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The following articles are a selection of those recently accepted for publication in IUCrJ.
See also Forthcoming articles in all IUCr journals.
research papersInstrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution
Methods and instrumentation for reaction initiation via mixing followed by rapid cooling allow sample-efficient time-resolved crystallographic studies with sub-10 ms time resolution. The instrumentation is robust, amenable to diverse samples, cost-effective, and enables remote collection of time-resolved X-ray data using standard sample supports and high-throughput cryocrystallography beamlines.
research papersresearch papersAccurate temperature dependence of structure factors of L-alanine and taurine for Quantum Crystallography
The temperature dependence of accurate structure factors of L-alanine and taurine was measured at the SPring-8 BL02B1 beamline. The quality of the structure factors was evaluated by charge density and quantum crystallographic studies. The effects of small amounts of twinning on the charge density study in taurine were also described.
research lettersStructure of ICE VII with Hirshfeld Atom Refinement
Crystal structure of cubo-ice (ice VII) has been established by single-crystal X-ray diffraction using both synchrotron and laboratory data collected at high pressure. X-ray diffraction data in both cases were refined with Hirshfeld Atom Refinement. Various structural models including the ones with `split' positions of atoms were refined.
research papersAdditive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective
This study reveals how additives and microwave radiation influence the crystallization of new tyramine polymorphs and their cocrystallization with barbital. The findings provide insights into polymorph stability and offer potential applications in molecular encapsulation and optical materials.
research papersSolid-state calculations for iterative refinement in quantum crystallography using the multipole model
This work is the first step for advanced future research to explore the full periodic charge density in the crystalline solid state with a newly developed method based on periodic boundary calculations.
research papersThe origin of synthons and supramolecular motifs: beyond atoms and functional groups
This study establishes that hydrogen-, halogen- and chalcogen-bonding intermolecular and non-covalent intramolecular interactions are driven by a face-to-face orientation of electrophilic (charge-depleted) and nucleophilic (charge-concentrated) regions, which is the origin of the specific geometries found in synthons and supramolecular motifs.
