Journal of Applied Crystallography

Article	Citations
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals	2291
ATSAS 3.0: expanded functionality and new tools for small-angle scattering data analysis	637
Validation of the Crystallography Open Database using the Crystallographic Information Framework	235
Parent grain reconstruction from partially or fully transformed microstructures in MTEX	151
GenX 3: the latest generation of an established tool	72
Performance of the time-resolved ultra-small-angle X-ray scattering beamline with the Extremely Brilliant Source	68
MoloVol: an easy-to-use program for analyzing cavities, volumes and surface areas of chemical structures	66
ReciPro: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools	65
BioSAXS on the SWING beamline at Synchrotron SOLEIL	60
PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians	41
Small-angle scattering for beginners	35
A high-flux automated laboratory small-angle X-ray scattering instrument optimized for solution scattering	35
The very small angle neutron scattering instrument at the National Institute of Standards and Technology	32
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples	29
Illustrated formalisms for total scattering data: a guide for new practitioners	28
The XBI BioLab for life science experiments at the European XFEL	27
Performance of the new biological small- and wide-angle X-ray scattering beamline 13A at the Taiwan Photon Source	27
Graphical reduction and analysis small-angle neutron scattering program: GRASP	26
High-pressure small-angle X-ray scattering cell for biological solutions and soft materials	26
crystIT: complexity and configurational entropy of crystal structures via information theory	25
Validation of non-negative matrix factorization for rapid assessment of large sets of atomic pair distribution function data	24
Updates inSASfitfor fitting analytical expressions and numerical models to small-angle scattering patterns	23
Symmetry and chirality in crystals	23
New capabilities for enhancement of RMCProfile: instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method	23
Experimental noise in small-angle scattering can be assessed using the Bayesian indirect Fourier transformation	21

Restoring structural parameters of lipid mixtures from small-angle X-ray scattering data	21
On the structural formula of smectites: a review and new data on the influence of exchangeable cations	20
reciprocalspaceship: a Python library for crystallographic data analysis	20
Instrumentation and experimental procedures for robust collection of X-ray diffraction data from protein crystals across physiological temperatures	20
Characterizing dislocation loops in irradiated polycrystalline Zr alloys by X-ray line profile analysis of powder diffraction patterns with satellites	19
Quantifying the robustness of the neutron reflectometry technique for structural characterization of polymer brushes	18
Upscaling X-ray nanoimaging to macroscopic specimens	18
Automated prediction of lattice parameters from X-ray powder diffraction patterns	17
SGTools: a suite of tools for processing and analyzing large data sets from in situ X-ray scattering experiments	16
DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data	16
SAXSDOG: open software for real-time azimuthal integration of 2D scattering images	16
µDrop: a system for high-throughput small-angle X-ray scattering measurements of microlitre samples	15
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies	15
Automated reconstruction of parent austenite phase based on the optimum orientation relationship	15
Combining a multi-analyzer stage with a two-dimensional detector for high-resolution powder X-ray diffraction: correcting the angular scale	14
BioXTAS RAW 2: new developments for a free open-source program for small-angle scattering data reduction and analysis	14
Co-flow injection for serial crystallography at X-ray free-electron lasers	14
Implementation of a self-consistent slab model of bilayer structure in the SasView suite	14
Stable sample delivery in a viscous medium via a polyimide-based single-channel microfluidic chip for serial crystallography	13
Crystallographic analysis of the lattice metric (CALM) from single electron backscatter diffraction or transmission Kikuchi diffraction patterns	13
Data reduction for serial crystallography using a robust peak finder	13
Geometrical-optics formalism to model contrast in dark-field X-ray microscopy	12
Optimizing laboratory X-ray diffraction contrast tomography for grain structure characterization of pure iron	12
Multiple scattering and resolution effects in small-angle neutron scattering experiments calculated and corrected by the software package MuScatt	12
Combination of an inject-and-transfer system for serial femtosecond crystallography	12
MATSAS: a small-angle scattering computing tool for porous systems	12
Polynator: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures	12
High-resolution 3D X-ray diffraction microscopy: 3D mapping of deformed metal microstructures	12
Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing	12
The advanced treatment of hydrogen bonding in quantum crystallography	12
Intragranular strain estimation in far-field scanning X-ray diffraction using a Gaussian process	12
Efficiency enhancement in scintillation detectors by changing the valence-band electron density and crystal structure of the scintillation material	12
GIDInd: an automated indexing software for grazing-incidence X-ray diffraction data	11
LaueNN: neural-network-based hkl recognition of Laue spots and its application to polycrystalline materials	11
The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves	11
On the determination of residual stresses in additively manufactured lattice structures	11
Spatz: the time-of-flight neutron reflectometer with vertical sample geometry at the OPAL research reactor	11
Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data	11
Dislocation contrast on X-ray topographs under weak diffraction conditions	11
New sample stage for characterizing radioactive materials by X-ray powder diffraction: application on five actinide dioxides ThO2, UO2, NpO2, PuO2 and AmO	11
Combined specular and off-specular reflectometry: elucidating the complex structure of soft buried interfaces	11
Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model	11
A comparison of deep-learning-based inpainting techniques for experimental X-ray scattering	10
Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method	10
lamaGOET: an interface for quantum crystallography	10
In situ growth of an ethyl p-hydroxybenzoate single crystal by the vertical Bridgman technique: a potential nonlinear optical material for third-harmonic generation	10
Signature of antiphase boundaries in iron oxide nanoparticles	10
Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties	10
Quick and robust PDF data acquisition using a laboratory single-crystal X-ray diffractometer for study of polynuclear lanthanide complexes in solid form and in solution	10
Multiple epitaxial lateral overgrowth of GaN thin films using a patterned graphene mask by metal organic chemical vapor deposition	10

ipyChord: a package for evaluating small-angle X-ray scattering data of fiber symmetry	10
Upgrade of the small-angle neutron scattering diffractometer SANS-J at JRR-3	10
Neural network analysis of neutron and X-ray reflectivity data: automated analysis using mlreflect, experimental errors and feature engineering	10
Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions	9
Data reduction for X-ray serial crystallography using machine learning	9
Polymorphism and structure formation in copper phthalocyanine thin films	9
Machine learning for scattering data: strategies, perspectives and applications to surface scattering	9
Stochastic atomic modeling and optimization with fullrmc	9
A capillary-based microfluidic device enables primary high-throughput room-temperature crystallographic screening	9
Noise reduction and mask removal neural network for X-ray single-particle imaging	9
Percus–Yevick structure factors made simple	9
BFIP: an online tool to calculate the best fitted idealized polyhedron	9
Design and use of a sapphire single-crystal gas-pressure cell forin situneutron powder diffraction	9
pdCIFplotter: visualizing powder diffraction data in pdCIF format	9
Tomographic X-ray scattering based on invariant reconstruction: analysis of the 3D nanostructure of bovine bone	9
Dislocation substructures in pure aluminium after creep deformation as studied by electron backscatter diffraction	8
pyRS: a user-friendly package for the reduction and analysis of neutron diffraction data measured at the High Intensity Diffractometer for Residual Stress Analysis	8
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off	8
Insights into a dual-phase steel microstructure using EBSD and image-processing-based workflow	8
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector	8
Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders	8
Small-angle neutron scattering by spatially inhomogeneous ferromagnets with a nonzero average uniaxial anisotropy	8
The anisotropy in the optical constants of quartz crystals for soft X-rays	8
X-ray methods for strain energy evaluation of dislocated crystals	8
The effect of data quality and model parameters on the quantitative phase analysis of X-ray diffraction data by the Rietveld method	8
AlphaFold-predicted protein structures and small-angle X-ray scattering: insights from an extended examination of selected data in the Small-Angle Scattering Biological Data Bank	8
Structure modeling and quantitative X-ray diffraction of C-(A)-S-H	8
Small-angle X-ray scattering in the era of fourth-generation light sources	8
Polarization analysis for small-angle neutron scattering with a 3He spin filter at a pulsed neutron source	8
Nanoscale twinning in Fe–Mn–Al–Ni martensite: a backscatter Kikuchi diffraction study	8
Advice on describing Bayesian analysis of neutron and X-ray reflectometry	7
Bragg coherent diffraction imaging with the CITIUS charge-integrating detector	7
High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar	7
Anisotropic thermal expansion of the acetylene–ammonia co-crystal under Titan's conditions	7
Operando structural investigations of thermoelectric materials	7
Evolution of the analytical scattering model of live Escherichia coli	7
A novel method to obtain integral parameters of the orientation distribution function of textured polycrystals from wavelength-resolved neutron transmission spectra	7
XDSGUI: a graphical user interface for XDS, SHELX and ARCIMBOLDO	7
Quantitative analysis of dislocations in 4H-SiC wafers using synchrotron X-ray topography with ultra-high angular resolution	7
Classification of diffraction patterns using a convolutional neural network in single-particle-imaging experiments performed at X-ray free-electron lasers	7
Brittle fracture studied by ultra-high-speed synchrotron X-ray diffraction imaging	7
Probabilistic parameter estimation using a Gaussian mixture density network: application to X-ray reflectivity data curve fitting	7
Strain relaxation in InGaN/GaN epilayers by formation of V-pit defects studied by SEM, XRD and numerical simulations	7
Bragg coherent diffraction imaging of single 20 nm Pt particles at the ID01-EBS beamline of ESRF	7
Temperature dependence in Bragg edge neutron transmission measurements	7
A new model to describe small-angle neutron scattering from foams	7
Expanding the family of mineral-like anhydrous alkali copper sulfate framework structures: new phases, topological analysis and evaluation of ion migration potentialities	7
Identification of grown-in dislocations in protein crystals by digital X-ray topography	7
Morphology control of laser-induced dandelion-like crystals of sodium acetate through the addition of acidic polymers	7
Observation of in-plane shear stress fields in off-axis SiC wafers by birefringence imaging	7
Mix-and-extrude: high-viscosity sample injection towards time-resolved protein crystallography	7
Nanoscale imaging of shale fragments with coherent X-ray diffraction	7
Determining the maximum information gain and optimizing experimental design in neutron reflectometry using the Fisher information	7
A multivariate grain size and orientation distribution function: derivation from electron backscatter diffraction data and applications	7
Automated matching of two-time X-ray photon correlation maps from phase-separating proteins with Cahn–Hilliard-type simulations using auto-encoder networks	7
`Pink'-beam X-ray powder diffraction profile and its use in Rietveld refinement	7
A reactor for time-resolved X-ray studies of nucleation and growth during solvothermal synthesis	7
A multipurpose laboratory diffractometer for operando powder X-ray diffraction investigations of energy materials	7
Machine-learning-assisted automation of single-crystal neutron diffraction	7
Optimizing experimental design in neutron reflectometry	6
In situ wide-angle X-ray scattering study on the change of microcrystalline structure in Jincheng anthracite during high-temperature carbonization	6
X-ray free-electron laser based dark-field X-ray microscopy: a simulation-based study	6
Diffusion-controlled and `diffusionless' crystal growth: relation between liquid dynamics and growth kinetics of griseofulvin	6
Laboratory time-resolved X-ray diffractometry for in situ studies of crystalline materials under uniaxial compression and vibration	6
Pressure cells for in situ neutron total scattering: time and real-space resolution during deuterium absorption	6
ASAXS measurements on ferritin and apoferritin at the bioSAXS beamline P12 (PETRA III, DESY)	6
Laue X-ray diffraction studies of the structural perfection of Al-doped thermomigration channels in silicon	6
Small-angle X-ray scattering: characterization of cubic Au nanoparticles using Debye's scattering formula	6
The Scatman: an approximate method for fast wide-angle scattering simulations	6
anaklasis: a compact software package for model-based analysis of specular neutron and X-ray reflectometry data sets	6
diffpy.mpdf: open-source software for magnetic pair distribution function analysis	6
A mixing-flow reactor for time-resolved reaction measurements distributed in space	6
Effective structural unit analysis in hexagonal close-packed alloys – reconstruction of parent β microstructures and crystal orientation post-processing analysis	6
A simulational study of the indirect-geometry neutron spectrometer BIFROST at the European Spallation Source, from neutron source position to detector position	6
Multivariate versus traditional quantitative phase analysis of X-ray powder diffraction and fluorescence data of mixtures showing preferred orientation and microabsorption	6
Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals	6
Influence of surface relaxation on the contrast of threading edge dislocations in synchrotron X-ray topographs under the condition of g · b = 0 and g · b × l = 0	6
In situ study of the preoxidation of polyacrylonitrile fibers	6
Hierarchical synchrotron diffraction and imaging study of the calcium sulfate hemihydrate–gypsum transformation	6
Extension of Hall symbols of crystallographic space groups to magnetic space groups	6

CrystalMELA: a new crystallographic machine learning platform for crystal system determination	6
Numerically stable form factor of any polygon and polyhedron	6
An electric field cell for performing in situ single-crystal synchrotron X-ray diffraction	6
Quantitative powder diffraction using a (2 + 3) surface diffractometer and an area detector	6
rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals	6
A simple goniometer-compatible flow cell for serial synchrotron X-ray crystallography	6
Texture-based residual stress analysis of laser powder bed fused Inconel 718 parts	6
Magnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: atomistic simulations	6
Faster and lower-dose X-ray reflectivity measurements enabled by physics-informed modeling and artificial intelligence co-refinement	6
Comment on the article Symmetry and chirality in crystals	6
Grazing-incidence X-ray diffraction tomography for characterizing organic thin films	6
QUANTAS: a Python software for the analysis of thermodynamics and elastic behavior of solids fromab initioquantum mechanical simulations and experimental data	6
Fast reconstruction tools for ptychography at Sirius, the fourth-generation Brazilian synchrotron	6
Visualizing lithium ions in the crystal structure of Li3PO4 by in situ neutron diffraction	6
Electron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part I. Methodology	5
Unveiling the anisotropic fractal magnetic domain structure in bulk crystals of antiskyrmion host (Fe,Ni,Pd)3P by small-angle neutron scattering	5
Concepts for nondestructive and depth-resolved X-ray residual stress analysis in the near-surface region of nearly single crystalline materials with mosaic structure	5
Refinements in phase fraction determination of textured alloys from transmission diffraction data	5
Separation of the inelastic and elastic scattering in time-of-flight mode on the pinhole small-angle neutron scattering diffractometer KWS-2	5
Derivation of the small-angle scattering profile of a target biomacromolecule from a profile deteriorated by aggregates. AUC–SAS	5
Revisiting the structures and phase transitions of Ba2NaNb5O15	5
INSIGHT: in situ heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data	5
High-resolution X-ray Bragg diffraction in Al thermomigrated Si channels	5
Combined angular and energy dispersive diffraction: optimized data acquisition, normalization and reduction	5
Upgrade ofD+ software for hierarchical modeling of X-ray scattering data from complex structures in solution, fibers and single orientations	5
Ce-exchange capacity of zeolite L in different cationic forms: a structural investigation	5
The Cambridge Structural Database in chemical education: analysis of hydrogen-bonded networks in salts of hexaaqua metal ions with organic counter-ions	5
Low-background neutron reflectometry from solid/liquid interfaces	5
Magnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: analytical treatment	5
The Radon transform as a tool for 3D reciprocal-space mapping of epitaxial microcrystals	5
Intrinsic roughness and interfaces of Cr/Be multilayers	5
Energy-dispersive X-ray micro Laue diffraction on a bent gold nanowire	5
Describing small-angle scattering profiles by a limited set of intensities	5
Experimental setup for high-resolution characterization of crystal optics for coherent X-ray beam applications	5
Anisotropy factors in small-angle scattering for dilute rigid-rod suspensions	5
Small-angle neutron scattering study of mesoscale magnetic disordering and skyrmion phase suppression in the frustrated chiral magnet Co6.75Zn6.75Mn6.5	5
A new library of 3D models and problems for teaching crystallographic symmetry generated through Blender for use with 3D printers or Sketchfab	5
Revisiting neutron studies of reentrant spin glasses: the role of small-angle scattering	5
Experimental and simulation study on hydrogen-bond-induced crystallization of spherical ammonium dinitramide	5
Pair distribution function analysis of discrete nanomaterials in PDFgui	5
An inclined detector geometry for improved X-ray total scattering measurements	5
Neutron interference from a split-crystal interferometer	5
The crystal structure and temperature dependence of the elpasolite Tl2LiYCl6	5
Multiscale magnetization in cobalt-doped ferrite nanocubes	5
Mitigating background caused by extraneous scattering in small-angle neutron scattering instrument design	5
Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package	5
Finding the best-fit background function for whole-powder-pattern fitting using LASSO combined with tree search	5
The effect of transverse wavefront width on specular neutron reflection	5
Study on diamond temperature stability during long-duration growth via MPCVD under the influence of thermal contact resistance	5
Recovering local structure information from high-pressure total scattering experiments	5
Selected advances in small-angle scattering and applications they serve in manufacturing, energy and climate change	5
Evaluation of sample cell materials for aqueous solutions used in quasi-elastic neutron scattering measurements	5
Epitaxies of Ca sulfates on calcite. II. The main {010}, {001} and {100} forms of bassanite epi-deposited on the {10.4} substrate form of calcite	4
Polychromatic neutron phase-contrast imaging of weakly absorbing samples enabled by phase retrieval	4
The four Rs and crystal structure analysis: reliability, reproducibility, replicability and reusability	4
Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator	4
Depth-resolved Laue microdiffraction with coded apertures	4
Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles	4
Site dependence of the magnetocaloric effect in Mn5−x Fe x Si3	4
Growing a thriving international community for small-angle scattering through collaboration	4
Reflectivity spectra as absorption resonant spectra: is it correct?	4
Defocused travelling fringes in a scanning triple-Laue X-ray interferometry setup	4
Indium Kα radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors	4
Towards real-time analysis of liquid jet alignment in serial femtosecond crystallography	4
Molecular versus structural chirality	4
Quantitative texture analysis using the NOMAD time-of-flight neutron diffractometer	4
Multipurpose diffractometer for in situ X-ray crystallography of functional materials	4
A self-consistent approach to describe unit-cell-parameter and volume variations with pressure and temperature	4
Bent Laue crystal anatomy: new insights into focusing and energy-dispersion properties	4
Crystal orientation and detector distance effects on resolving pseudosymmetry by electron backscatter diffraction	4
Quantitative phase analysis and microstructural characterization of urinary tract calculi with X-ray diffraction Rietveld analysis on a Caribbean island	4
X-ray powder diffraction in education. Part I. Bragg peak profiles	4
DATAD: a Python-based X-ray diffraction simulation code for arbitrary texture and arbitrary deformation	4
Line profile analysis of synchrotron X-ray diffraction data of iron powder with bimodal microstructural profile parameters	4
Orientation evaluation of ultra-high molecular weight polyethylene fibers: previous studies and an improved method	4
Tool for automatic macrozone characterization from EBSD data sets of titanium alloys	4
Robust approaches for model-free small-angle scattering data analysis	4
Magnetic nanoprecipitates and interfacial spin disorder in zero-field-annealed Ni50Mn45In5 Heusler alloys as seen by magnetic small-angle neutron scattering	4
3D-printed equipment to decouple (powder) X-ray diffraction sample preparation and measurement	4
Distribution rules of systematic absences and generalized de Wolff figures of merit applied to electron backscatter diffraction ab initio indexing	4
Estimating electron density at the bond critical point through atomic Hirshfeld surfaces	4
New measurement system based on small-angle neutron scattering for structural analysis of light-responsive materials	4
Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity	4
A semi-supervised deep-learning approach for automatic crystal structure classification	4
IndiumKα radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation	4
Two-dimensional recurrence relations and Takagi–Taupin equations. I. Dynamical X-ray diffraction by a perfect crystal	4
Optimization of highly oriented pyrolytic graphite applied to neutron crystal optics	4
Time-of-flight modulated intensity small-angle neutron scattering measurement of the self-diffusion constant of water	4
Reconstruction algorithms for grain mapping by laboratory X-ray diffraction contrast tomography	4
Digitization of imaging plates from Guinier powder X-ray diffraction cameras	4
Bubble-induced fast crystal growth of indomethacin polymorphs in a supercooled liquid	3
Small-angle neutron scattering measurements of mixtures of hydrogenous and deuterated n-tetradecane	3
Identification of the Bravais lattice and cell parameters through quantitative model-based transmission electron microscopy and Niggli cell reduction theory: the case of intermetallic Ni5Pb	3
Generating the atomic pair distribution function without instrument or emission profile contributions	3
Evolution of dislocation microstructure in irradiated Zr alloys determined by X-ray peak profile analysis	3