forthcoming articles

The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.

See also Forthcoming articles in all IUCr journals.

Accepted 19 October 2020

The XBI BioLab for life science experiments at the European XFEL

In the submitted manuscript we provide an overview of a unique life science facility of the European XFEL and its importance in sample preparation, characterization, and analysis prior the measurements at the different European XFEL instruments. We provide an overview of what the capabilities of the facility can provide for the research community alongside with examples of recent successful studies.

Accepted 17 October 2020

Nanoscale imaging of shale fragments with coherent X-ray diffraction

Abstract Combined coherent X-ray diffraction imaging (CXDI) and wide-angle X-ray diffraction (WAXD) is demonstrated to study morphology, internal structure and mineralogy of shale fragments. Estimates of the unconnected nanoscale pore structure of shale microparticles are obtained.

Accepted 13 October 2020

High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar

An in situ single-crystal X-ray diffraction sapphire capillary pressure cell capable of generating 1500 bar of pressure is presented and tested by comparing the compressibility of the small organic molecule hexa­methyl­enetetramine in its hydrogenated and deuterated forms.

Accepted 12 October 2020

Nanoscale twinning in Fe–Mn–Al–Ni martensite: a backscatter Kikuchi diffraction study

Fe–Mn–Al–Ni martensite distortion gives rise to complex backscattered Kikuchi diffraction patterns which cannot be interpreted by standard procedures. Analysis of these patterns reveals that they arise from nanoscale internal twinning and tetragonal distortion of the basically cubic close-packed martensite.

Accepted 11 October 2020

DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data

A new reconstruction approach is presented that can directly yield physico-chemical images and overcome the parallax problem in X-ray diffraction computed tomography experiments.

Accepted 8 October 2020

Instrumentation and experimental procedures for robust collection of X-ray diffraction data from protein crystals across physiological temperatures

This paper describes a widely applicable protein X-ray crystallography method that enables the collection of high-quality diffraction data from single crystals across a wide range of temperatures at and above room temperature.

Accepted 6 October 2020

ATSAS 3.0: Expanded functionality and new tools for small-angle scattering data analysis

ATSAS is a comprehensive software suite for the processing, visualization, analysis and modelling of small-angle scattering data. This article describes developments in the ATSAS 3.0 release, including new programs for data simulation, and for the structural modelling of lipids, nucleic acids and polydisperse systems.

Accepted 3 October 2020

MaXrd updated with emphasis on model construction and reciprocal-space simulations

Added functionality makes MaXrd more versatile with the ability to visualize crystal structures and domains. New tools make the construction of custom structures possible, particularly inclusion compounds, as well as the acquisition of simulated maps of reciprocal space.

Accepted 2 October 2020

New capabilities for enhancement of RMCProfile – instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method

Algorithms and procedures are reported that account for instrumental profiles with arbitrary peak shapes in structural refinements using the reverse Monte Carlo method as implemented in the RMCProfile software.

Accepted 26 September 2020

Electric-field-intensity-modulated scattering as a thin-film depth probe

Grazing-incidence X-ray scattering is a common technique to elucidate nanostructural information for thin-film samples, but depth-resolving this nanostructure is difficult using a single or few images. An in situ method to extract the film thickness, the index of refraction and depth information using scattering images taken across a range of incident angles is presented.

Accepted 25 September 2020

The Cambridge Structural Database in chemical education: analysis of hydrogen-bonded networks in salts of hexa-aqua metal ions with organic counterions

This contribution describes a ten-year experience of teaching a computer-based inorganic chemistry laboratory course to undergraduates. The course aims to introduce students to structure analysis of simple inorganic molecular solids with a pragmatic approach. Atomic coordinates of molecular crystals and advanced visualization methods available in the Cambridge Structural Database and its inherent software allow students to link newly learned crystallographic skills with knowledge acquired in earlier basic courses in inorganic, organic and physical chemistry.


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