issue contents

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767

June 2021 issue

Early view articles

Journal cover

research papers


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Hydrogen-bonding parameters are modelled with different methods of quantum crystallography. The underlying model assumptions are analysed and related to the refinement results.

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Comprehensive ray-tracing simulations of the output beam parameters over all possible combinations of the asymmetry angles of a four-bounce assembly composed of Ge(111) and Ge(220) monolithic channel-cut X-ray monochromators allowed the design and manufacture of a monochromator assembly optimized for the highest photon flux density at a particular detector distance behind the assembly. Comparative small-angle X-ray scattering and high-resolution X-ray diffraction measurements revealed up to one order of magnitude higher transmittance compared with traditional symmetric and asymmetric Ge(220) Bartels monochromators, while high beam collimation was still maintained.

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A method is presented to determine the distribution of polymer brush structures that are in agreement with collected neutron reflectometry data, while minimizing assumptions about the shape of the brush profile.

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A measurement of the self-diffusion of water is presented, using the high-resolution neutron scattering technique modulated intensity small-angle neutron scattering (MI-SANS). This technique uses two tuned radio frequency flippers to create a modulation in the neutron intensity that can resolve dynamics on the picosecond time scale.

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Examples of range-dependent disorder and layer disorder models are applied to synchrotron X-ray total scattering data of a zeolitic imidazolate framework (ZIF-8).

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The use of the non-negative matrix-factorization technique is validated for automatically extracting physically relevant signals from atomic pair distribution function data in the context of in situ measurement with a newly developed software infrastructure.

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A new automated method to solve organic crystal structures from scratch by a fit to the pair distribution function, without prior knowledge of lattice parameters and space group, has been developed.

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Solid–solid phase transitions in adenine riboswitch crystals are characterized using atomic force microscopy and polarized video microscopy.


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The forward problem of coherent X-ray Bragg diffraction imaging is revisited, with particular attention paid to the heterogeneous incident field. Some approximations that are often implicit in the literature are quantified on characteristic examples.

short communications


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A complete X-ray polarization-switch effect of silicon crystals at the exact multiple-beam diffraction geometry is reported. It will be very helpful for designing novel crystal-based polarizers to achieve a 90° polarization rotation of incident X-rays.

computer programs


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The program lamaGOET serves as an interface between quantum-mechanical and crystallographic refinement software to enhance the flexibility of the quantum-crystallographic methods Hirshfeld atom refinement and X-ray constrained wavefunction fitting.

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The program SHELIXIR enables searching for the correct space group, optimal solvent content, and high- or low-resolution limits, and parallelization of SHELXE procedures.

addenda and errata


crystallographers



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