OOIR: Observatory of International Research

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.)

Article	Citations
X-Ray Calc 3: improved software for simulation and inverse problem solving for X-ray reflectivity	2694
Denoising an X-ray image by exploring the power of its physical symmetry	168
hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS	99
An electropneumatic cleaning device for piezo-actuator-driven picolitre-droplet dispensers	83
Shock-wave-induced variation in structural, optical and third-order nonlinear properties of an L-ascorbic acid single crystal	77
Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in Olex2	70
Form factor of helical structures and twisted fibres	42
Comment on the article Symmetry and chirality in crystals	36
Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry	35
X-ray scattering study of GaN nanowires grown on Ti/Al₂O₃ by molecular beam epitaxy	34
Study of GaN coalescence by dark-field X-ray microscopy at the nanoscale	27
From geology to biology: an interdisciplinary course in crystal growth	27
Escape our Lab: creating an escape room game in the field of materials science and crystallography	26
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes	25
Graphical reduction and analysis small-angle neutron scattering program: GRASP	24
Determination of the specific surface of a granular porous material by the USAXS–SAXS intensity of a loosely packed powder sample	22
Time-of-flight spin-echo small-angle neutron scattering applied to biological cell nuclei	22
Automated matching of two-time X-ray photon correlation maps from phase-separating proteins with Cahn–Hilliard-type simulations using auto-encoder networks	21
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	20
MuMag2022: a software tool for analyzing magnetic field dependent unpolarized small-angle neutron scattering data of bulk ferromagnets	18
In situ study of the preoxidation of polyacrylonitrile fibers	17
Temperature dependence in Bragg edge neutron transmission measurements	17
Site dependence of the magnetocaloric effect in Mn_5−xFe_xSi₃	16
Stochastic atomic modeling and optimization with fullrmc	15
Radial spin echo small-angle neutron scattering method: concept and performance	15

Stabilizing ferroelectricity in alkaline-earth-metal-based perovskites (ABO₃) via A- (Ca²⁺/Sr²⁺/Ba²⁺) and B-site (Ti⁴⁺) cati	14
Pressure cells for in situ neutron total scattering: time and real-space resolution during deuterium absorption	14
Three-dimensional model of a split-crystal X-ray and neutron interferometer	14
Efficient data reduction for time-of-flight neutron scattering experiments on single crystals	14
Magnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: atomistic simulations	14
Automatic bad-pixel mask maker for X-ray pixel detectors with application to serial crystallography	14
Remote laboratory training for high school students: grocery store based hands-on project in protein crystallography	13
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 method	13
The dependence of X-ray elastic constants with respect to the penetration depth	13
Robust surface structure analysis with reliable uncertainty estimation using the exchange Monte Carlo method. Corrigendum	12
Generating random unit cells	12
Development and performance evaluation of a multi-layer boron-lined detector for the CPHS-SANS instrument	12
Simulation of neutron dark-field data for grating-based interferometers	12
Significance of diffraction peak shapes in determining crystallite size distribution: a peak shape analysis procedure for pseudo-Voigt profiles and its application	12
Determination of physically based pseudo-Voigt powder diffraction profile terms from the fundamental parameters approach	12
Design and performance of the high-resolution stress and texture neutron diffractometer HETU	11
Dislocation contrast on X-ray topographs under weak diffraction 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
EDP2PDF: a computer program for extracting a pair distribution function from an electron diffraction pattern for the structural analysis of materials	11
PYXIS: an integrated software package for synchrotron micro/nanodiffraction data analysis	11
ReciPro: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools	11
Energy-dispersive Laue diffraction analysis of the influence of statherin and histatin on the crystallographic texture during human dental enamel demineralization	11
Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity	11
Optimizing surfactant removal from a soft-templated ordered mesoporous carbon precursor: an in situ SAXS study	11
IndiumKα radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation	10
Animations, videos and 3D models for teaching space-group symmetry	10
Remote and automated high-throughput powder diffraction measurements enabled by a robotic sample changer at SSRL beamline 2-1	10
Reconstructing the reflectivity of liquid surfaces from grazing incidence X-ray off-specular scattering data	10
FAIR and scalable management of small-angle X-ray scattering data	10
INSIGHT: in situ heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data	9
A simple protocol for determining the zone axis direction from selected-area electron diffraction spot patterns of cubic materials	9
Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III	9
Illustrated formalisms for total scattering data: a guide for new practitioners. Corrigendum and addendum	9
Multilevel atomic structural model for interstratified opal materials	9
A simple gas introduction system for cryogenic powder X-ray diffraction	9
GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering	8
Determining lattice parameters from two electron diffraction patterns	8
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies	8
Non-ambient X-ray and neutron diffraction of novel relaxor ferroelectricxBi₂(Zn_2/3,Nb_1/3)O₃–(1 –x)BaTiO₃	8
N₂–O₂ icing in single-crystal in-house X-ray diffraction experiments using an open-flow helium cryostat	8
Model2SAS: software for small-angle scattering data calculation from custom shapes	8
Estimation and fingerprinting of the size distribution of non-interacting spherical particles from small-angle scattering data	8
Operando structural investigations of thermoelectric materials	8
Equilibration of precipitants in a counter-diffusion apparatus for protein crystallization	7
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	7
Small-angle neutron scattering measurements of mixtures of hydrogenous and deuterated n-tetradecane	7
The effect of data quality and model parameters on the quantitative phase analysis of X-ray diffraction data by the Rietveld method	7
Removal of spurious data in Bragg coherent diffraction imaging: an algorithm for automated data preprocessing	7
Introduction to the special issue on Ptychography: software and technical developments	7

Niggli reduction and Bravais lattice determination	7
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector. Erratum	7
Design of a three-detector system on LUOSHU: a small-angle neutron scattering instrument at China Mianyang Research Reactor	7
Analyses of hierarchical structures in vulcanized SBR rubber by using contrast-variation USANS and SANS	7
Laue X-ray diffraction studies of the structural perfection of Al-doped thermomigration channels in silicon	7
CX-ASAP: a high-throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions	7
Crystal orientation and detector distance effects on resolving pseudosymmetry by electron backscatter diffraction	7
Bragg coherent diffraction imaging of single 20 nm Pt particles at the ID01-EBS beamline of ESRF	7
The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves	7
A combined approach to characterize ligand-induced solid–solid phase transitions in biomacromolecular crystals	7
Evolution of the analytical scattering model of live Escherichia coli	7
Neural network analysis of neutron and X-ray reflectivity data incorporating prior knowledge	6
X-ray powder diffraction in education. Part I. Bragg peak profiles	6
iRing: a program for two-dimensional powder diffraction image integration with automatic calibration	6
From solution to structure: empowering inclusive cryo-EM with a pre-characterization pipeline for biological samples	6
Accessing self-diffusion on nanosecond time and nanometre length scales with minute kinetic resolution	6
Quantitative selection of sample structures in small-angle scattering using Bayesian methods	6
Patching-based deep-learning model for the inpainting of Bragg coherent diffraction patterns affected by detector gaps	6
Evolution of laser-induced strain in a Ge crystal for the [111] and [100] directions probed by time-resolved X-ray diffraction	6
Neural network analysis of neutron and X-ray reflectivity data: automated analysis using mlreflect, experimental errors and feature engineering	6
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	6
X-ray tensor tomography for small-grained polycrystals with strong texture	6
Determination of α lamellae orientation in a β-Ti alloy using electron backscatter diffraction	6
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 resolution	6
propSym: a tool to establish relationships between property constants for material property tensors of any order	6
Bubble-induced fast crystal growth of indomethacin polymorphs in a supercooled liquid	6
SEB: a computational tool for symbolic derivation of the small-angle scattering from complex composite structures	6
A study of stress, composition and grain interaction gradients in energy-dispersive X-ray stress analysis on materials with cubic symmetry	6
FLEXRGUI: a graphical user interface for multi-conformer modeling of proteins	6
Bias caused by a popular weighting scheme	5
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector	5
Free tools for crystallographic symmetry handling and visualization	5
Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing	5
A new technical solution to the problem of increasing the resolution of X-ray diffraction methods	5
A note on the Hendrickson–Lattman phase probability distribution and its equivalence to the generalized von Mises distribution	5
Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering	5
PyFaults: a Python tool for stacking fault screening	5
Towards dynamically configured databases for CIFs: the new modulated structures open database at the Bilbao Crystallographic Server	5
Determination of the degree of crystallinity of polyphenylene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method. Corrigendum	5
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples	5
ASUGNN: an asymmetric-unit-based graph neural network for crystal property prediction	5
Method of precise optical crystal alignment by tilting the diamond anvil cell	5
A simple and robust high-pressure cell for transmission X-ray investigation	5
Optimizing crucible geometry to improve the quality of AlN crystals by the physical vapor transport method	5
Duality of spaces and the origin of integral reflection conditions	5
Preparation of pyrite concentrate powder from the Thackaringa mine for quantitative phase analysis using X-ray diffraction	5
Measurement of the spin-wave stiffness and energy gap in the magnon spectrum of amorphous ferromagnets by small-angle scattering of polarized neutrons	4
Application of laboratory micro X-ray fluorescence devices for X-ray topography	4
Energy storage properties influenced by relaxor ferroelectric properties dependent on the growth direction of epitaxial Bi₂SiO₅ thin films	4
Bragg coherent diffraction imaging with the CITIUS charge-integrating detector	4
Particle-size polydispersity analysis based on the unified exponential/power-law approach to small-angle scattering	4
Electron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part II. Application to microstructural analysis	4
Brittle fracture studied by ultra-high-speed synchrotron X-ray diffraction imaging	4
Efficiency enhancement in scintillation detectors by changing the valence-band electron density and crystal structure of the scintillation material	4
CrysFieldExplorer: rapid optimization of the crystal field Hamiltonian	4
Derivation of the small-angle scattering profile of a target biomacromolecule from a profile deteriorated by aggregates. AUC–SAS	4
Structural, elastic, electronic, optical and vibrational properties of single-layered, bilayered and bulk molybdenite MoS₂-2H	4
Dislocation arrangements in 4H-SiC and their influence on the local crystal lattice properties	4
Bragg Spot Finder (BSF): a new machine-learning-aided approach to deal with spot finding for rapidly filtering diffraction pattern images	4
Design and fabrication of 3D-printed in situ crystallization plates for probing microcrystals in an external electric field	4
101 contact twins in gypsum experimentally obtained from calcium carbonate enriched solutions: mineralogical implications for natural gypsum deposits	4
A reverse Monte Carlo algorithm to simulate two-dimensional small-angle scattering intensities	4
HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale	4
Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation	4
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	4
Carles Miravitlles (1942–2023)	4
CyRSoXS: a GPU-accelerated virtual instrument for polarized resonant soft X-ray scattering	4
X-ray methods for strain energy evaluation of dislocated crystals	4
Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation	4
A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument	4
Program VUE: analysing distributions of cryo-EM projections using uniform spherical grids	4
Small-angle X-ray scattering in the era of fourth-generation light sources	4
Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties	4
High-resolution 3D X-ray diffraction microscopy: 3D mapping of deformed metal microstructures	4
Phase retrieval based on a total-variation-regularized Poisson model for X-ray ptychographic imaging of low-contrast objects	4
Multielectrode electrochemical cell for in situ structural characterization of amorphous thin-film catalysts using high-energy X-ray scattering	4
Machine learning for scattering data: strategies, perspectives and applications to surface scattering	4
Depth-resolved Laue microdiffraction with coded apertures	4
Benchmarking deep learning for automated peak detection on GIWAXS data	4

Optimized signal deduction procedure for the MIEZE spectroscopy technique	3
X-ray rocking curve imaging on large arrays of extremely tall SiGe microcrystals epitaxial on Si	3
Texture-based residual stress analysis of laser powder bed fused Inconel 718 parts	3
Response to the comment on the article Symmetry and chirality in crystals	3
Twinning and homoepitaxy cooperation in the already rich growth morphology of CaCO₃ polymorphs. I. Aragonite	3
X-ray standing wave characterization of the strong metal–support interaction in Co/TiO_x model catalysts	3
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off	3
SUBGROUPS: a computer tool at the Bilbao Crystallographic Server for the study of pseudo-symmetric or distorted structures	3
Studying novel high-pressure phases in laser-shock-affected silicon using poly: an algorithm for spot-wise phase identification	3
Residual stress depth profiling based on a triaxial stress model: the principal stress gradients in magnetron-sputtered molybdenum films	3
Crystal structure and elastic and phonon properties of realgar versus pressure	3
Accurate space-group prediction from composition	3
A simple solution to the Rietveld refinement recipe problem	3
Characterizing dislocation loops in irradiated polycrystalline Zr alloys by X-ray line profile analysis of powder diffraction patterns with satellites	3
Absolute scattering length density profile of liposome bilayers obtained by SAXS combined with GIXOS: a tool to determine model biomembrane structure	3
Upgrade of the small-angle neutron scattering diffractometer SANS-J at JRR-3	3
New measurement system based on small-angle neutron scattering for structural analysis of light-responsive materials	3
TORO Indexer: a PyTorch-based indexing algorithm for kilohertz serial crystallography	3
ThePixel Anomaly Detection Tool: a user-friendly GUI for classifying detector frames using machine-learning approaches	3
RMCProfile7: reverse Monte Carlo for multiphase systems	3
FlɛX: a computer vision program to evaluate strain in flexible crystals	3
Wetting of alginate aerogels, from mesoporous solids to hydrogels: a small-angle scattering analysis	3
Visualizing the fibre texture of satin spar using laboratory 2D X-ray diffraction	3
Fast nanoscale imaging of strain in a multi-segment heterostructured nanowire with 2D Bragg ptychography	3
Ekkehart Tillmanns (1941–2020)	3
Laboratory time-resolved X-ray diffractometry for in situ studies of crystalline materials under uniaxial compression and vibration	3
Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan	3
Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator	3
Dehydroxylation and structural transition in α-GaOOH investigated by in situ X-ray diffraction	3
Experimental setup for high-resolution characterization of crystal optics for coherent X-ray beam applications	3
iQual: a new computer program for qualitative phase analysis with efficient search–match capability	3
The multi-slit very small angle neutron scattering instrument at the China Spallation Neutron Source	3
Simulations of dislocation contrast in dark-field X-ray microscopy	3
Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO₂-bronze nanocrystals in Li-ion battery electrodes	3
A high-temperature high-pressure small-angle neutron scattering cell for studying hydrothermal reactions in supercritical water	3
New robotic tools for multimodal non-destructive analysis and characterization of 2D and 3D objects	2
FullProfAPP: a graphical user interface for the streamlined automation of powder diffraction data analysis	2
HRTex: a high-resolution texture data processing tool for monochromatic neutron diffraction based on the pixel projection method	2
Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction	2
lamaGOET: an interface for quantum crystallography	2
Combination of an inject-and-transfer system for serial femtosecond crystallography	2
Optical demonstration of crystallography and reciprocal space using laser diffraction from Au microdisc arrays	2
ProLEED Studio: software for modeling low-energy electron diffraction patterns	2
Texture of NiGe(Sn) on Ge(100) and its evolution with Sn content	2
Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals	2
Hidden and apparent twins in uranyl-oxide minerals agrinierite and rameauite: a demonstration of metric and reticular merohedry	2
Automating ALCHEMI at the nano-scale using software compatible with PC-controlled transmission electron microscopy	2
Multiple scattering and resolution effects in small-angle neutron scattering experiments calculated and corrected by the software package MuScatt	2
Implementation of grain mapping by diffraction contrast tomography on a conventional laboratory tomography setup with various detectors	2
Probabilistic parameter estimation using a Gaussian mixture density network: application to X-ray reflectivity data curve fitting	2
Reciprocal-space mapping calculations of X-ray Laue diffraction in a crystal with thermomigration channels	2
Maximally efficient exchange in thin flow cells using density gradients	2
A spherical harmonics method for processing anisotropic X-ray atomic pair distribution functions	2
In-depth investigations of size and occupancies in cobalt ferrite nanoparticles by joint Rietveld refinements of X-ray and neutron powder diffraction data	2
Growing a thriving international community for small-angle scattering through collaboration. Corrigendum	2
AutoRefl: active learning in neutron reflectometry for fast data acquisition	2
DISEMM: a tool for the investigation of elasto-plastic behaviour on polycrystalline samples using X-ray and neutron diffraction	2
Band-gap assessment from X-ray powder diffraction using artificial intelligence	2
Fast Radon transforms for high-precision EBSD orientation determination using PyEBSDIndex	2
Small-angle neutron scattering from CuCrZr coupons and components	2
In situsmall-angle X-ray scattering investigation of X-ray-induced gold nanoparticle synthesis without stabilizer	2
Rocking-curve imaging of high-quality protein crystals by non-dispersive X-ray optics in the double-crystal configuration	2
Multivariate versus traditional quantitative phase analysis of X-ray powder diffraction and fluorescence data of mixtures showing preferred orientation and microabsorption	2
Laboratory exploration of mineral precipitates from Europa's subsurface ocean	2
Proving the correctness of the algorithm for building a crystallographic space group	2
Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications	2
Structural characteristics of Bi₂O₂CO₃ nanosheets synthesized by nano-pulsed discharges in water	2
Insights into a dual-phase steel microstructure using EBSD and image-processing-based workflow	2
Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method	2
Novel study on the electron density distribution projection maps calculated via the discrete cosine transform	2
Mix-and-extrude: high-viscosity sample injection towards time-resolved protein crystallography	2
Multifitting 2: software for reflectometric, off-specular and grazing-incidence small-angle scattering analysis of multilayer nanofilms	2
Modelling the structural disorder in trigonal-prismatic coordinated transition metal dichalcogenides	2
X-Light: an open-source software written in Python to determine the residual stress by X-ray diffraction	2
The very small angle neutron scattering instrument at the National Institute of Standards and Technology	2
Size-refocusing fitting of small-angle X-ray scattering from polydisperse nanoparticles for shape determination	2
Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data	2
Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults	2
Residual strain orientation in rolled titanium determined with synchrotron X-ray Laue microdiffraction	2