Journal of Applied Crystallography

Article	Citations
Energy-dispersive Laue diffraction analysis of the influence of statherin and histatin on the crystallographic texture during human dental enamel demineralization	219
Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III	128
Niggli reduction and Bravais lattice determination	127
X-ray scattering study of GaN nanowires grown on Ti/Al2O3 by molecular beam epitaxy	110
Form factor of helical structures and twisted fibres	103
From solution to structure: empowering inclusive cryo-EM with a pre-characterization pipeline for biological samples	84
EDP2PDF: a computer program for extracting a pair distribution function from an electron diffraction pattern for the structural analysis of materials	61
Radial spin echo small-angle neutron scattering method: concept and performance	59
Chemical units of binary solid-solution alloys directly derived from short-range-order parameters	54
X-ray tensor tomography for small-grained polycrystals with strong texture	50
Indium Kα radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation	45
Free tools for crystallographic symmetry handling and visualization	43
Strain-induced density fluctuations in linear low-density polyethylene	37
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies	32
Pydidas: a tool for automated X-ray diffraction data analysis	31
Structural characteristics of Bi2O2CO3 nanosheets synthesized by nano-pulsed discharges in water	30
Patching-based deep-learning model for the inpainting of Bragg coherent diffraction patterns affected by detector gaps	30
ProLEED Studio: software for modeling low-energy electron diffraction patterns	27
Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation	26
Texture of NiGe(Sn) on Ge(100) and its evolution with Sn content	22
Dehydroxylation and structural transition in α-GaOOH investigated by in situ X-ray diffraction	21
Brittle fracture studied by ultra-high-speed synchrotron X-ray diffraction imaging	21
Measurement of the spin-wave stiffness and energy gap in the magnon spectrum of amorphous ferromagnets by small-angle scattering of polarized neutrons	21
Texture-based residual stress analysis of laser powder bed fused Inconel 718 parts	21
Twinning and homoepitaxy cooperation in the already rich growth morphology of CaCO3 polymorphs. I. Aragonite	20

Electron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part II. Application to microstructural analysis	19
Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation	19
HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale	19
Experimental setup for high-resolution characterization of crystal optics for coherent X-ray beam applications	18
Hidden and apparent twins in uranyl-oxide minerals agrinierite and rameauite: a demonstration of metric and reticular merohedry	18
A simple solution to the Rietveld refinement recipe problem	18
A spherical harmonics method for processing anisotropic X-ray atomic pair distribution functions	18
Absolute scattering length density profile of liposome bilayers obtained by SAXS combined with GIXOS: a tool to determine model biomembrane structure	17
Combination of an inject-and-transfer system for serial femtosecond crystallography	17
Program VUE: analysing distributions of cryo-EM projections using uniform spherical grids	16
Rocking-curve imaging of high-quality protein crystals by non-dispersive X-ray optics in the double-crystal configuration	16
Phase retrieval based on a total-variation-regularized Poisson model for X-ray ptychographic imaging of low-contrast objects	16
Multifitting 2: software for reflectometric, off-specular and grazing-incidence small-angle scattering analysis of multilayer nanofilms	16
Fast Radon transforms for high-precision EBSD orientation determination using PyEBSDIndex	16
Classification and statistical analysis of structural disorder in crystalline materials	16
PRINSAS 2.0: a Python-based graphical user interface tool for fitting polydisperse spherical pore models in small-angle scattering analysis of porous materials	16
Probing the out-of-equilibrium dynamics of driven colloids by X-ray photon correlation spectroscopy	15
Flow-Xl: a new facility for the analysis of crystallization in flow systems	15
X-ray free-electron laser based dark-field X-ray microscopy: a simulation-based study	15
Observation of in-plane shear stress fields in off-axis SiC wafers by birefringence imaging	14
Co-flow injection for serial crystallography at X-ray free-electron lasers	14
Classification of diffraction patterns using a convolutional neural network in single-particle-imaging experiments performed at X-ray free-electron lasers	14
Simulation and modelling of the detergent corona around the membrane protein MhsT based on SAXS data	14
A double-walled sapphire single-crystal gas-pressure cell (type III) for in situ neutron diffraction	14
pdCIFplotter: visualizing powder diffraction data in pdCIF format	14
Phase-contrast neutron imaging compared with wave propagation and McStas simulations	13
Efficient solution of particle shape functions for the analysis of powder total scattering data	13
Solid–solid phase transformation of aspirin at high pressures and room temperatures	13
Low-dose electron microscopy imaging for beam-sensitive metal–organic frameworks	13
Two-step GISAXS characterization of NiSi2 nanoplates and Ni nanocrystals embedded in a silicon wafer covered with a silica thin film	12
Overview of ParaCell package for indexing in powder diffraction	12
LaueNN: neural-network-based hkl recognition of Laue spots and its application to polycrystalline materials	12
The linear phase correction of modulation of intensity emerging from zero effort (MIEZE) with magnetic Wollaston prisms	12
On the dependence of creep-induced dislocation configurations on crystallographic orientation in pure Al and Al–Mg	12
Finite-element simulation for crystals with surface undulations based on Takagi–Taupin theory	12
A comparison of deep-learning-based inpainting techniques for experimental X-ray scattering	11
CRISTAL-ITE: a single-crystal X-ray diffractometer scale model for scientific dissemination	11
Line profile analysis of energy-scanned Laue microdiffraction peaks using the modified Williamson–Hall and modified Warren–Averbach methods	11
Inferring effective electrostatic interaction of charge-stabilized colloids from scattering using deep learning	11
Experimental noise in small-angle scattering can be assessed using the Bayesian indirect Fourier transformation	11
Tangible symmetry elements and space-group models to guide from molecular to solid-state composition	11
When the difference between incommensurate and commensurate structures becomes elusive: the case of Bi4BO7 X (X = Cl, Br) oxyhalides	11
DLSIA: Deep Learning for Scientific Image Analysis	11
(U)SAXS characterization of porous microstructure of chert: insights into organic matter preservation	11
Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions	10
Reconstruction algorithms for grain mapping by laboratory X-ray diffraction contrast tomography	10
Using XAS to monitor radiation damage in real time and post-analysis, and investigation of systematic errors of fluorescence XAS for Cu-bound amyloid-β	10
Non-destructive characterization of the spatial variation of γ/γ′ lattice misfit in a single-crystal Ni-based superalloy by energy-resolved neutron imaging	10
Optimizing experimental design in neutron reflectometry	10
Effect of the crystallographic orientation of the surface of single-crystal Si wafers on the endotaxial growth of NiSi2 nanoplates	10

Resonant neutron scattering lengths	10
Kinetics of light-induced mesophase transitions in azobenzene amphiphiles containing lyotropic liquid crystals	10
Structure evolution of nanodiamond aggregates: a SANS and USANS study	10
Optimization strategies and artifacts of time-involved small-angle neutron scattering experiments	10
Olga Kennard OBE FRS (1924–2023)	9
Quantitative texture analysis at the WAND2 and HIDRA diffractometers	9
Electronic angle focusing for neutron time-of-flight powder diffractometers	9
Designing a dataset for convolutional neural networks to predict space groups consistent with extinction laws	9
AlphaFold, small-angle X-ray scattering and ensemble modelling: a winning combination for intrinsically disordered proteins	9
Optimization of highly oriented pyrolytic graphite applied to neutron crystal optics	9
Microstructural changes in building materials after various consolidation treatments studied by small-angle neutron scattering, mercury intrusion porosimetry and scanning electron microscopy	9
An extended thermal pressure equation of state for sodium fluoride	9
Insights into the mechanism of high lipid–detergent crystallization of membrane proteins	9
Quantifying dispersity in size and shape of nanoparticles from small-angle scattering data using machine learning based CREASE	9
Reflectivity spectra as absorption resonant spectra: is it correct?	9
Coherent X-ray diffraction imaging of single particles: background impact on 3D reconstruction	9
Performance of the new biological small- and wide-angle X-ray scattering beamline 13A at the Taiwan Photon Source	9
Quality assessment of the wide-angle detection option planned at the high-intensity/extended Q-range SANS diffractometer KWS-2 combining experiments and McStas simulations	9
Experimental and simulation study on hydrogen-bond-induced crystallization of spherical ammonium dinitramide	8
Novel methodology to determine thermal properties of nanoparticles exclusively based on SAXS measurements applied to Bi nanocrystals and nanodroplets in a glass matrix	8
An inclined detector geometry for improved X-ray total scattering measurements	8
Uniaxial polarization analysis of bulk ferromagnets: theory and first experimental results	8
Pair distribution function analysis of nano-object assemblies	8
OPUS: an easy way to push the limits of SANS instruments towards USANS	8
Determination of the degree of crystallinity of polyphenylene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method	8
In situ counter-diffusion crystallization and long-term crystal preservation in microfluidic fixed targets for serial crystallography	8
Three-point bending behavior of individual ZnO nanowires studied by in situ Laue microdiffraction	8
Sub-second pair distribution function using a broad bandwidth monochromator	8
Energy-dispersive X-ray stress analysis under geometric constraints: exploiting the material's inherent anisotropy	8
Form factor of prismatic particles for small-angle scattering analysis	8
In situ biaxial loading and multi-scale deformation measurements of nanostructured materials at the CoSAXS beamline at MAX IV Laboratory	8
Dislocation substructures in pure aluminium after creep deformation as studied by electron backscatter diffraction	8
Symmetry groups of the Batak basketweave patterns	8
Analysis of time-of-flight small-angle neutron scattering data on mesoscopic crystals such as magnetic vortex lattices	8
Thickness independence of antiferroelectric domain characteristic sizes in epitaxial PbZrO3/SrRuO3/SrTiO3 films	8
A correction procedure for secondary scattering contributions from windows in small-angle X-ray scattering and ultra-small-angle X-ray scattering	7
Determination of the average crystallite size and the crystallite size distribution: the envelope function approach EnvACS	7
Thermal behavior of römerite over a Mars surface relevant temperature range: single-crystal and powder X-ray crystallography and magnetic properties	7
Site dependence of the magnetocaloric effect in Mn5−x Fe x Si3	7
The Knowledge Machine: How an Unreasonable Idea Created Modern Science. By Michael Strevens. Penguin, 2022. Pp. 368. Price GBP 7.99 (Kindle), GBP 9.95 (paperback). ISBN 9780141981260.	7
Generating random unit cells	7
Combining synchrotron X-ray diffraction, mechanistic modeling and machine learning for in situ subsurface temperature quantification during laser melting	7
Insights into the precipitation kinetics of CaCO3 particles in the presence of polystyrene sulfonate using in situ small-angle X-ray scattering	7
xrd_simulator: 3D X-ray diffraction simulation software supporting 3D polycrystalline microstructure morphology descriptions	7
Representative volume elements of strain/stress fields measured by diffraction techniques	7
Neutron diffraction investigation of copper tellurite glasses with high real-space resolution	7
Determination of the specific surface of a granular porous material by the USAXS–SAXS intensity of a loosely packed powder sample	7
Efficient data reduction for time-of-flight neutron scattering experiments on single crystals	7
A new technical solution to the problem of increasing the resolution of X-ray diffraction methods	7
Linearization routines for the parameter space concept to determine crystal structures without Fourier inversion	7
Effect of the nitrogen content of sputtering gas during Ni deposition on Ni/Ti periodic multilayers and neutron supermirror performance	7
Geometrical-optics formalism to model contrast in dark-field X-ray microscopy	7
Intensity corrections for grazing-incidence X-ray diffraction of thin films using static area detectors	7
Local orthorhombic phase in zirconium oxide nanocrystals: insights from X-ray pair distribution function analysis	7
Bias caused by a popular weighting scheme	7
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector. Erratum	7
Robust phase determination in complex solid solutions using diffuse multiple scattering	7
Multilevel atomic structural model for interstratified opal materials	6
Determining lattice parameters from two electron diffraction patterns	6
Reconstructing the reflectivity of liquid surfaces from grazing incidence X-ray off-specular scattering data	6
Velocity gradient dependent structures of 12–2–12 wormlike micelles: insights from small-angle neutron scattering in the 1–2 shear plane	6
Small-angle neutron scattering from CuCrZr coupons and components	6
Residual stress depth profiling based on a triaxial stress model: the principal stress gradients in magnetron-sputtered molybdenum films	6
ReciPro: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools	6
Duality of spaces and the origin of integral reflection conditions	6
Accessing self-diffusion on nanosecond time and nanometre length scales with minute kinetic resolution	6
CX-ASAP: a high-throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions	6
Optimized signal deduction procedure for the MIEZE spectroscopy technique	6
Growing a thriving international community for small-angle scattering through collaboration. Corrigendum	6
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples	6
Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing	6
Escape our Lab: creating an escape room game in the field of materials science and crystallography	6
Quantitative selection of sample structures in small-angle scattering using Bayesian methods	6
Derivation of the small-angle scattering profile of a target biomacromolecule from a profile deteriorated by aggregates. AUC–SAS	6
101 contact twins in gypsum experimentally obtained from calcium carbonate enriched solutions: mineralogical implications for natural gypsum deposits	6
PYXIS: an integrated software package for synchrotron micro/nanodiffraction data analysis	6
DISEMM: a tool for the investigation of elasto-plastic behaviour on polycrystalline samples using X-ray and neutron diffraction	6
In situ small-angle X-ray scattering measurement at the Very Small Angle Neutron Scattering Instrument at the China Spallation Neutron Source	5
High-accuracy polarimetric studies on lead germanate single crystals	5
Simultaneous SANS/FTIR measurement system incorporating the ATR sampling method	5

Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications	5
Small-angle X-ray scattering in the era of fourth-generation light sources	5
CyRSoXS: a GPU-accelerated virtual instrument for polarized resonant soft X-ray scattering	5
Dynamic catcher for stabilization of high-viscosity extrusion jets	5
Time-resolved high-energy X-ray diffraction studies of ultrathin Ni ferrite films on MgO(001)	5
Two metrics for quantifying systematic errors in diffraction experiments: systematic errors in the variance of the observed intensities and agreement factor gap	5
3D-printed equipment to decouple (powder) X-ray diffraction sample preparation and measurement	5
Hydrostatic behaviour of highly inert Fomblin and Halocarbon fluids as pressure-transmitting media in high-pressure experiments	5
Upgrade of the KWS-2 high-intensity/extended-Q-range SANS diffractometer of JCNS for soft matter and biophysics: in situ SEC, controlled in situ RH/T variation and WANS detection	5
The effect of transverse wavefront width on specular neutron reflection	5
A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange	5
Maximally efficient exchange in thin flow cells using density gradients	5
Extracting the morphology of gold bipyramids from small-angle X-ray scattering experiments via form factor modelling	5
Insights into the structural symmetry of YCrO3 from synchrotron X-ray diffraction	5
Pushing the limits of accessible length scales via a modified Porod analysis in small-angle neutron scattering on ordered systems	5
Use of electron backscatter diffraction patterns to determine the crystal lattice. Part 1. Where is the Bragg angle?	5
Small-angle X-ray scattering profile calculation for high-resolution models of biomacromolecules	5
Exploiting Friedel pairs to interpret scanning 3DXRD data from complex geological materials	5
Effective structural unit analysis in hexagonal close-packed alloys – reconstruction of parent β microstructures and crystal orientation post-processing analysis	5
crystchemlib: a Python library and GUI for analysis of crystal structure datasets	5
Magnetic Small-Angle Neutron Scattering. A Probe for Mesoscale Magnetism Analysis. By Andreas Michels. Oxford University Press, 2021. Pp. 384. Price (hardback) GBP 80.00. ISBN 9780198855170.	5
Rheo-SAXS study on electrically responsive hydrogels with shear-induced conductive micellar networks for on-demand drug release	5
On the magnitude of error in the determination of rotation axes	5
Characterization of sub-micrometre-sized voids in fixed human brain tissue using scanning X-ray microdiffraction	5
Highly effective removal of formaldehyde from aqueous solution using mesoporous ɛ-MnO2 crystals at room temperature	5
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off	5
Simulation of bent Laue crystals for a high-energy X-ray monochromator with heat load consideration	5
Carles Miravitlles (1942–2023)	5
Spatz: the time-of-flight neutron reflectometer with vertical sample geometry at the OPAL research reactor	5
Noise reduction and mask removal neural network for X-ray single-particle imaging	4
The Radon transform as a tool for 3D reciprocal-space mapping of epitaxial microcrystals	4
High-pressure intrusion of double salt aqueous solution in pure silica chabazite: searching for cation selectivity	4
Defocused travelling fringes in a scanning triple-Laue X-ray interferometry setup	4
Gwaihir: Jupyter Notebook graphical user interface for Bragg coherent diffraction imaging	4
MoloVol: an easy-to-use program for analyzing cavities, volumes and surface areas of chemical structures	4
Extended Q-range small-angle neutron scattering to understand the morphology of proton-exchange membranes: the case of the functionalized syndiotactic-polystyrene model system	4
Ptychographic phase retrieval via a deep-learning-assisted iterative algorithm	4
Upgraded LauePt4 for rapid recognition and fitting of Laue patterns from crystals with unknown orientations	4
X-ray diffraction imaging of fully packaged n–p–n transistors under accelerated ageing conditions	4
Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile	4
A method for pole figure measurements via a dynamic segmented spiral scheme	4
DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra	4
Pair distribution function analysis of discrete nanomaterials in PDFgui	4
A multipurpose laboratory diffractometer for operando powder X-ray diffraction investigations of energy materials	4
Use of a confocal optical device for centring a diamond anvil cell in single-crystal X-ray diffraction experiments	4
Using 2D integral breadth to study plastic relaxation in a quasi-lattice-matched HgCdTe/CdZnTe heterostructure	4
Structure modeling and quantitative X-ray diffraction of C-(A)-S-H	4
diffpy.mpdf: open-source software for magnetic pair distribution function analysis	4
A History of Scientific Journals: Publishing at the Royal Society, 1665–2015. By Aileen Fyfe, Noah Moxham, Julie McDougall-Waters and Camilla Mørk Røstvik. University College London Press, 2022	4
A computational approach to predict and enhance the sensitivity of X-ray resonant magnetic reflectometry to the magnetic behavior of deeply buried interfaces	4
Exploring a nanostructured X-ray optical device for improved spatial resolution in laboratory X-ray diffraction imaging	4
Scientific Testimony. By Mikkel Gerken. Oxford University Press, 2022. Pp. 320. GBP 65. ISBN 9780198857273.	4
Synthesizing pseudo-Kossel lines from neutron transmission data. I. An analytical approach for recovering single-crystal orientation	4
Refinement of the uranium dispersion corrections from anomalous diffraction	4
Position-independent product increase rate in a shaker mill revealed by position-resolved in situ synchrotron powder X-ray diffraction	4
Determination of crystallographic texture in polycrystalline materials from wavelength-resolved neutron transmission experiments: application to high-symmetry crystals	4
Local variations of the piezoelectric properties of an LiNb(1−x)Ta x O3 crystal	4
Low-background neutron reflectometry from solid/liquid interfaces	4
Synthesizing pseudo-Kossel lines from neutron transmission data. II. Validation with neutron diffraction data	4
Laboratory X-ray powder micro-diffraction in the research of painted artworks	4
Elastic behaviour of orientation-correlated grains in multiphase aggregates	4
Design of multi-shell nested fully annular quasi-ellipsoidal focusing mirrors for small-angle neutron scattering	4
Visualizing lithium ions in the crystal structure of Li3PO4 by in situ neutron diffraction	4
Towards real-time analysis of liquid jet alignment in serial femtosecond crystallography	4