ARTIGOS EM DESTAQUE

Open-access and free articles in IUCrJ

`Mix-it-up': accessible time-resolved cryo-EM on the millisecond timescale 27/10/2025
Biological reactions often involve macromolecules that undergo substrate-induced conformational changes in under a second, yet capturing these transient states remains challenging. While high-resolution structural techniques such as X-ray crystallography and cryo-electron microscopy (cryo-EM) have advanced our mechanistic understanding of protein–substrate interactions, traditional sample-preparation methods are too slow to capture rapid biochemical events. Time-resolved cryo-EM has […]
Alexandrescu, L.
Decoding the bonding in Nd2Fe14B: a synchrotron charge density perspective on a rare-earth magnet 27/10/2025
Chen, Y.-S.
Sometimes Mother Nature only whispers 27/10/2025
Lidin, S.
Protein electrostatic potential Fourier maps calculated using the transferable aspherical atom model and the independent atom model across resolutions 17/10/2025
Common sense tells us that experimental maps of lower (worse) resolution obtained from cryogenic electron microscopy or three-dimensional electron diffraction convey less information than maps of higher (better) resolution. However, information regarding the presence of charged moieties is more visible at lower resolutions. To investigate this phenomenon from a theoretical perspective, we analyzed the effects […]
Kulik, M.
Unveiling the ambient-condition structure of Sr2FeIrO6: a triclinic phase through synchrotron-based X-ray techniques and high pressure 13/10/2025
Double perovskites with the formula A2BB′O6, such as Sr2FeIrO6, are being explored as unique platforms for unveiling diverse structural, electronic and magnetic properties. Inclusion of 3d and 5d transition metals in the B and B′ sites, as in Sr2FeIrO6, enables the study of electron correlation and spin–orbit coupling effects to tailor promising properties. The structure […]
Gallego-Parra, S.

Open-access and free articles in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

Role of restraints on hydrogen atoms in Hirshfeld atom refinement: the case of tri-aspartic acid trihydrate 05/09/2025
Two polymorphs of l-Asp-l-Asp-l-Asp (DDD) trihydrate as model compounds for biologically important proton-shuttle reactions were investigated with the quantum-crystallographic refinement technique Hirshfeld atom refinement (HAR). With HAR, hydrogen-atom positions are refined freely against the X-ray diffraction data and yield X—H bond distances close to those from neutron diffraction. However, the X-ray data of DDD trihydrate […]
Sankolli, R.
EuPdSn2: magnetic structures in view of resonant X-ray Bragg diffraction 15/08/2025
The magnetic properties of materials hosting Eu2+ (J = 7/2, 4f7) ions have attracted much attention in the science of strongly correlated electrons. In part because crystal electric field effects are impoverished for an S-state ion, as with Gd3+ intermetallics, and Eu2+ substitution in biological and optically active materials is resourceful. The magnetic structure of […]
Lovesey, S.W.
A linear/quadratic order parameter coupling description of the Verwey transition in magnetite, Fe3O4 08/07/2025
The change in symmetry Fd3m → Cc at the Verwey transition in magnetite puts it in a class of phase transitions with linear/quadratic coupling between two separate order parameters. Direct coupling between an order parameter Qe, to represent an electronic instability, and an order parameter Qco, to represent cation charge ordering, has the form λQeQco2, […]
Carpenter, M.A.
Multidisciplinary study of thorium mobility: formation of turkestanite and steacyite analogues, and structural insights using an XRD-directed microcrystal preparation technique 04/07/2025
Minerals of the ekanite group typically contain Th, U or REE (rare earth elements) as primary structural constituents. The CNa analogues of turkestanite, AThB(Ca,Na)C(K1–x□x)T(Si8O20) (□ is vacancy), and steacyite, AThB(Ca,Na)C(K1–x□x)T(Si8O20), isostructural minerals of the ekanite group, were experimentally synthesized during hydrothermal alteration of chevkinite-(Ce). The experiment was conducted at 550°C, 200 MPa, at an oxygen fugacity […]
Stachowicz, M.
Structures of phosphonitrides in light of the extended Zintl–Klemm concept 30/06/2025
The extended Zintl–Klemm concept (EZKC) is applied to explain the crystalline structures of phosphonitrides (also known as nitridophosphates in the chemical literature). The examples of (AE)2AlP8N15(NH) (AE = Ca, Sr, Ba), GeIVPN3 and MP2N4 (M = Be, Ca, Sr, Ba, GeII) are mainly discussed, although the examples of LiGaGe and LiGaGeO4 have been also commented […]
Vegas, A.

ARTIGOS EM DESTAQUE

Open-access and free articles in IUCrJ

Open-access and free articles in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

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