CorrelatedFluctuations ... #IUCr https://journals.iucr.org/paper?S2052252525004063

journals.iucr.orgFemtosecond X-ray cross-correlation analysis of disordered crystals forming in a supercooled atomic liquidWe demonstrate an advanced scattering method for accessing the 3D reciprocal space of crystalline structures forming in a rapidly supercooled noble-gas liquid using a combination of femtosecond X-ray diffraction and X-ray cross-correlation analysis.
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Andrej Hlinčík et al.: On the flexibility of the multipole model refinement. A DFT benchmark study of the tetra­kis­(μ-acetato)di­aquadicopper model system #HansenCoppensModel #MultipoleModel #Benchmarking ... #IUCr https://journals.iucr.org/paper?S2052252525003355

journals.iucr.orgOn the flexibility of the multipole model refinement. A DFT benchmark study of the tetra­kis­(μ-acetato)di­aquadicopper model systemThe refinement flexibility of the Hansen–Coppens multipole model is tested on DFT calculated structure factors for the tetra­kis­(μ-acetato)di­aquadicopper model system. The Cu scattering factor performs the best of all the options tried for most of the monitored parameters despite the Cu2+ nature of the complex studied. The Hansen–Coppens model performs similarly well when comparing deviations among computational chemistry methods.