OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Applied Crystallography is 1. 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 2021-02-01 to 2025-02-01.)

Article	Citations
X-Ray Calc 3: improved software for simulation and inverse problem solving for X-ray reflectivity	2598
Reconstructing the reflectivity of liquid surfaces from grazing incidence X-ray off-specular scattering data	253
Denoising an X-ray image by exploring the power of its physical symmetry	168
INSIGHT: in situ heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data	77
iRing: a program for two-dimensional powder diffraction image integration with automatic calibration	70
Neural network analysis of neutron and X-ray reflectivity data incorporating prior knowledge	48
From solution to structure: empowering inclusive cryo-EM with a pre-characterization pipeline for biological samples	42
Patching-based deep-learning model for the inpainting of Bragg coherent diffraction patterns affected by detector gaps	38
X-ray tensor tomography for small-grained polycrystals with strong texture	32
Simulation of neutron dark-field data for grating-based interferometers	27
PYXIS: an integrated software package for synchrotron micro/nanodiffraction data analysis	27
Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III	25
A simple protocol for determining the zone axis direction from selected-area electron diffraction spot patterns of cubic materials	23
SEB: a computational tool for symbolic derivation of the small-angle scattering from complex composite structures	23
Accessing self-diffusion on nanosecond time and nanometre length scales with minute kinetic resolution	22
Determination of α lamellae orientation in a β-Ti alloy using electron backscatter diffraction	22
A study of stress, composition and grain interaction gradients in energy-dispersive X-ray stress analysis on materials with cubic symmetry	21
Quantitative selection of sample structures in small-angle scattering using Bayesian methods	21
What has scripting ever done for us? The CSD Python application programming interface (API)	20
Optimizing crucible geometry to improve the quality of AlN crystals by the physical vapor transport method	18
A note on the Hendrickson–Lattman phase probability distribution and its equivalence to the generalized von Mises distribution	18
FLEXRGUI: a graphical user interface for multi-conformer modeling of proteins	18
PyFaults: a Python tool for stacking fault screening	17
Animations, videos and 3D models for teaching space-group symmetry	16
Determination of the degree of crystallinity of polyphenylene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method. Corrigendum	15

Duality of spaces and the origin of integral reflection conditions	15
Towards dynamically configured databases for CIFs: the new modulated structures open database at the Bilbao Crystallographic Server	14
Energy-dispersive Laue diffraction analysis of the influence of statherin and histatin on the crystallographic texture during human dental enamel demineralization	14
Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing	14
Free tools for crystallographic symmetry handling and visualization	13
Shock-wave-induced variation in structural, optical and third-order nonlinear properties of an L-ascorbic acid single crystal	13
An electropneumatic cleaning device for piezo-actuator-driven picolitre-droplet dispensers	13
Form factor of helical structures and twisted fibres	13
Multilevel atomic structural model for interstratified opal materials	13
Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in Olex2	13
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples	12
Comment on the article Symmetry and chirality in crystals	12
Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry	12
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 indi	12
X-ray scattering study of GaN nanowires grown on Ti/Al₂O₃ by molecular beam epitaxy	11
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector. Erratum	11
Optimizing surfactant removal from a soft-templated ordered mesoporous carbon precursor: an in situ SAXS study	11
FAIR and scalable management of small-angle X-ray scattering data	11
Study of GaN coalescence by dark-field X-ray microscopy at the nanoscale	11
CX-ASAP: a high-throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions	11
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	11
From geology to biology: an interdisciplinary course in crystal growth	11
EDP2PDF: a computer program for extracting a pair distribution function from an electron diffraction pattern for the structural analysis of materials	11
Equilibration of precipitants in a counter-diffusion apparatus for protein crystallization	10
Escape our Lab: creating an escape room game in the field of materials science and crystallography	10
Design of a three-detector system on LUOSHU: a small-angle neutron scattering instrument at China Mianyang Research Reactor	10
Time-of-flight spin-echo small-angle neutron scattering applied to biological cell nuclei	9
Design and performance of the high-resolution stress and texture neutron diffractometer HETU	9
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes	9
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector	9
Graphical reduction and analysis small-angle neutron scattering program: GRASP	9
Determination of physically based pseudo-Voigt powder diffraction profile terms from the fundamental parameters approach	9
Bragg coherent diffraction imaging of single 20 nm Pt particles at the ID01-EBS beamline of ESRF	8
ReciPro: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools	8
Neural network analysis of neutron and X-ray reflectivity data: automated analysis using mlreflect, experimental errors and feature engineering	8
Model2SAS: software for small-angle scattering data calculation from custom shapes	8
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies	8
Determination of the specific surface of a granular porous material by the USAXS–SAXS intensity of a loosely packed powder sample	8
MuMag2022: a software tool for analyzing magnetic field dependent unpolarized small-angle neutron scattering data of bulk ferromagnets	7
Site dependence of the magnetocaloric effect in Mn_5−xFe_xSi₃	7
Determining lattice parameters from two electron diffraction patterns	7
Pressure cells for in situ neutron total scattering: time and real-space resolution during deuterium absorption	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
Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity	7
Generating random unit cells	7
In situ study of the preoxidation of polyacrylonitrile fibers	7
Radial spin echo small-angle neutron scattering method: concept and performance	7
Magnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: atomistic simulations	7
Automatic bad-pixel mask maker for X-ray pixel detectors with application to serial crystallography	7
Efficient data reduction for time-of-flight neutron scattering experiments on single crystals	7

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	7
Temperature dependence in Bragg edge neutron transmission measurements	7
Stochastic atomic modeling and optimization with fullrmc	7
Three-dimensional model of a split-crystal X-ray and neutron interferometer	7
Preparation of pyrite concentrate powder from the Thackaringa mine for quantitative phase analysis using X-ray diffraction	7
Stabilizing ferroelectricity in alkaline-earth-metal-based perovskites (ABO₃) via A- (Ca²⁺/Sr²⁺/Ba²⁺) and B-site (Ti⁴⁺) cati	7
Evolution of dislocation microstructure in irradiated Zr alloys determined by X-ray peak profile analysis	6
Retrieving the size distribution of SBA-15 mesopores from small-angle X-ray scattering data using a Monte Carlo method	6
Removal of spurious data in Bragg coherent diffraction imaging: an algorithm for automated data preprocessing	6
Laue X-ray diffraction studies of the structural perfection of Al-doped thermomigration channels in silicon	6
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.	6
propSym: a tool to establish relationships between property constants for material property tensors of any order	6
Non-ambient X-ray and neutron diffraction of novel relaxor ferroelectricxBi₂(Zn_2/3,Nb_1/3)O₃–(1 –x)BaTiO₃	6
Remote laboratory training for high school students: grocery store based hands-on project in protein crystallography	6
The dependence of X-ray elastic constants with respect to the penetration depth	6
Niggli reduction and Bravais lattice determination	6
The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves	6
Robust surface structure analysis with reliable uncertainty estimation using the exchange Monte Carlo method. Corrigendum	6
A combined approach to characterize ligand-induced solid–solid phase transitions in biomacromolecular crystals	6
Small-angle neutron scattering measurements of mixtures of hydrogenous and deuterated n-tetradecane	5
Introduction to the special issue on Ptychography: software and technical developments	5
Bubble-induced fast crystal growth of indomethacin polymorphs in a supercooled liquid	5
Neutron diffraction investigation of copper tellurite glasses with high real-space resolution	5
Finding the best-fit background function for whole-powder-pattern fitting using LASSO combined with tree search	5
N₂–O₂ icing in single-crystal in-house X-ray diffraction experiments using an open-flow helium cryostat	5
Crystal orientation and detector distance effects on resolving pseudosymmetry by electron backscatter diffraction	5
Validation of the Crystallography Open Database using the Crystallographic Information Framework	5
Evolution of the analytical scattering model of live Escherichia coli	5
IndiumKα radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation	5
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 97811	5
Evolution of laser-induced strain in a Ge crystal for the [111] and [100] directions probed by time-resolved X-ray diffraction	5
Estimation and fingerprinting of the size distribution of non-interacting spherical particles from small-angle scattering data	4
GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering	4
Analyses of hierarchical structures in vulcanized SBR rubber by using contrast-variation USANS and SANS	4
A simple gas introduction system for cryogenic powder X-ray diffraction	4
Remote and automated high-throughput powder diffraction measurements enabled by a robotic sample changer at SSRL beamline 2-1	4
hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS	4
Design and fabrication of 3D-printed in situ crystallization plates for probing microcrystals in an external electric field	4
Significance of diffraction peak shapes in determining crystallite size distribution: a peak shape analysis procedure for pseudo-Voigt profiles and its application	4
Illustrated formalisms for total scattering data: a guide for new practitioners. Corrigendum and addendum	4
X-ray powder diffraction in education. Part I. Bragg peak profiles	4
Dislocation contrast on X-ray topographs under weak diffraction conditions	4
Generating the atomic pair distribution function without instrument or emission profile contributions	4
Nanoscale twinning in Fe–Mn–Al–Ni martensite: a backscatter Kikuchi diffraction study	4
Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering	4
A new technical solution to the problem of increasing the resolution of X-ray diffraction methods	4
Bias caused by a popular weighting scheme	4
Development and performance evaluation of a multi-layer boron-lined detector for the CPHS-SANS instrument	4
Operando structural investigations of thermoelectric materials	4
The effect of data quality and model parameters on the quantitative phase analysis of X-ray diffraction data by the Rietveld method	4
A multivariate grain size and orientation distribution function: derivation from electron backscatter diffraction data and applications	4
Energy storage properties influenced by relaxor ferroelectric properties dependent on the growth direction of epitaxial Bi₂SiO₅ thin films	4
Method of precise optical crystal alignment by tilting the diamond anvil cell	4
ASUGNN: an asymmetric-unit-based graph neural network for crystal property prediction	4
CrysFieldExplorer: rapid optimization of the crystal field Hamiltonian	3
Particle-size polydispersity analysis based on the unified exponential/power-law approach to small-angle scattering	3
101 contact twins in gypsum experimentally obtained from calcium carbonate enriched solutions: mineralogical implications for natural gypsum deposits	3
X-ray methods for strain energy evaluation of dislocated crystals	3
Modelling the structural disorder in trigonal-prismatic coordinated transition metal dichalcogenides	3
Bragg Spot Finder (BSF): a new machine-learning-aided approach to deal with spot finding for rapidly filtering diffraction pattern images	3
Dislocation arrangements in 4H-SiC and their influence on the local crystal lattice properties	3
Insights into a dual-phase steel microstructure using EBSD and image-processing-based workflow	3
The very small angle neutron scattering instrument at the National Institute of Standards and Technology	3
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 composit	3
Carles Miravitlles (1942–2023)	3
Mix-and-extrude: high-viscosity sample injection towards time-resolved protein crystallography	3
Derivation of the small-angle scattering profile of a target biomacromolecule from a profile deteriorated by aggregates. AUC–SAS	3
Structural, elastic, electronic, optical and vibrational properties of single-layered, bilayered and bulk molybdenite MoS₂-2H	3
Machine learning for scattering data: strategies, perspectives and applications to surface scattering	3
Program VUE: analysing distributions of cryo-EM projections using uniform spherical grids	3
A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument	3
Application of laboratory micro X-ray fluorescence devices for X-ray topography	3
Proving the correctness of the algorithm for building a crystallographic space group	3
HRTex: a high-resolution texture data processing tool for monochromatic neutron diffraction based on the pixel projection method	3
Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals	3
Small-angle X-ray scattering in the era of fourth-generation light sources	3
Multielectrode electrochemical cell for in situ structural characterization of amorphous thin-film catalysts using high-energy X-ray scattering	3
CyRSoXS: a GPU-accelerated virtual instrument for polarized resonant soft X-ray scattering	3
A spherical harmonics method for processing anisotropic X-ray atomic pair distribution functions	3
In-depth investigations of size and occupancies in cobalt ferrite nanoparticles by joint Rietveld refinements of X-ray and neutron powder diffraction data	3

Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation	3
Measurement of the spin-wave stiffness and energy gap in the magnon spectrum of amorphous ferromagnets by small-angle scattering of polarized neutrons	3
Bragg coherent diffraction imaging with the CITIUS charge-integrating detector	3
Implementation of grain mapping by diffraction contrast tomography on a conventional laboratory tomography setup with various detectors	3
Efficiency enhancement in scintillation detectors by changing the valence-band electron density and crystal structure of the scintillation material	3
Band-gap assessment from X-ray powder diffraction using artificial intelligence	2
New measurement system based on small-angle neutron scattering for structural analysis of light-responsive materials	2
Understanding near-surface polymer dynamics by a combination of grazing-incidence neutron scattering and virtual experiments	2
Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties	2
HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale	2
Depth-resolved Laue microdiffraction with coded apertures	2
Response to the comment on the article Symmetry and chirality in crystals	2
Rocking-curve imaging of high-quality protein crystals by non-dispersive X-ray optics in the double-crystal configuration	2
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off	2
Fast Radon transforms for high-precision EBSD orientation determination using PyEBSDIndex	2
Absolute scattering length density profile of liposome bilayers obtained by SAXS combined with GIXOS: a tool to determine model biomembrane structure	2
Strain relaxation in InGaN/GaN epilayers by formation of V-pit defects studied by SEM, XRD and numerical simulations	2
Residual strain orientation in rolled titanium determined with synchrotron X-ray Laue microdiffraction	2
High-resolution 3D X-ray diffraction microscopy: 3D mapping of deformed metal microstructures	2
Electron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part II. Application to microstructural analysis	2
Brittle fracture studied by ultra-high-speed synchrotron X-ray diffraction imaging	2
Phase retrieval based on a total-variation-regularized Poisson model for X-ray ptychographic imaging of low-contrast objects	2
Automating ALCHEMI at the nano-scale using software compatible with PC-controlled transmission electron microscopy	2
Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method	2
Stable sample delivery in a viscous medium via a polyimide-based single-channel microfluidic chip for serial crystallography	2
Upgrade of the small-angle neutron scattering diffractometer SANS-J at JRR-3	2
Twinning and homoepitaxy cooperation in the already rich growth morphology of CaCO₃ polymorphs. I. Aragonite	2
Strain depth profiles in thin films extracted from in-plane X-ray diffraction	2
Experimental setup for high-resolution characterization of crystal optics for coherent X-ray beam applications	2
A reverse Monte Carlo algorithm to simulate two-dimensional small-angle scattering intensities	2
Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation	2
Multivariate versus traditional quantitative phase analysis of X-ray powder diffraction and fluorescence data of mixtures showing preferred orientation and microabsorption	2
Combination of an inject-and-transfer system for serial femtosecond crystallography	2
DISEMM: a tool for the investigation of elasto-plastic behaviour on polycrystalline samples using X-ray and neutron diffraction	2
Texture of NiGe(Sn) on Ge(100) and its evolution with Sn content	2
Texture-based residual stress analysis of laser powder bed fused Inconel 718 parts	2
Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator	2
Growing a thriving international community for small-angle scattering through collaboration. Corrigendum	1
Bent Laue crystal anatomy: new insights into focusing and energy-dispersion properties	1
Probabilistic parameter estimation using a Gaussian mixture density network: application to X-ray reflectivity data curve fitting	1
Ekkehart Tillmanns (1941–2020)	1
Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data	1
Determining paracrystallinity in mixed-tacticity polyhydroxybutyrates	1
Small-angle neutron scattering from CuCrZr coupons and components	1
Laboratory time-resolved X-ray diffractometry for in situ studies of crystalline materials under uniaxial compression and vibration	1
µDrop: a system for high-throughput small-angle X-ray scattering measurements of microlitre samples	1
Wetting of alginate aerogels, from mesoporous solids to hydrogels: a small-angle scattering analysis	1
Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model	1
X-ray standing wave characterization of the strong metal–support interaction in Co/TiO_x model catalysts	1
Characterizing dislocation loops in irradiated polycrystalline Zr alloys by X-ray line profile analysis of powder diffraction patterns with satellites	1
Dehydroxylation and structural transition in α-GaOOH investigated by in situ X-ray diffraction	1
Rietveld in 100 picoseconds	1
A high-temperature high-pressure small-angle neutron scattering cell for studying hydrothermal reactions in supercritical water	1
Alignment facility and software for single-crystal time-of-flight neutron spectroscopy	1
Mitigating background caused by extraneous scattering in small-angle neutron scattering instrument design	1
Optimized signal deduction procedure for the MIEZE spectroscopy technique	1
Tomographic X-ray scattering based on invariant reconstruction: analysis of the 3D nanostructure of bovine bone	1
In situsmall-angle X-ray scattering investigation of X-ray-induced gold nanoparticle synthesis without stabilizer	1
Size-refocusing fitting of small-angle X-ray scattering from polydisperse nanoparticles for shape determination	1
Multiple scattering and resolution effects in small-angle neutron scattering experiments calculated and corrected by the software package MuScatt	1
Hidden and apparent twins in uranyl-oxide minerals agrinierite and rameauite: a demonstration of metric and reticular merohedry	1
Upscaling X-ray nanoimaging to macroscopic specimens	1
Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO₂-bronze nanocrystals in Li-ion battery electrodes	1
Diffusion-controlled and `diffusionless' crystal growth: relation between liquid dynamics and growth kinetics of griseofulvin	1
Polarization analysis for small-angle neutron scattering with a ³He spin filter at a pulsed neutron source	1
TORO Indexer: a PyTorch-based indexing algorithm for kilohertz serial crystallography	1
X-Light: an open-source software written in Python to determine the residual stress by X-ray diffraction	1
Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan	1
lamaGOET: an interface for quantum crystallography	1
A simple solution to the Rietveld refinement recipe problem	1
Development of spin-contrast-variation neutron powder diffractometry for extracting the structure factor of hydrogen atoms	1
Aerosol-based ligand soaking of reservoir-free protein crystals	1
Optical demonstration of crystallography and reciprocal space using laser diffraction from Au microdisc arrays	1
A polarization-switch effect of silicon crystals under multiple-beam diffraction geometry	1
Novel study on the electron density distribution projection maps calculated via the discrete cosine transform	1
ProLEED Studio: software for modeling low-energy electron diffraction patterns	1
Laboratory exploration of mineral precipitates from Europa's subsurface ocean	1
Polo: an open-source graphical user interface for crystallization screening	1
The Beauty of Chemistry: Art, Wonder, and Science. By Philip Ball. Photographs by Wenting Zhu and Yan Liang. MIT Press, 2021. Pp. 308. Hardback price USD 49.45. ISBN 978-0262044417.	1
Crystal structure and elastic and phonon properties of realgar versus pressure	1
Determining the maximum information gain and optimizing experimental design in neutron reflectometry using the Fisher information	1
Accurate space-group prediction from composition	1
Unifying the concepts of scattering and structure factor in ordered and disordered samples	1
iQual: a new computer program for qualitative phase analysis with efficient search–match capability	1
X-ray rocking curve imaging on large arrays of extremely tall SiGe microcrystals epitaxial on Si	1
Illustrated formalisms for total scattering data: a guide for new practitioners	1
crystIT: complexity and configurational entropy of crystal structures via information theory	1
Fast nanoscale imaging of strain in a multi-segment heterostructured nanowire with 2D Bragg ptychography	1