forthcoming articles

Incorporating a size-exclusion chromatography–small-angle neutron scattering (SANS) system for a SANS instrument with medium neutron flux has resulted in the successful observation of the scattering profiles of target components in complexes.

The present work reports a density functional theory investigation of the structural, electronic, Raman and infrared properties of the (001) monolayer of phlogopite [K(Mg,Fe)₃Si₃AlO₁₀(OH)₂, with Mg/Fe ratio ≥ 2], and how they change with different Fe²⁺/Mg²⁺ substitutions in the octahedral sheet.

Here, a rigorous solution to the problem of a neutron wave interaction with a periodic potential structure by the Fourier modal method is presented.

The volume expansion of Li₂BeF₄ upon melting is 3.8 (4)% at 459°C and 2.9 (4)% if supercooled at 400°C. The equation describing the change in the density of Li₂BeF₄ due to thermal expansion from room temperature to melting measured by neutron diffraction is ρ_solid (kg m⁻³) = 2184.8 (4) − 0.115 (2) × T (°C). Anisotropic volume expansion occurs in the crystal, and preferred orientation occurs in Li₂BeF₄ with the a unit-cell axes aligning with the direction of freezing front propagation.

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 can be 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 mixture integrating a wide variety of protein crystal fragments was used to obtain a new crystal structure of the human retinoblastoma binding protein 9.

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 synthesis of new tetra­fluoro­borate and bromide salts of iso­thio­uronium compounds is presented, followed by structural and spectroscopic studies, demonstrating that using solid-state NMR-derived intermolecular distances as a restriction can increase the likelihood of finding the crystal structure model when solving a crystal structure from powder diffraction data.

A computational and experimental investigation of integral X-ray diffuse scattering near Bragg reflections with a wide-open detector is presented for the case of small circular irradiation-induced dislocation loops in metals. The large wavevector asymptotic power-law falloff for such loops is determined computationally and incorporated into numerical and analytical integral X-ray diffuse scattering cross-section calculations. These calculations are shown to enable the experimental determination of the size distribution and concentrations of irradiation-induced dislocation loops in single-crystalline tungsten.

Microcrystal electron diffraction (microED) was used to determine the crystal structure of a recently synthesized metal–organic framework (MOF) from powder crystallites. The structural descriptions of two other MOFs by microED are compared with results previously published using X-ray powder diffraction supported by density functional theory calculations.