Publications
2022
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Automated reproducible workflows and data provenance with AiiDA
Nature Reviews Physics (2022) 10.1038/s42254-022-00463-1 Download bibtex
2021
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Common workflows for computing material properties using different quantum engines
npj Computational Materials 7 (2021) 10.1038/s41524-021-00594-6 Download bibtex -
Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance
Journal of Chemical Education (2021) 10.1021/acs.jchemed.1c00655 Download bibtex -
Workflow Engineering in Materials Design within the BATTERY 2030 $\mathplus$ Project
Advanced Energy Materials 2102638 (2021) 10.1002/aenm.202102638 Download bibtex -
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
Computational Materials Science 187 110086 (2021) 10.1016/j.commatsci.2020.110086 Download bibtex
2020
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AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Scientific Data 7 (2020) 10.1038/s41597-020-00638-4 Download bibtex -
Materials Cloud, a platform for open computational science
Scientific Data 7 (2020) 10.1038/s41597-020-00637-5 Download bibtex -
kiwiPy: Robust, high-volume, messaging for big-data and computational science workflows
Journal of Open Source Software 5 2351 (2020) 10.21105/joss.02351 Download bibtex
2018
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Plasma radiation studies in Magnum-PSI using resistive bolometry
Nuclear Fusion 58 106006 (2018) 10.1088/1741-4326/aad0a9 Download bibtex
2017
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Detection of defect populations in superhard semiconductor boron subphosphide B12P2 through X-ray absorption spectroscopy
Journal of Materials Chemistry A 5 5737--5749 (2017) 10.1039/c6ta10935g Download bibtex -
Determining crystal phase purity in c-BP through X-ray absorption spectroscopy
Physical Chemistry Chemical Physics 19 8174--8187 (2017) 10.1039/c6cp06967c Download bibtex
2016
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Self-healing in B12P2 through Mediated Defect Recombination
Chemistry of Materials 28 8415--8428 (2016) 10.1021/acs.chemmater.6b04075 Download bibtex -
Exploiting the P L_2,3 absorption edge for optics: spectroscopic and structural characterization of cubic boron phosphide thin films
Optical Materials Express 6 3946 (2016) 10.1364/ome.6.003946 Download bibtex -
Illuminating the structure of borides through x-ray absorption spectroscopy
University Library/University of Twente (2016) 10.3990/1.9789036541824 Download bibtex
2015
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Oxygen-stabilized triangular defects in hexagonal boron nitride
Physical Review B 92 (2015) 10.1103/physrevb.92.245310 Download bibtex
2014
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Subwavelength single layer absorption resonance antireflection coatings
Optics Express 22 490 (2014) 10.1364/oe.22.000490 Download bibtex