OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Applied Crystallography is 3. 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 2021-04-01 to 2025-04-01.)

Article	Citations
hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS	2892
Bias caused by a popular weighting scheme	192
Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering	109
A new technical solution to the problem of increasing the resolution of X-ray diffraction methods	101
Method of precise optical crystal alignment by tilting the diamond anvil cell	94
ASUGNN: an asymmetric-unit-based graph neural network for crystal property prediction	86
Model2SAS: software for small-angle scattering data calculation from custom shapes	78
X-Ray Calc 3: improved software for simulation and inverse problem solving for X-ray reflectivity	45
Significance of diffraction peak shapes in determining crystallite size distribution: a peak shape analysis procedure for pseudo-Voigt profiles and its application	44
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	40
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples	38
Determination of the specific surface of a granular porous material by the USAXS–SAXS intensity of a loosely packed powder sample	37
Automated matching of two-time X-ray photon correlation maps from phase-separating proteins with Cahn–Hilliard-type simulations using auto-encoder networks	35
MuMag2022: a software tool for analyzing magnetic field dependent unpolarized small-angle neutron scattering data of bulk ferromagnets	34
Temperature dependence in Bragg edge neutron transmission measurements	31
Radial spin echo small-angle neutron scattering method: concept and performance	25
Site dependence of the magnetocaloric effect in Mn_5−xFe_xSi₃	25
Stochastic atomic modeling and optimization with fullrmc	24
Magnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: atomistic simulations	24
Three-dimensional model of a split-crystal X-ray and neutron interferometer	24
Stabilizing ferroelectricity in alkaline-earth-metal-based perovskites (ABO₃) via A- (Ca²⁺/Sr²⁺/Ba²⁺) and B-site (Ti⁴⁺) cati	22
Pressure cells for in situ neutron total scattering: time and real-space resolution during deuterium absorption	21
Automatic bad-pixel mask maker for X-ray pixel detectors with application to serial crystallography	21
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.	20
Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry	18

Study of GaN coalescence by dark-field X-ray microscopy at the nanoscale	17
Time-of-flight spin-echo small-angle neutron scattering applied to biological cell nuclei	17
X-ray scattering study of GaN nanowires grown on Ti/Al₂O₃ by molecular beam epitaxy	17
An electropneumatic cleaning device for piezo-actuator-driven picolitre-droplet dispensers	16
The dependence of X-ray elastic constants with respect to the penetration depth	16
Form factor of helical structures and twisted fibres	16
Remote laboratory training for high school students: grocery store based hands-on project in protein crystallography	16
Retrieving the size distribution of SBA-15 mesopores from small-angle X-ray scattering data using a Monte Carlo method	16
Development and performance evaluation of a multi-layer boron-lined detector for the CPHS-SANS instrument	15
Shock-wave-induced variation in structural, optical and third-order nonlinear properties of an L-ascorbic acid single crystal	15
Comment on the article Symmetry and chirality in crystals	14
Operando structural investigations of thermoelectric materials	14
Robust surface structure analysis with reliable uncertainty estimation using the exchange Monte Carlo method. Corrigendum	14
Illustrated formalisms for total scattering data: a guide for new practitioners. Corrigendum and addendum	14
Equilibration of precipitants in a counter-diffusion apparatus for protein crystallization	14
A simple gas introduction system for cryogenic powder X-ray diffraction	14
N₂–O₂ icing in single-crystal in-house X-ray diffraction experiments using an open-flow helium cryostat	13
Estimation and fingerprinting of the size distribution of non-interacting spherical particles from small-angle scattering data	13
Evolution of laser-induced strain in a Ge crystal for the [111] and [100] directions probed by time-resolved X-ray diffraction	13
Determining lattice parameters from two electron diffraction patterns	13
Neutron diffraction investigation of copper tellurite glasses with high real-space resolution	13
propSym: a tool to establish relationships between property constants for material property tensors of any order	13
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
WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies	12
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector. Erratum	12
GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering	12
Design of a three-detector system on LUOSHU: a small-angle neutron scattering instrument at China Mianyang Research Reactor	12
Non-ambient X-ray and neutron diffraction of novel relaxor ferroelectricxBi₂(Zn_2/3,Nb_1/3)O₃–(1 –x)BaTiO₃	12
Bragg coherent diffraction imaging of single 20 nm Pt particles at the ID01-EBS beamline of ESRF	11
Preparation of pyrite concentrate powder from the Thackaringa mine for quantitative phase analysis using X-ray diffraction	11
Niggli reduction and Bravais lattice determination	11
Generating random unit cells	11
CX-ASAP: a high-throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions	11
A note on the Hendrickson–Lattman phase probability distribution and its equivalence to the generalized von Mises distribution	11
Design and performance of the high-resolution stress and texture neutron diffractometer HETU	10
PYXIS: an integrated software package for synchrotron micro/nanodiffraction data analysis	10
Determination of physically based pseudo-Voigt powder diffraction profile terms from the fundamental parameters approach	10
EDP2PDF: a computer program for extracting a pair distribution function from an electron diffraction pattern for the structural analysis of materials	10
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	10
Simulation of neutron dark-field data for grating-based interferometers	10
Optimizing surfactant removal from a soft-templated ordered mesoporous carbon precursor: an in situ SAXS study	10
Energy-dispersive Laue diffraction analysis of the influence of statherin and histatin on the crystallographic texture during human dental enamel demineralization	10
Dislocation contrast on X-ray topographs under weak diffraction conditions	10
FAIR and scalable management of small-angle X-ray scattering data	9
IndiumKα radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation	9
Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity	9
Remote and automated high-throughput powder diffraction measurements enabled by a robotic sample changer at SSRL beamline 2-1	9
Animations, videos and 3D models for teaching space-group symmetry	8
Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III	8
Specimen-displacement correction for powder X-ray diffraction in Debye–Scherrer geometry with a flat area detector	8

Neural network analysis of neutron and X-ray reflectivity data incorporating prior knowledge	8
INSIGHT: in situ heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data	8
Multilevel atomic structural model for interstratified opal materials	8
Patching-based deep-learning model for the inpainting of Bragg coherent diffraction patterns affected by detector gaps	8
Reconstructing the reflectivity of liquid surfaces from grazing incidence X-ray off-specular scattering data	8
A simple protocol for determining the zone axis direction from selected-area electron diffraction spot patterns of cubic materials	8
iRing: a program for two-dimensional powder diffraction image integration with automatic calibration	8
From solution to structure: empowering inclusive cryo-EM with a pre-characterization pipeline for biological samples	8
Quantitative selection of sample structures in small-angle scattering using Bayesian methods	7
Analyses of hierarchical structures in vulcanized SBR rubber by using contrast-variation USANS and SANS	7
A combined approach to characterize ligand-induced solid–solid phase transitions in biomacromolecular crystals	7
Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in Olex2	7
PyFaults: a Python tool for stacking fault screening	7
Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing	7
Accessing self-diffusion on nanosecond time and nanometre length scales with minute kinetic resolution	7
What has scripting ever done for us? The CSD Python application programming interface (API)	7
Bubble-induced fast crystal growth of indomethacin polymorphs in a supercooled liquid	7
The effect of data quality and model parameters on the quantitative phase analysis of X-ray diffraction data by the Rietveld method	7
Duality of spaces and the origin of integral reflection conditions	7
Determination of α lamellae orientation in a β-Ti alloy using electron backscatter diffraction	7
Towards dynamically configured databases for CIFs: the new modulated structures open database at the Bilbao Crystallographic Server	7
A study of stress, composition and grain interaction gradients in energy-dispersive X-ray stress analysis on materials with cubic symmetry	7
FLEXRGUI: a graphical user interface for multi-conformer modeling of proteins	7
Graphical reduction and analysis small-angle neutron scattering program: GRASP	7
Optimizing crucible geometry to improve the quality of AlN crystals by the physical vapor transport method	7
Determination of the degree of crystallinity of polyphenylene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method. Corrigendum	7
Efficient data reduction for time-of-flight neutron scattering experiments on single crystals	7
A high-temperature high-pressure small-angle neutron scattering cell for studying hydrothermal reactions in supercritical water	6
FlɛX: a computer vision program to evaluate strain in flexible crystals	6
Wetting of alginate aerogels, from mesoporous solids to hydrogels: a small-angle scattering analysis	6
X-ray tensor tomography for small-grained polycrystals with strong texture	6
Free tools for crystallographic symmetry handling and visualization	6
X-ray powder diffraction in education. Part I. Bragg peak profiles	6
Optimal st-PMMA/C₆₀ helical inclusion complexes via tunable energy landscapes for the application of an Ag SERS-active substrate	6
X-ray standing wave characterization of the strong metal–support interaction in Co/TiO_x model catalysts	6
iQual: a new computer program for qualitative phase analysis with efficient search–match capability	6
Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO₂-bronze nanocrystals in Li-ion battery electrodes	6
In situ study of the preoxidation of polyacrylonitrile fibers	6
Escape our Lab: creating an escape room game in the field of materials science and crystallography	6
SEB: a computational tool for symbolic derivation of the small-angle scattering from complex composite structures	6
Neural network analysis of neutron and X-ray reflectivity data: automated analysis using mlreflect, experimental errors and feature engineering	6
Denoising an X-ray image by exploring the power of its physical symmetry	6
Rietveld refinement and NMR crystallographic investigations of multicomponent crystals containing alkali metal chlorides and urea	6
Dehydroxylation and structural transition in α-GaOOH investigated by in situ X-ray diffraction	6
A simple and robust high-pressure cell for transmission X-ray investigation	6
Chemical units of binary solid-solution alloys directly derived from short-range-order parameters	6
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes	6
ReciPro: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools	6
From geology to biology: an interdisciplinary course in crystal growth	6
Benchmarking deep learning for automated peak detection on GIWAXS data	6
Visualizing the fibre texture of satin spar using laboratory 2D X-ray diffraction	6
Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications	5
Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator	5
Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation	5
X-Light: an open-source software written in Python to determine the residual stress by X-ray diffraction	5
HRTex: a high-resolution texture data processing tool for monochromatic neutron diffraction based on the pixel projection method	5
Crystal structure and elastic and phonon properties of realgar versus pressure	5
Reciprocal-space mapping calculations of X-ray Laue diffraction in a crystal with thermomigration channels	5
Design and fabrication of 3D-printed in situ crystallization plates for probing microcrystals in an external electric field	5
Program VUE: analysing distributions of cryo-EM projections using uniform spherical grids	5
In situsmall-angle X-ray scattering investigation of X-ray-induced gold nanoparticle synthesis without stabilizer	5
Insights into a dual-phase steel microstructure using EBSD and image-processing-based workflow	5
Energy storage properties influenced by relaxor ferroelectric properties dependent on the growth direction of epitaxial Bi₂SiO₅ thin films	5
TORO Indexer: a PyTorch-based indexing algorithm for kilohertz serial crystallography	5
Studying novel high-pressure phases in laser-shock-affected silicon using poly: an algorithm for spot-wise phase identification	5
A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument	5
Alignment facility and software for single-crystal time-of-flight neutron spectroscopy	5
DISEMM: a tool for the investigation of elasto-plastic behaviour on polycrystalline samples using X-ray and neutron diffraction	5
Application of laboratory micro X-ray fluorescence devices for X-ray topography	5
Accurate space-group prediction from composition	5
The very small angle neutron scattering instrument at the National Institute of Standards and Technology	4
Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data	4
Hidden and apparent twins in uranyl-oxide minerals agrinierite and rameauite: a demonstration of metric and reticular merohedry	4
Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method	4
Modelling the structural disorder in trigonal-prismatic coordinated transition metal dichalcogenides	4
Determining the maximum information gain and optimizing experimental design in neutron reflectometry using the Fisher information	4
Stable sample delivery in a viscous medium via a polyimide-based single-channel microfluidic chip for serial crystallography	4
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.	4
Combination of an inject-and-transfer system for serial femtosecond crystallography	4
Multifitting 2: software for reflectometric, off-specular and grazing-incidence small-angle scattering analysis of multilayer nanofilms	4

Band-gap assessment from X-ray powder diffraction using artificial intelligence	4
Small-angle neutron scattering from CuCrZr coupons and components	4
Probabilistic parameter estimation using a Gaussian mixture density network: application to X-ray reflectivity data curve fitting	4
In-depth investigations of size and occupancies in cobalt ferrite nanoparticles by joint Rietveld refinements of X-ray and neutron powder diffraction data	4
Laboratory exploration of mineral precipitates from Europa's subsurface ocean	4
Implementation of grain mapping by diffraction contrast tomography on a conventional laboratory tomography setup with various detectors	4
Aerosol-based ligand soaking of reservoir-free protein crystals	4
Fast Radon transforms for high-precision EBSD orientation determination using PyEBSDIndex	4
Multivariate versus traditional quantitative phase analysis of X-ray powder diffraction and fluorescence data of mixtures showing preferred orientation and microabsorption	4
Mix-and-extrude: high-viscosity sample injection towards time-resolved protein crystallography	4
Proving the correctness of the algorithm for building a crystallographic space group	4
Residual strain orientation in rolled titanium determined with synchrotron X-ray Laue microdiffraction	4
Rocking-curve imaging of high-quality protein crystals by non-dispersive X-ray optics in the double-crystal configuration	4
Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals	4
Novel study on the electron density distribution projection maps calculated via the discrete cosine transform	4
Texture of NiGe(Sn) on Ge(100) and its evolution with Sn content	4
A polarization-switch effect of silicon crystals under multiple-beam diffraction geometry	4
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	4
Growing a thriving international community for small-angle scattering through collaboration. Corrigendum	4
A spherical harmonics method for processing anisotropic X-ray atomic pair distribution functions	4
AutoRefl: active learning in neutron reflectometry for fast data acquisition	4
Optical demonstration of crystallography and reciprocal space using laser diffraction from Au microdisc arrays	4
Phase retrieval based on a total-variation-regularized Poisson model for X-ray ptychographic imaging of low-contrast objects	3
Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model	3
Structural characteristics of Bi₂O₂CO₃ nanosheets synthesized by nano-pulsed discharges in water	3
Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults	3
X-ray methods for strain energy evaluation of dislocated crystals	3
Laboratory time-resolved X-ray diffractometry for in situ studies of crystalline materials under uniaxial compression and vibration	3
Twinning and homoepitaxy cooperation in the already rich growth morphology of CaCO₃ polymorphs. I. Aragonite	3
Ekkehart Tillmanns (1941–2020)	3
Absolute scattering length density profile of liposome bilayers obtained by SAXS combined with GIXOS: a tool to determine model biomembrane structure	3
Carles Miravitlles (1942–2023)	3
High-resolution 3D X-ray diffraction microscopy: 3D mapping of deformed metal microstructures	3
Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation	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
A reverse Monte Carlo algorithm to simulate two-dimensional small-angle scattering intensities	3
Particle-size polydispersity analysis based on the unified exponential/power-law approach to small-angle scattering	3
Residual stress depth profiling based on a triaxial stress model: the principal stress gradients in magnetron-sputtered molybdenum films	3
SUBGROUPS: a computer tool at the Bilbao Crystallographic Server for the study of pseudo-symmetric or distorted structures	3
Maximally efficient exchange in thin flow cells using density gradients	3
Experimental setup for high-resolution characterization of crystal optics for coherent X-ray beam applications	3
Optimized signal deduction procedure for the MIEZE spectroscopy technique	3
Fast nanoscale imaging of strain in a multi-segment heterostructured nanowire with 2D Bragg ptychography	3
Multielectrode electrochemical cell for in situ structural characterization of amorphous thin-film catalysts using high-energy X-ray scattering	3
Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan	3
The multi-slit very small angle neutron scattering instrument at the China Spallation Neutron Source	3
Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties	3
HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale	3
ThePixel Anomaly Detection Tool: a user-friendly GUI for classifying detector frames using machine-learning approaches	3
Dislocation arrangements in 4H-SiC and their influence on the local crystal lattice properties	3
Bragg coherent diffraction imaging with the CITIUS charge-integrating detector	3
New robotic tools for multimodal non-destructive analysis and characterization of 2D and 3D objects	3
FullProfAPP: a graphical user interface for the streamlined automation of powder diffraction data analysis	3
lamaGOET: an interface for quantum crystallography	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
X-ray rocking curve imaging on large arrays of extremely tall SiGe microcrystals epitaxial on Si	3
A simple solution to the Rietveld refinement recipe problem	3
CrysFieldExplorer: rapid optimization of the crystal field Hamiltonian	3
Response to the comment on the article Symmetry and chirality in crystals	3
Electron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part II. Application to microstructural analysis	3
Depth-resolved Laue microdiffraction with coded apertures	3
101 contact twins in gypsum experimentally obtained from calcium carbonate enriched solutions: mineralogical implications for natural gypsum deposits	3