Journal of Applied Crystallography

Article	Citations
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals	1711
ATSAS 3.0: expanded functionality and new tools for small-angle scattering data analysis	510
Validation of the Crystallography Open Database using the Crystallographic Information Framework	181
Parent grain reconstruction from partially or fully transformed microstructures in MTEX	117
X-Seed 4: updates to a program for small-molecule supramolecular crystallography	83
BioSAXS on the SWING beamline at Synchrotron SOLEIL	49
GenX 3: the latest generation of an established tool	48
MoloVol: an easy-to-use program for analyzing cavities, volumes and surface areas of chemical structures	46
ReciPro: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools	45
Performance of the time-resolved ultra-small-angle X-ray scattering beamline with the Extremely Brilliant Source	44
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	29
Accurate high-resolution single-crystal diffraction data from a Pilatus3 X CdTe detector	28
A high-flux automated laboratory small-angle X-ray scattering instrument optimized for solution scattering	28
PtyNAMi: ptychographic nano-analytical microscope	27
Assessment of structure factors for analysis of small-angle scattering data from desired or undesired aggregates	27
The very small angle neutron scattering instrument at the National Institute of Standards and Technology	24
Illustrated formalisms for total scattering data: a guide for new practitioners	24
High-pressure small-angle X-ray scattering cell for biological solutions and soft materials	23
crystIT: complexity and configurational entropy of crystal structures via information theory	23
The XBI BioLab for life science experiments at the European XFEL	23
GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials	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	21
MrPIXEL: automated execution of Pixel calculations via the Mercury interface	21

Small-angle scattering for beginners	20
A novel experimental approach for nanostructure analysis: simultaneous small-angle X-ray and neutron scattering	20
Symmetry and chirality in crystals	19
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples	19
A thermal-gradient approach to variable-temperature measurements resolved in space	19
Performance of the new biological small- and wide-angle X-ray scattering beamline 13A at the Taiwan Photon Source	18
Updates in SASfit for fitting analytical expressions and numerical models to small-angle scattering patterns	17
Quantifying the robustness of the neutron reflectometry technique for structural characterization of polymer brushes	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
Experimental noise in small-angle scattering can be assessed using the Bayesian indirect Fourier transformation	17
Restoring structural parameters of lipid mixtures from small-angle X-ray scattering data	17
Rapid screening of in cellulo grown protein crystals via a small-angle X-ray scattering/X-ray powder diffraction synergistic approach	17
Density-based clustering of crystal (mis)orientations and the orix Python library	17
On the structural formula of smectites: a review and new data on the influence of exchangeable cations	16
CrystalCMP: automatic comparison of molecular structures	16
InsteaDMatic: towards cross-platform automated continuous rotation electron diffraction	16
Instrumentation and experimental procedures for robust collection of X-ray diffraction data from protein crystals across physiological temperatures	15
Exact and fast calculation of the X-ray pair distribution function	15
reciprocalspaceship: a Python library for crystallographic data analysis	15
Upscaling X-ray nanoimaging to macroscopic specimens	15
Combining a multi-analyzer stage with a two-dimensional detector for high-resolution powder X-ray diffraction: correcting the angular scale	14
Automated reconstruction of parent austenite phase based on the optimum orientation relationship	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
Pulse-to-pulse wavefront sensing at free-electron lasers using ptychography	14
SGTools: a suite of tools for processing and analyzing large data sets from in situ X-ray scattering experiments	13
Characterizing dislocation loops in irradiated polycrystalline Zr alloys by X-ray line profile analysis of powder diffraction patterns with satellites	13
SAXSDOG: open software for real-time azimuthal integration of 2D scattering images	13
Co-flow injection for serial crystallography at X-ray free-electron lasers	13
Stable sample delivery in a viscous medium via a polyimide-based single-channel microfluidic chip for serial crystallography	13
Automated prediction of lattice parameters from X-ray powder diffraction patterns	13
µDrop: a system for high-throughput small-angle X-ray scattering measurements of microlitre samples	13
Ptychographic X-ray speckle tracking with multi-layer Laue lens systems	12
Sub-millisecond time-resolved small-angle neutron scattering measurements at NIST	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
New capabilities for enhancement of RMCProfile: instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method	12
Geometrical-optics formalism to model contrast in dark-field X-ray microscopy	11
GIDInd: an automated indexing software for grazing-incidence X-ray diffraction data	11
Neutron diffraction measurements of weld residual stresses in three-pass slot weld (Alloy 600/82) and assessment of the measurement uncertainty	11
Combined specular and off-specular reflectometry: elucidating the complex structure of soft buried interfaces	11
Impact and behavior of Sn during the Ni/GeSn solid-state reaction	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
The advanced treatment of hydrogen bonding in quantum crystallography	11
Ptychographic X-ray speckle tracking	11
Crystallographic analysis of the lattice metric (CALM) from single electron backscatter diffraction or transmission Kikuchi diffraction patterns	11
Optimizing laboratory X-ray diffraction contrast tomography for grain structure characterization of pure iron	11
Data reduction for serial crystallography using a robust peak finder	11
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

Multiple epitaxial lateral overgrowth of GaN thin films using a patterned graphene mask by metal organic chemical vapor deposition	10
Graphical reduction and analysis small-angle neutron scattering program: GRASP	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
Dislocation contrast on X-ray topographs under weak diffraction conditions	10
Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions	9
Effect of 2,4-dinitrophenol dye doping on tristhioureazinc(II) sulfate single crystals: a potential nonlinear optical material	9
Multiple scattering and resolution effects in small-angle neutron scattering experiments calculated and corrected by the software package MuScatt	9
Resolving pseudosymmetry in tetragonal ZrO2 using electron backscatter diffraction with a modified dictionary indexing approach	9
Near, far, wherever you are: simulations on the dose efficiency of holographic and ptychographic coherent imaging	9
Small-angle X-ray scattering as a multifaceted tool for structural characterization of covalent organic frameworks	9
Temperature evolution of Fe–27Ga structure: comparison of in situ X-ray and neutron diffraction studies	9
EDDIDAT: a graphical user interface for the analysis of energy-dispersive diffraction data	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
Efficiency enhancement in scintillation detectors by changing the valence-band electron density and crystal structure of the scintillation material	9
On the determination of residual stresses in additively manufactured lattice structures	9
Calculation of total scattering from a crystalline structural model based on experimental optics parameters	9
Signature of antiphase boundaries in iron oxide nanoparticles	9
lamaGOET: an interface for quantum crystallography	9
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies	9
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
Information gain from isotopic contrast variation in neutron reflectometry on protein–membrane complex structures	8
Polarization analysis for small-angle neutron scattering with a 3He spin filter at a pulsed neutron source	8
New method to measure domain-wall motion contribution to piezoelectricity: the case of PbZr0.65Ti0.35O3 ferroelectric	8
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	8
Design and use of a sapphire single-crystal gas-pressure cell forin situneutron powder diffraction	8
Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering 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
Predicting the available work from deformation-induced α′′ martensite formation in metastable β Ti alloys	8
Percus–Yevick structure factors made simple	8
`Pink'-beam X-ray powder diffraction profile and its use in Rietveld refinement	7
Data reduction for X-ray serial crystallography using machine learning	7
Dynamical X-ray diffraction imaging of voids in dislocation-free high-purity germanium single crystals	7
A capillary-based microfluidic device enables primary high-throughput room-temperature crystallographic screening	7
High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar	7
Insights into a dual-phase steel microstructure using EBSD and image-processing-based workflow	7
Neural network analysis of neutron and X-ray reflectivity data: automated analysis using mlreflect, experimental errors and feature engineering	7
In situ growth of an ethyl p-hydroxybenzoate single crystal by the vertical Bridgman technique: a potential nonlinear optical material for third-harmonic generation	7
Small-angle neutron scattering by spatially inhomogeneous ferromagnets with a nonzero average uniaxial anisotropy	7
3D-printed holders forin meso in situfixed-target serial X-ray crystallography	7
The anisotropy in the optical constants of quartz crystals for soft X-rays	7
Anisotropic thermal expansion of the acetylene–ammonia co-crystal under Titan's conditions	7
XtalCAMP: a comprehensive program for the analysis and visualization of scanning Laue X-ray micro-/nanodiffraction data	7
Stochastic atomic modeling and optimization with fullrmc	7
Expanding the family of mineral-like anhydrous alkali copper sulfate framework structures: new phases, topological analysis and evaluation of ion migration potentialities	7
BFIP: an online tool to calculate the best fitted idealized polyhedron	7
Polynator: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures	7
pyRS: a user-friendly package for the reduction and analysis of neutron diffraction data measured at the High Intensity Diffractometer for Residual Stress Analysis	7
X-ray diffraction using focused-ion-beam-prepared single crystals	7
Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model	7
The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves	7
Evolution of the analytical scattering model of live Escherichia coli	7
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector	6
ASAXS measurements on ferritin and apoferritin at the bioSAXS beamline P12 (PETRA III, DESY)	6
Dislocation substructures in pure aluminium after creep deformation as studied by electron backscatter diffraction	6
In situ wide-angle X-ray scattering study on the change of microcrystalline structure in Jincheng anthracite during high-temperature carbonization	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
Machine learning for scattering data: strategies, perspectives and applications to surface scattering	6
Operando structural investigations of thermoelectric materials	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
Teaching periodicity and aperiodicity using 3D-printed tiles and polyhedra	6
Noise reduction and mask removal neural network for X-ray single-particle imaging	6
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
A comparison of deep-learning-based inpainting techniques for experimental X-ray scattering	6
Determining the maximum information gain and optimizing experimental design in neutron reflectometry using the Fisher information	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
Polymorphism and structure formation in copper phthalocyanine thin films	6
Observation of in-plane shear stress fields in off-axis SiC wafers by birefringence imaging	6
Quantitative powder diffraction using a (2 + 3) surface diffractometer and an area detector	6
Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties	6
Strain relaxation in InGaN/GaN epilayers by formation of V-pit defects studied by SEM, XRD and numerical simulations	6
Energy-dispersive X-ray micro Laue diffraction on a bent gold nanowire	5
X-ray characterization of physical-vapor-transport-grown bulk AlN single crystals	5
Numerically stable form factor of any polygon and polyhedron	5
X-ray free-electron laser based dark-field X-ray microscopy: a simulation-based study	5

Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals	5
Identification of grown-in dislocations in protein crystals by digital X-ray topography	5
Temperature dependence in Bragg edge neutron transmission measurements	5
A mixing-flow reactor for time-resolved reaction measurements distributed in space	5
Structure modeling and quantitative X-ray diffraction of C-(A)-S-H	5
A new model to describe small-angle neutron scattering from foams	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
Recovering local structure information from high-pressure total scattering experiments	5
Hydrogen/deuterium exchange behavior in tetragonal hen egg-white lysozyme crystals affected by solution state	5
Ptychography at the Linac Coherent Light Source in a parasitic geometry	5
Advice on describing Bayesian analysis of neutron and X-ray reflectometry	5
Neutron interference from a split-crystal interferometer	5
A reactor for time-resolved X-ray studies of nucleation and growth during solvothermal synthesis	5
Spatz: the time-of-flight neutron reflectometer with vertical sample geometry at the OPAL research reactor	5
Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method	5
anaklasis: a compact software package for model-based analysis of specular neutron and X-ray reflectometry data sets	5
Comment on the article Symmetry and chirality in crystals	5
Fast reconstruction tools for ptychography at Sirius, the fourth-generation Brazilian synchrotron	5
Crystallography of γ′-Fe4N formation in single-crystalline α-Fe whiskers	5
Describing small-angle scattering profiles by a limited set of intensities	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
Ce-exchange capacity of zeolite L in different cationic forms: a structural investigation	5
Pattern-matching indexing of Laue and monochromatic serial crystallography data for applications in materials science	5
A novel method to obtain integral parameters of the orientation distribution function of textured polycrystals from wavelength-resolved neutron transmission spectra	5
An inclined detector geometry for improved X-ray total scattering measurements	5
LaueNN: neural-network-based hkl recognition of Laue spots and its application to polycrystalline materials	5
Refinements in phase fraction determination of textured alloys from transmission diffraction data	5
The Scatman: an approximate method for fast wide-angle scattering simulations	5
A multivariate grain size and orientation distribution function: derivation from electron backscatter diffraction data and applications	5
A multipurpose laboratory diffractometer for operando powder X-ray diffraction investigations of energy materials	5
Bragg coherent diffraction imaging of single 20 nm Pt particles at the ID01-EBS beamline of ESRF	5
Quantitative analysis of dislocations in 4H-SiC wafers using synchrotron X-ray topography with ultra-high angular resolution	5
Visualizing lithium ions in the crystal structure of Li3PO4 by in situ neutron diffraction	5
The crystal structure and temperature dependence of the elpasolite Tl2LiYCl6	5
Grazing-incidence X-ray diffraction tomography for characterizing organic thin films	5
Full reciprocal-space mapping up to 2000 K under controlled atmosphere: the multipurpose QMAX furnace	5
Optimization of crystallization of biological macromolecules using dialysis combined with temperature control	5