Journal of Applied Crystallography

Article	Citations
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals	1810
ATSAS 3.0: expanded functionality and new tools for small-angle scattering data analysis	536
Validation of the Crystallography Open Database using the Crystallographic Information Framework	196
Parent grain reconstruction from partially or fully transformed microstructures in MTEX	122
X-Seed 4: updates to a program for small-molecule supramolecular crystallography	84
BioSAXS on the SWING beamline at Synchrotron SOLEIL	53
GenX 3: the latest generation of an established tool	52
Performance of the time-resolved ultra-small-angle X-ray scattering beamline with the Extremely Brilliant Source	52
ReciPro: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools	52
MoloVol: an easy-to-use program for analyzing cavities, volumes and surface areas of chemical structures	51
PyNX: high-performance computing toolkit for coherent X-ray imaging based on operators	39
PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians	31
A high-flux automated laboratory small-angle X-ray scattering instrument optimized for solution scattering	30
Assessment of structure factors for analysis of small-angle scattering data from desired or undesired aggregates	29
PtyNAMi: ptychographic nano-analytical microscope	27
The very small angle neutron scattering instrument at the National Institute of Standards and Technology	26
Illustrated formalisms for total scattering data: a guide for new practitioners	25
High-pressure small-angle X-ray scattering cell for biological solutions and soft materials	25
Small-angle scattering for beginners	24
crystIT: complexity and configurational entropy of crystal structures via information theory	24
The XBI BioLab for life science experiments at the European XFEL	24
GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials	23
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples	23
A novel experimental approach for nanostructure analysis: simultaneous small-angle X-ray and neutron scattering	23
MrPIXEL: automated execution of Pixel calculations via the Mercury interface	22

Viscous-medium-based crystal support in a sample holder for fixed-target serial femtosecond crystallography	22
Validation of non-negative matrix factorization for rapid assessment of large sets of atomic pair distribution function data	22
Symmetry and chirality in crystals	20
Restoring structural parameters of lipid mixtures from small-angle X-ray scattering data	19
Updates in SASfit for fitting analytical expressions and numerical models to small-angle scattering patterns	19
Rapid screening of in cellulo grown protein crystals via a small-angle X-ray scattering/X-ray powder diffraction synergistic approach	18
Density-based clustering of crystal (mis)orientations and the orix Python library	18
Performance of the new biological small- and wide-angle X-ray scattering beamline 13A at the Taiwan Photon Source	18
On the structural formula of smectites: a review and new data on the influence of exchangeable cations	17
Experimental noise in small-angle scattering can be assessed using the Bayesian indirect Fourier transformation	17
Demonstration of electron diffraction from membrane protein crystals grown in a lipidic mesophase after lamella preparation by focused ion beam milling at cryogenic temperatures	17
Quantifying the robustness of the neutron reflectometry technique for structural characterization of polymer brushes	17
InsteaDMatic: towards cross-platform automated continuous rotation electron diffraction	16
Exact and fast calculation of the X-ray pair distribution function	16
reciprocalspaceship: a Python library for crystallographic data analysis	15
New capabilities for enhancement of RMCProfile: instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method	15
SAXSDOG: open software for real-time azimuthal integration of 2D scattering images	15
Upscaling X-ray nanoimaging to macroscopic specimens	15
Instrumentation and experimental procedures for robust collection of X-ray diffraction data from protein crystals across physiological temperatures	15
µDrop: a system for high-throughput small-angle X-ray scattering measurements of microlitre samples	14
Pulse-to-pulse wavefront sensing at free-electron lasers using ptychography	14
Co-flow injection for serial crystallography at X-ray free-electron lasers	14
Characterizing dislocation loops in irradiated polycrystalline Zr alloys by X-ray line profile analysis of powder diffraction patterns with satellites	14
Automated reconstruction of parent austenite phase based on the optimum orientation relationship	14
Combining a multi-analyzer stage with a two-dimensional detector for high-resolution powder X-ray diffraction: correcting the angular scale	14
DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data	14
Implementation of a self-consistent slab model of bilayer structure in the SasView suite	14
Ptychographic X-ray speckle tracking with multi-layer Laue lens systems	13
Automated prediction of lattice parameters from X-ray powder diffraction patterns	13
Stable sample delivery in a viscous medium via a polyimide-based single-channel microfluidic chip for serial crystallography	13
SGTools: a suite of tools for processing and analyzing large data sets from in situ X-ray scattering experiments	13
Graphical reduction and analysis small-angle neutron scattering program: GRASP	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
Combination of an inject-and-transfer system for serial femtosecond crystallography	12
Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing	12
Ptychographic X-ray speckle tracking	12
The advanced treatment of hydrogen bonding in quantum crystallography	12
Data reduction for serial crystallography using a robust peak finder	12
New sample stage for characterizing radioactive materials by X-ray powder diffraction: application on five actinide dioxides ThO2, UO2, NpO2, PuO2 and AmO	11
Crystallographic analysis of the lattice metric (CALM) from single electron backscatter diffraction or transmission Kikuchi diffraction patterns	11
Neutron diffraction measurements of weld residual stresses in three-pass slot weld (Alloy 600/82) and assessment of the measurement uncertainty	11
GIDInd: an automated indexing software for grazing-incidence X-ray diffraction data	11
Combined specular and off-specular reflectometry: elucidating the complex structure of soft buried interfaces	11
Effect of 2,4-dinitrophenol dye doping on tristhioureazinc(II) sulfate single crystals: a potential nonlinear optical material	10
Multiple epitaxial lateral overgrowth of GaN thin films using a patterned graphene mask by metal organic chemical vapor deposition	10
Resolving pseudosymmetry in tetragonal ZrO2 using electron backscatter diffraction with a modified dictionary indexing approach	10
Dislocation contrast on X-ray topographs under weak diffraction conditions	10
Intragranular strain estimation in far-field scanning X-ray diffraction using a Gaussian process	10
MATSAS: a small-angle scattering computing tool for porous systems	10

Multiple scattering and resolution effects in small-angle neutron scattering experiments calculated and corrected by the software package MuScatt	10
SASPDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data	10
ipyChord: a package for evaluating small-angle X-ray scattering data of fiber symmetry	10
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies	10
Small-angle X-ray scattering as a multifaceted tool for structural characterization of covalent organic frameworks	9
Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions	9
EDDIDAT: a graphical user interface for the analysis of energy-dispersive diffraction data	9
Machine learning for scattering data: strategies, perspectives and applications to surface scattering	9
lamaGOET: an interface for quantum crystallography	9
Near, far, wherever you are: simulations on the dose efficiency of holographic and ptychographic coherent imaging	9
Calculation of total scattering from a crystalline structural model based on experimental optics parameters	9
Temperature evolution of Fe–27Ga structure: comparison of in situ X-ray and neutron diffraction studies	9
Signature of antiphase boundaries in iron oxide nanoparticles	9
New method to measure domain-wall motion contribution to piezoelectricity: the case of PbZr0.65Ti0.35O3 ferroelectric	9
Efficiency enhancement in scintillation detectors by changing the valence-band electron density and crystal structure of the scintillation material	9
Neural network analysis of neutron and X-ray reflectivity data: automated analysis using mlreflect, experimental errors and feature engineering	9
On the determination of residual stresses in additively manufactured lattice structures	9
Design and use of a sapphire single-crystal gas-pressure cell forin situneutron powder diffraction	9
Percus–Yevick structure factors made simple	9
Localization and steric effect of the lone electron pair of the tellurium Te4+cation and other cations of thep-block elements. A systematic study	9
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	9
Polynator: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures	8
Predicting the available work from deformation-induced α′′ martensite formation in metastable β Ti alloys	8
Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model	8
Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data	8
The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves	8
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
Dynamical X-ray diffraction imaging of voids in dislocation-free high-purity germanium single crystals	8
XtalCAMP: a comprehensive program for the analysis and visualization of scanning Laue X-ray micro-/nanodiffraction data	8
First ptychographic X-ray computed tomography experiment on the NanoMAX beamline	8
Nanoscale twinning in Fe–Mn–Al–Ni martensite: a backscatter Kikuchi diffraction study	8
BFIP: an online tool to calculate the best fitted idealized polyhedron	8
In situ growth of an ethyl p-hydroxybenzoate single crystal by the vertical Bridgman technique: a potential nonlinear optical material for third-harmonic generation	8
Information gain from isotopic contrast variation in neutron reflectometry on protein–membrane complex structures	8
A comparison of deep-learning-based inpainting techniques for experimental X-ray scattering	8
Polarization analysis for small-angle neutron scattering with a 3He spin filter at a pulsed neutron source	8
High-resolution 3D X-ray diffraction microscopy: 3D mapping of deformed metal microstructures	8
The effect of data quality and model parameters on the quantitative phase analysis of X-ray diffraction data by the Rietveld method	8
Data reduction for X-ray serial crystallography using machine learning	8
Expanding the family of mineral-like anhydrous alkali copper sulfate framework structures: new phases, topological analysis and evaluation of ion migration potentialities	7
A capillary-based microfluidic device enables primary high-throughput room-temperature crystallographic screening	7
The anisotropy in the optical constants of quartz crystals for soft X-rays	7
High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar	7
Evolution of the analytical scattering model of live Escherichia coli	7
`Pink'-beam X-ray powder diffraction profile and its use in Rietveld refinement	7
LaueNN: neural-network-based hkl recognition of Laue spots and its application to polycrystalline materials	7
Strain relaxation in InGaN/GaN epilayers by formation of V-pit defects studied by SEM, XRD and numerical simulations	7
Anisotropic thermal expansion of the acetylene–ammonia co-crystal under Titan's conditions	7
Small-angle neutron scattering by spatially inhomogeneous ferromagnets with a nonzero average uniaxial anisotropy	7
Observation of in-plane shear stress fields in off-axis SiC wafers by birefringence imaging	7
Insights into a dual-phase steel microstructure using EBSD and image-processing-based workflow	7
Stochastic atomic modeling and optimization with fullrmc	7
rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals	6
Classification of diffraction patterns using a convolutional neural network in single-particle-imaging experiments performed at X-ray free-electron lasers	6
Spatz: the time-of-flight neutron reflectometer with vertical sample geometry at the OPAL research reactor	6
Determining the maximum information gain and optimizing experimental design in neutron reflectometry using the Fisher information	6
Automated matching of two-time X-ray photon correlation maps from phase-separating proteins with Cahn–Hilliard-type simulations using auto-encoder networks	6
Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders	6
ASAXS measurements on ferritin and apoferritin at the bioSAXS beamline P12 (PETRA III, DESY)	6
A reactor for time-resolved X-ray studies of nucleation and growth during solvothermal synthesis	6
A mixing-flow reactor for time-resolved reaction measurements distributed in space	6
In situ wide-angle X-ray scattering study on the change of microcrystalline structure in Jincheng anthracite during high-temperature carbonization	6
Advice on describing Bayesian analysis of neutron and X-ray reflectometry	6
Quantitative powder diffraction using a (2 + 3) surface diffractometer and an area detector	6
Probabilistic parameter estimation using a Gaussian mixture density network: application to X-ray reflectivity data curve fitting	6
Comment on the article Symmetry and chirality in crystals	6
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector	6
A novel method to obtain integral parameters of the orientation distribution function of textured polycrystals from wavelength-resolved neutron transmission spectra	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
An electric field cell for performing in situ single-crystal synchrotron X-ray diffraction	6
Noise reduction and mask removal neural network for X-ray single-particle imaging	6
X-ray free-electron laser based dark-field X-ray microscopy: a simulation-based study	6
Application of precise neutron focusing mirrors for neutron reflectometry: latest results and future prospects	6
pdCIFplotter: visualizing powder diffraction data in pdCIF format	6
Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties	6
Operando structural investigations of thermoelectric materials	6
In situ study of the preoxidation of polyacrylonitrile fibers	6
Teaching periodicity and aperiodicity using 3D-printed tiles and polyhedra	6
Identification of grown-in dislocations in protein crystals by digital X-ray topography	6

Structure modeling and quantitative X-ray diffraction of C-(A)-S-H	6
Polymorphism and structure formation in copper phthalocyanine thin films	6
X-ray characterization of physical-vapor-transport-grown bulk AlN single crystals	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
Numerically stable form factor of any polygon and polyhedron	5
The effect of transverse wavefront width on specular neutron reflection	5
Energy-dispersive X-ray micro Laue diffraction on a bent gold nanowire	5
Evaluation of sample cell materials for aqueous solutions used in quasi-elastic neutron scattering measurements	5
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off	5
anaklasis: a compact software package for model-based analysis of specular neutron and X-ray reflectometry data sets	5
Mitigating background caused by extraneous scattering in small-angle neutron scattering instrument design	5
Multiscale magnetization in cobalt-doped ferrite nanocubes	5
A multivariate grain size and orientation distribution function: derivation from electron backscatter diffraction data and applications	5
Visualizing lithium ions in the crystal structure of Li3PO4 by in situ neutron diffraction	5
A new model to describe small-angle neutron scattering from foams	5
Recovering local structure information from high-pressure total scattering experiments	5
Ptychography at the Linac Coherent Light Source in a parasitic geometry	5
speckle-tracking: a software suite for ptychographic X-ray speckle tracking	5
Neutron interference from a split-crystal interferometer	5
Hydrogen/deuterium exchange behavior in tetragonal hen egg-white lysozyme crystals affected by solution state	5
Refinements in phase fraction determination of textured alloys from transmission diffraction data	5
A multipurpose laboratory diffractometer for operando powder X-ray diffraction investigations of energy materials	5
X-ray methods for strain energy evaluation of dislocated crystals	5
The Scatman: an approximate method for fast wide-angle scattering simulations	5
Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals	5
Quantitative analysis of dislocations in 4H-SiC wafers using synchrotron X-ray topography with ultra-high angular resolution	5
Temperature dependence in Bragg edge neutron transmission measurements	5
Describing small-angle scattering profiles by a limited set of intensities	5
Grazing-incidence X-ray diffraction tomography for characterizing organic thin films	5
Ce-exchange capacity of zeolite L in different cationic forms: a structural investigation	5
The crystal structure and temperature dependence of the elpasolite Tl2LiYCl6	5
Combined angular and energy dispersive diffraction: optimized data acquisition, normalization and reduction	5
A simulational study of the indirect-geometry neutron spectrometer BIFROST at the European Spallation Source, from neutron source position to detector position	5
Pattern-matching indexing of Laue and monochromatic serial crystallography data for applications in materials science	5
An inclined detector geometry for improved X-ray total scattering measurements	5
Upgrade of the small-angle neutron scattering diffractometer SANS-J at JRR-3	5
Fast reconstruction tools for ptychography at Sirius, the fourth-generation Brazilian synchrotron	5
Tomographic X-ray scattering based on invariant reconstruction: analysis of the 3D nanostructure of bovine bone	5
Machine-learning-assisted automation of single-crystal neutron diffraction	5
Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method	5
Crystallography of γ′-Fe4N formation in single-crystalline α-Fe whiskers	5
Bragg coherent diffraction imaging of single 20 nm Pt particles at the ID01-EBS beamline of ESRF	5
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	5
Optimization of crystallization of biological macromolecules using dialysis combined with temperature control	5