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
SAXSDOG: open software for real-time azimuthal integration of 2D scattering images	16
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
Automated reconstruction of parent austenite phase based on the optimum orientation relationship	15
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
Implementation of a self-consistent slab model of bilayer structure in the SasView suite	14
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
Data reduction for serial crystallography using a robust peak finder	13
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
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
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
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
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
BFIP: an online tool to calculate the best fitted idealized polyhedron	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
Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions	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
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
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
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
Laue X-ray diffraction studies of the structural perfection of Al-doped thermomigration channels in silicon	6
ASAXS measurements on ferritin and apoferritin at the bioSAXS beamline P12 (PETRA III, DESY)	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
In situ study of the preoxidation of polyacrylonitrile fibers	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
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
Comment on the article Symmetry and chirality in crystals	6
Faster and lower-dose X-ray reflectivity measurements enabled by physics-informed modeling and artificial intelligence co-refinement	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
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
Derivation of the small-angle scattering profile of a target biomacromolecule from a profile deteriorated by aggregates. AUC–SAS	5
Neutron interference from a split-crystal interferometer	5
The crystal structure and temperature dependence of the elpasolite Tl2LiYCl6	5
INSIGHT: in situ heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data	5
Multiscale magnetization in cobalt-doped ferrite nanocubes	5
Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package	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
Energy-dispersive X-ray micro Laue diffraction on a bent gold nanowire	5
Electron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part I. Methodology	5
Experimental setup for high-resolution characterization of crystal optics for coherent X-ray beam applications	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
Separation of the inelastic and elastic scattering in time-of-flight mode on the pinhole small-angle neutron scattering diffractometer KWS-2	5
Revisiting the structures and phase transitions of Ba2NaNb5O15	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
Mitigating background caused by extraneous scattering in small-angle neutron scattering instrument design	5
Magnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: analytical treatment	5
Finding the best-fit background function for whole-powder-pattern fitting using LASSO combined with tree search	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
Describing small-angle scattering profiles by a limited set of intensities	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
Refinements in phase fraction determination of textured alloys from transmission diffraction data	5
An inclined detector geometry for improved X-ray total scattering measurements	5