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 28 November 2017

EBSD-assisted Laue microdiffraction for microstrain analysis

An EBSD [electron backscatter diffraction] -assisted X-ray Laue microdiffraction (μLaue) method has been developed to determine local strain in materials with complex microstructures. The method uses EBSD data on crystal orientation as starting information for a μLaue pattern indexing procedure with template matching. The final determination of strain from the analysis of a μLaue pattern composed of a large number of intricate and closely located peaks becomes possible in an automatic way.

Accepted 27 November 2017

CONTIN XPCS: software for inverse transform analysis of X-ray photon correlation spectroscopy dynamics

This work describes the software package CONTIN XPCS for inverse transform analysis of X-ray photon correlation spectroscopy.

Accepted 27 November 2017

An optimized SEC-SAXS system enabling high X-ray dose for rapid SAXS assessment with correlated UV measurements for biomolecular structure analysis

Size exclusion chromatography (SEC) small-angle X-ray scattering (SAXS) is a powerful structural biology tool where the best outcomes are obtained through an optimized experimental approach. Optimization of SEC and integration of a sheath flow sample environment into the SAXS/WAXS beamline has greatly improved data quality and the ability to deal with difficult protein samples.

Accepted 22 November 2017

Grating-based holographic diffraction methods for X-rays and neutrons: phase object approximation and dynamical theory

This paper presents a comparison of grating-based holography using X-rays and neutrons and tests the validity of analysis methods based on a weak phase approximation.

Accepted 22 November 2017

Design and performance of the variable-wavelength Bonse–Hart ultra-small-angle neutron scattering diffractometer KOOKABURRA at ANSTO

The concept, design and performance of the variable-wavelength Bonse–Hart ultra-small-angle neutron scattering diffractometer KOOKABURRA at ANSTO are described.

Accepted 21 November 2017

Evaluation of nano- and mesoscale structural features in composite materials through hierarchical decomposition of the radial distribution function

A computationally efficient tool, based on the natural hierarchical structure present in composite materials containing crystalline and amorphous domains, is demonstrated to rapidly extract structural information without the need of high-performance computing resources.

Accepted 20 November 2017

Organizing a crystallization laboratory

Python-based applications streamline stock and sample management in a medium-throughput crystallization laboratory and yield information as to what chemicals are used in crystallization trial optimization.

Accepted 17 November 2017

CAPOW: a standalone program for the calculation of optimal weighting parameters for least-squares crystallographic refinements

A new standalone program to calculate optimized values for weighting parameters, CAPOW, is presented along with enhanced visualization tools for analysing statistical distributions of data.

Accepted 14 November 2017

Aluminium diboride-type structure in Ethiopian opal-CT revealed by fast Fourier transform

The structure of a natural CT opal from Ethiopia is explored with a new method, using Fourier transformation, applied to scanning electron microscope images.

Accepted 30 October 2017

Inverse transformation: unleashing spatially heterogeneous dynamics with an alternative approach to XPCS data analysis

This work describes an inverse transform approach for analysis of X-ray photon correlation spectroscopy (XPCS) data that reveals dynamic heterogeneity.

Accepted 30 October 2017

DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs

A C++ library for calculation of structure factors from the Hansen–Coppens multipolar model of crystal electron density, featuring parallel implementation for multi-core processors and graphics processing units, is presented.

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