forthcoming articles

This study tunes the energy landscape of the st-PMMA/C₆₀/toluene complex system and finds the efficient pathway to form the thermodynamically favored st-PMMA/C₆₀ complex by temperature modulation. This st-PMMA/C₆₀ complex architecture further acts as a photoreduction site for yielding the Ag SERS-active substrate for advanced chemical sensing applications.

A web server has been developed to draw and analyse 2D and 3D Ramachandran maps, enabling users easily to visualize and assess torsion angles, including those from non-standard residues, across multiple protein structures. RamPlot also facilitates the visualization of torsion angles across three rotatable bonds and monitors conformational transitions during molecular dynamics simulations.

The type, morphology, crystalline structure and character of faceting of Bi/CaF₂ planar films and self-organized arrays of nanostructures have been extensively studied for different growth temperature cases.

Small-angle X-ray scattering was applied to polyether polyurethane to investigate the effects of solvent vapor annealing on the microphase separation. Among the solvents studied, methyl ethyl ketone induced the greatest degree of phase separation in polyurethane compared with the thermally annealed state.

Upgrades at the KWS-2 small-angle neutron scattering diffractometer for an optimal sample quality for biological systems (in-beam size-exclusion chromatography complementarity), controlled humidity and temperature on ionic conductive samples and biological membranes and diffraction capability (wide-angle neutron scattering) are reported.

The complete maximal subgroups of subperiodic groups database of the Bilbao Crystallographic Server is presented. The program MAXSUB gives online access to all maximal non-isotypic as well as all maximal isotypic subgroups of indices up to 9, and to the series of maximal isotypic subgroups of subperiodic groups.

This article reports non-destructive 3D texture mapping of a wide range of polycrystalline materials using synchrotron X-rays and utilizing the sparsity of the reconstructed texture.

Three multicomponent crystals of the form MCl:Urea·xH₂O (M = Li, Na, Cs) have been prepared with novel mechanochemical methods, and their crystal structures determined using an NMR crystallography-guided Rietveld refinement that features the combined use of multinuclear solid-state NMR of quadrupolar nuclei, plane-wave density functional theory calculations and synchrotron powder X-ray diffraction data.

A far-field laboratory diffraction contrast tomography (FF-LabDCT) technique is established and verified using conventional near-field LabDCT. Future directions to enhance FF-LabDCT as a versatile tool are outlined.

The present work provides a simple method to obtain the chemical unit of a solid-solution alloy directly using Cowley's short-range-order parameters α₁ and α₂.

This article presents an application of X-ray photon correlation spectroscopy (XPCS) to probe the out-of-equilibrium dynamics in a driven colloidal system. XPCS enables the investigation of direction-dependent non-equilibrium dynamics and the gradual return of the suspension to equilibrium Brownian behaviour. The influence of such transient non-equilibrium dynamics needs to be taken into consideration when dynamic scattering methods are used for micrometre-range particle measurement.

A scalable forward model is developed to calculate virtual dark-field X-ray microscopy (DFXM) images of complex dislocation structures predicted by atomistic simulations, demonstrating the potential of DFXM to resolve features from dislocation multiplication and microstructural evolution.

Here, a formalism to relate dark-field X-ray microscopy images to quantitative measurements of coherent and incoherent phonon populations in bulk single crystals is described.

A new tool for form factor analysis of any n-sided nanoprism is presented. Shape analysis of various gold and/or silver nanoprisms (n = 3, 4, 5) is conducted using small-angle X-ray scattering experimental data. Our method compares well with transmission electron microscopy image analysis, providing additional details about the nanoprisms, and significantly reduces computation time compared with all-atom simulations.

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

The volume expansion of Li₂BeF₄ upon melting is less than 5%. The equation describing the change in density of Li₂BeF₄ due to thermal expansion from room temperature to melting has been measured by neutron and X-ray diffraction, and the density is found to change depending on molecular weight and enrichment. 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.