Journal of Applied Crystallography

Papers
(The TQCC of Journal of Applied Crystallography is 2. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-03-01 to 2025-03-01.)
ArticleCitations
X-Ray Calc 3: improved software for simulation and inverse problem solving for X-ray reflectivity2694
Denoising an X-ray image by exploring the power of its physical symmetry168
hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS99
An electropneumatic cleaning device for piezo-actuator-driven picolitre-droplet dispensers83
Shock-wave-induced variation in structural, optical and third-order nonlinear properties of an L-ascorbic acid single crystal77
Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in Olex270
Form factor of helical structures and twisted fibres42
Comment on the article Symmetry and chirality in crystals36
Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry35
X-ray scattering study of GaN nanowires grown on Ti/Al2O3 by molecular beam epitaxy34
Study of GaN coalescence by dark-field X-ray microscopy at the nanoscale27
From geology to biology: an interdisciplinary course in crystal growth27
Escape our Lab: creating an escape room game in the field of materials science and crystallography26
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes25
Graphical reduction and analysis small-angle neutron scattering program: GRASP24
Determination of the specific surface of a granular porous material by the USAXS–SAXS intensity of a loosely packed powder sample22
Time-of-flight spin-echo small-angle neutron scattering applied to biological cell nuclei22
Automated matching of two-time X-ray photon correlation maps from phase-separating proteins with Cahn–Hilliard-type simulations using auto-encoder networks21
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 solution20
MuMag2022: a software tool for analyzing magnetic field dependent unpolarized small-angle neutron scattering data of bulk ferromagnets18
In situ study of the preoxidation of polyacrylonitrile fibers17
Temperature dependence in Bragg edge neutron transmission measurements17
Site dependence of the magnetocaloric effect in Mn5−x Fe x Si316
Stochastic atomic modeling and optimization with fullrmc15
Radial spin echo small-angle neutron scattering method: concept and performance15
Stabilizing ferroelectricity in alkaline-earth-metal-based perovskites (ABO3) via A- (Ca2+/Sr2+/Ba2+) and B-site (Ti4+) cati14
Pressure cells for in situ neutron total scattering: time and real-space resolution during deuterium absorption14
Three-dimensional model of a split-crystal X-ray and neutron interferometer14
Efficient data reduction for time-of-flight neutron scattering experiments on single crystals14
Magnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: atomistic simulations14
Automatic bad-pixel mask maker for X-ray pixel detectors with application to serial crystallography14
Remote laboratory training for high school students: grocery store based hands-on project in protein crystallography13
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 9780141981260.13
Retrieving the size distribution of SBA-15 mesopores from small-angle X-ray scattering data using a Monte Carlo method13
The dependence of X-ray elastic constants with respect to the penetration depth13
Robust surface structure analysis with reliable uncertainty estimation using the exchange Monte Carlo method. Corrigendum12
Generating random unit cells12
Development and performance evaluation of a multi-layer boron-lined detector for the CPHS-SANS instrument12
Simulation of neutron dark-field data for grating-based interferometers12
Significance of diffraction peak shapes in determining crystallite size distribution: a peak shape analysis procedure for pseudo-Voigt profiles and its application12
Determination of physically based pseudo-Voigt powder diffraction profile terms from the fundamental parameters approach12
Design and performance of the high-resolution stress and texture neutron diffractometer HETU11
Dislocation contrast on X-ray topographs under weak diffraction conditions11
Identification of the Bravais lattice and cell parameters through quantitative model-based transmission electron microscopy and Niggli cell reduction theory: the case of intermetallic Ni5Pb11
EDP2PDF: a computer program for extracting a pair distribution function from an electron diffraction pattern for the structural analysis of materials11
PYXIS: an integrated software package for synchrotron micro/nanodiffraction data analysis11
ReciPro: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools11
Energy-dispersive Laue diffraction analysis of the influence of statherin and histatin on the crystallographic texture during human dental enamel demineralization11
Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity11
Optimizing surfactant removal from a soft-templated ordered mesoporous carbon precursor: an in situ SAXS study11
IndiumKα radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation10
Animations, videos and 3D models for teaching space-group symmetry10
Remote and automated high-throughput powder diffraction measurements enabled by a robotic sample changer at SSRL beamline 2-110
Reconstructing the reflectivity of liquid surfaces from grazing incidence X-ray off-specular scattering data10
FAIR and scalable management of small-angle X-ray scattering data10
INSIGHT: in situ heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data9
A simple protocol for determining the zone axis direction from selected-area electron diffraction spot patterns of cubic materials9
Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III9
Illustrated formalisms for total scattering data: a guide for new practitioners. Corrigendum and addendum9
Multilevel atomic structural model for interstratified opal materials9
A simple gas introduction system for cryogenic powder X-ray diffraction9
GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering8
Determining lattice parameters from two electron diffraction patterns8
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies8
Non-ambient X-ray and neutron diffraction of novel relaxor ferroelectricxBi2(Zn2/3,Nb1/3)O3–(1 –x)BaTiO38
N2–O2 icing in single-crystal in-house X-ray diffraction experiments using an open-flow helium cryostat8
Model2SAS: software for small-angle scattering data calculation from custom shapes8
Estimation and fingerprinting of the size distribution of non-interacting spherical particles from small-angle scattering data8
Operando structural investigations of thermoelectric materials8
Equilibration of precipitants in a counter-diffusion apparatus for protein crystallization7
Comments on A new method for quantitative phase analysis using X-ray powder diffraction: direct derivation of weight fractions from observed integrated intensities and chemical compositions of indi7
Small-angle neutron scattering measurements of mixtures of hydrogenous and deuterated n-tetradecane7
The effect of data quality and model parameters on the quantitative phase analysis of X-ray diffraction data by the Rietveld method7
Removal of spurious data in Bragg coherent diffraction imaging: an algorithm for automated data preprocessing7
Introduction to the special issue on Ptychography: software and technical developments7
Niggli reduction and Bravais lattice determination7
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector. Erratum7
Design of a three-detector system on LUOSHU: a small-angle neutron scattering instrument at China Mianyang Research Reactor7
Analyses of hierarchical structures in vulcanized SBR rubber by using contrast-variation USANS and SANS7
Laue X-ray diffraction studies of the structural perfection of Al-doped thermomigration channels in silicon7
CX-ASAP: a high-throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions7
Crystal orientation and detector distance effects on resolving pseudosymmetry by electron backscatter diffraction7
Bragg coherent diffraction imaging of single 20 nm Pt particles at the ID01-EBS beamline of ESRF7
The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves7
A combined approach to characterize ligand-induced solid–solid phase transitions in biomacromolecular crystals7
Evolution of the analytical scattering model of live Escherichia coli7
Neural network analysis of neutron and X-ray reflectivity data incorporating prior knowledge6
X-ray powder diffraction in education. Part I. Bragg peak profiles6
iRing: a program for two-dimensional powder diffraction image integration with automatic calibration6
From solution to structure: empowering inclusive cryo-EM with a pre-characterization pipeline for biological samples6
Accessing self-diffusion on nanosecond time and nanometre length scales with minute kinetic resolution6
Quantitative selection of sample structures in small-angle scattering using Bayesian methods6
Patching-based deep-learning model for the inpainting of Bragg coherent diffraction patterns affected by detector gaps6
Evolution of laser-induced strain in a Ge crystal for the [111] and [100] directions probed by time-resolved X-ray diffraction6
Neural network analysis of neutron and X-ray reflectivity data: automated analysis using mlreflect, experimental errors and feature engineering6
The Science of Science. By Dashun Wang and Albert-László Barabási. Cambridge University Press, 2021. Pp. 308. Hardback price GBP 64.99, ISBN 9781108492669. Paperback price GBP 22.99, ISBN 978116
X-ray tensor tomography for small-grained polycrystals with strong texture6
Determination of α lamellae orientation in a β-Ti alloy using electron backscatter diffraction6
What has scripting ever done for us? The CSD Python application programming interface (API)6
Neutron diffraction investigation of copper tellurite glasses with high real-space resolution6
propSym: a tool to establish relationships between property constants for material property tensors of any order6
Bubble-induced fast crystal growth of indomethacin polymorphs in a supercooled liquid6
SEB: a computational tool for symbolic derivation of the small-angle scattering from complex composite structures6
A study of stress, composition and grain interaction gradients in energy-dispersive X-ray stress analysis on materials with cubic symmetry6
FLEXRGUI: a graphical user interface for multi-conformer modeling of proteins6
Bias caused by a popular weighting scheme5
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector5
Free tools for crystallographic symmetry handling and visualization5
Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing5
A new technical solution to the problem of increasing the resolution of X-ray diffraction methods5
A note on the Hendrickson–Lattman phase probability distribution and its equivalence to the generalized von Mises distribution5
Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering5
PyFaults: a Python tool for stacking fault screening5
Towards dynamically configured databases for CIFs: the new modulated structures open database at the Bilbao Crystallographic Server5
Determination of the degree of crystallinity of polyphenylene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method. Corrigendum5
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples5
ASUGNN: an asymmetric-unit-based graph neural network for crystal property prediction5
Method of precise optical crystal alignment by tilting the diamond anvil cell5
A simple and robust high-pressure cell for transmission X-ray investigation5
Optimizing crucible geometry to improve the quality of AlN crystals by the physical vapor transport method5
Duality of spaces and the origin of integral reflection conditions5
Preparation of pyrite concentrate powder from the Thackaringa mine for quantitative phase analysis using X-ray diffraction5
Measurement of the spin-wave stiffness and energy gap in the magnon spectrum of amorphous ferromagnets by small-angle scattering of polarized neutrons4
Application of laboratory micro X-ray fluorescence devices for X-ray topography4
Energy storage properties influenced by relaxor ferroelectric properties dependent on the growth direction of epitaxial Bi2SiO5 thin films4
Bragg coherent diffraction imaging with the CITIUS charge-integrating detector4
Particle-size polydispersity analysis based on the unified exponential/power-law approach to small-angle scattering4
Electron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part II. Application to microstructural analysis4
Brittle fracture studied by ultra-high-speed synchrotron X-ray diffraction imaging4
Efficiency enhancement in scintillation detectors by changing the valence-band electron density and crystal structure of the scintillation material4
CrysFieldExplorer: rapid optimization of the crystal field Hamiltonian4
Derivation of the small-angle scattering profile of a target biomacromolecule from a profile deteriorated by aggregates. AUC–SAS4
Structural, elastic, electronic, optical and vibrational properties of single-layered, bilayered and bulk molybdenite MoS2-2H4
Dislocation arrangements in 4H-SiC and their influence on the local crystal lattice properties4
Bragg Spot Finder (BSF): a new machine-learning-aided approach to deal with spot finding for rapidly filtering diffraction pattern images4
Design and fabrication of 3D-printed in situ crystallization plates for probing microcrystals in an external electric field4
101 contact twins in gypsum experimentally obtained from calcium carbonate enriched solutions: mineralogical implications for natural gypsum deposits4
A reverse Monte Carlo algorithm to simulate two-dimensional small-angle scattering intensities4
HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale4
Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation4
Response to comments on A new method for quantitative phase analysis using X-ray powder diffraction: direct derivation of weight fractions from observed integrated intensities and chemical composit4
Carles Miravitlles (1942–2023)4
CyRSoXS: a GPU-accelerated virtual instrument for polarized resonant soft X-ray scattering4
X-ray methods for strain energy evaluation of dislocated crystals4
Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation4
A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument4
Program VUE: analysing distributions of cryo-EM projections using uniform spherical grids4
Small-angle X-ray scattering in the era of fourth-generation light sources4
Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties4
High-resolution 3D X-ray diffraction microscopy: 3D mapping of deformed metal microstructures4
Phase retrieval based on a total-variation-regularized Poisson model for X-ray ptychographic imaging of low-contrast objects4
Multielectrode electrochemical cell for in situ structural characterization of amorphous thin-film catalysts using high-energy X-ray scattering4
Machine learning for scattering data: strategies, perspectives and applications to surface scattering4
Depth-resolved Laue microdiffraction with coded apertures4
Benchmarking deep learning for automated peak detection on GIWAXS data4
Optimized signal deduction procedure for the MIEZE spectroscopy technique3
X-ray rocking curve imaging on large arrays of extremely tall SiGe microcrystals epitaxial on Si3
Texture-based residual stress analysis of laser powder bed fused Inconel 718 parts3
Response to the comment on the article Symmetry and chirality in crystals3
Twinning and homoepitaxy cooperation in the already rich growth morphology of CaCO3 polymorphs. I. Aragonite3
X-ray standing wave characterization of the strong metal–support interaction in Co/TiO x model catalysts3
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off3
SUBGROUPS: a computer tool at the Bilbao Crystallographic Server for the study of pseudo-symmetric or distorted structures3
Studying novel high-pressure phases in laser-shock-affected silicon using poly: an algorithm for spot-wise phase identification3
Residual stress depth profiling based on a triaxial stress model: the principal stress gradients in magnetron-sputtered molybdenum films3
Crystal structure and elastic and phonon properties of realgar versus pressure3
Accurate space-group prediction from composition3
A simple solution to the Rietveld refinement recipe problem3
Characterizing dislocation loops in irradiated polycrystalline Zr alloys by X-ray line profile analysis of powder diffraction patterns with satellites3
Absolute scattering length density profile of liposome bilayers obtained by SAXS combined with GIXOS: a tool to determine model biomembrane structure3
Upgrade of the small-angle neutron scattering diffractometer SANS-J at JRR-33
New measurement system based on small-angle neutron scattering for structural analysis of light-responsive materials3
TORO Indexer: a PyTorch-based indexing algorithm for kilohertz serial crystallography3
ThePixel Anomaly Detection Tool: a user-friendly GUI for classifying detector frames using machine-learning approaches3
RMCProfile7: reverse Monte Carlo for multiphase systems3
FlɛX: a computer vision program to evaluate strain in flexible crystals3
Wetting of alginate aerogels, from mesoporous solids to hydrogels: a small-angle scattering analysis3
Visualizing the fibre texture of satin spar using laboratory 2D X-ray diffraction3
Fast nanoscale imaging of strain in a multi-segment heterostructured nanowire with 2D Bragg ptychography3
Ekkehart Tillmanns (1941–2020)3
Laboratory time-resolved X-ray diffractometry for in situ studies of crystalline materials under uniaxial compression and vibration3
Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan3
Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator3
Dehydroxylation and structural transition in α-GaOOH investigated by in situ X-ray diffraction3
Experimental setup for high-resolution characterization of crystal optics for coherent X-ray beam applications3
iQual: a new computer program for qualitative phase analysis with efficient search–match capability3
The multi-slit very small angle neutron scattering instrument at the China Spallation Neutron Source3
Simulations of dislocation contrast in dark-field X-ray microscopy3
Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO2-bronze nanocrystals in Li-ion battery electrodes3
A high-temperature high-pressure small-angle neutron scattering cell for studying hydrothermal reactions in supercritical water3
New robotic tools for multimodal non-destructive analysis and characterization of 2D and 3D objects2
FullProfAPP: a graphical user interface for the streamlined automation of powder diffraction data analysis2
HRTex: a high-resolution texture data processing tool for monochromatic neutron diffraction based on the pixel projection method2
Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction2
lamaGOET: an interface for quantum crystallography2
Combination of an inject-and-transfer system for serial femtosecond crystallography2
Optical demonstration of crystallography and reciprocal space using laser diffraction from Au microdisc arrays2
ProLEED Studio: software for modeling low-energy electron diffraction patterns2
Texture of NiGe(Sn) on Ge(100) and its evolution with Sn content2
Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals2
Hidden and apparent twins in uranyl-oxide minerals agrinierite and rameauite: a demonstration of metric and reticular merohedry2
Automating ALCHEMI at the nano-scale using software compatible with PC-controlled transmission electron microscopy2
Multiple scattering and resolution effects in small-angle neutron scattering experiments calculated and corrected by the software package MuScatt2
Implementation of grain mapping by diffraction contrast tomography on a conventional laboratory tomography setup with various detectors2
Probabilistic parameter estimation using a Gaussian mixture density network: application to X-ray reflectivity data curve fitting2
Reciprocal-space mapping calculations of X-ray Laue diffraction in a crystal with thermomigration channels2
Maximally efficient exchange in thin flow cells using density gradients2
A spherical harmonics method for processing anisotropic X-ray atomic pair distribution functions2
In-depth investigations of size and occupancies in cobalt ferrite nanoparticles by joint Rietveld refinements of X-ray and neutron powder diffraction data2
Growing a thriving international community for small-angle scattering through collaboration. Corrigendum2
AutoRefl: active learning in neutron reflectometry for fast data acquisition2
DISEMM: a tool for the investigation of elasto-plastic behaviour on polycrystalline samples using X-ray and neutron diffraction2
Band-gap assessment from X-ray powder diffraction using artificial intelligence2
Fast Radon transforms for high-precision EBSD orientation determination using PyEBSDIndex2
Small-angle neutron scattering from CuCrZr coupons and components2
In situsmall-angle X-ray scattering investigation of X-ray-induced gold nanoparticle synthesis without stabilizer2
Rocking-curve imaging of high-quality protein crystals by non-dispersive X-ray optics in the double-crystal configuration2
Multivariate versus traditional quantitative phase analysis of X-ray powder diffraction and fluorescence data of mixtures showing preferred orientation and microabsorption2
Laboratory exploration of mineral precipitates from Europa's subsurface ocean2
Proving the correctness of the algorithm for building a crystallographic space group2
Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications2
Structural characteristics of Bi2O2CO3 nanosheets synthesized by nano-pulsed discharges in water2
Insights into a dual-phase steel microstructure using EBSD and image-processing-based workflow2
Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method2
Novel study on the electron density distribution projection maps calculated via the discrete cosine transform2
Mix-and-extrude: high-viscosity sample injection towards time-resolved protein crystallography2
Multifitting 2: software for reflectometric, off-specular and grazing-incidence small-angle scattering analysis of multilayer nanofilms2
Modelling the structural disorder in trigonal-prismatic coordinated transition metal dichalcogenides2
X-Light: an open-source software written in Python to determine the residual stress by X-ray diffraction2
The very small angle neutron scattering instrument at the National Institute of Standards and Technology2
Size-refocusing fitting of small-angle X-ray scattering from polydisperse nanoparticles for shape determination2
Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data2
Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults2
Residual strain orientation in rolled titanium determined with synchrotron X-ray Laue microdiffraction2
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