Materials Cloud, a platform for open computational science L Talirz, S Kumbhar, E Passaro, AV Yakutovich, V Granata, F Gargiulo, ... Scientific data 7 (1), 299, 2020 | 271 | 2020 |
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance SP Huber, S Zoupanos, M Uhrin, L Talirz, L Kahle, R Häuselmann, ... Scientific data 7 (1), 300, 2020 | 225 | 2020 |
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows M Uhrin, SP Huber, J Yu, N Marzari, G Pizzi Computational Materials Science 187, 110086, 2021 | 110 | 2021 |
Workflow Engineering in Materials Design within the BATTERY 2030+ Project J Schaarschmidt, J Yuan, T Strunk, I Kondov, SP Huber, G Pizzi, L Kahle, ... Advanced Energy Materials 12 (17), 2102638, 2022 | 34 | 2022 |
Oxygen-stabilized triangular defects in hexagonal boron nitride SP Huber, E Gullikson, RWE van de Kruijs, F Bijkerk, D Prendergast Physical Review B 92 (24), 245310, 2015 | 33 | 2015 |
Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance R Kobayashi, TPM Goumans, NO Carstensen, TM Soini, N Marzari, ... Journal of Chemical Education 98 (10), 3163-3171, 2021 | 24 | 2021 |
Subwavelength single layer absorption resonance antireflection coatings SP Huber, RWE van de Kruijs, AE Yakshin, E Zoethout, KJ Boller, ... Optics express 22 (1), 490-497, 2014 | 24 | 2014 |
Common workflows for computing material properties using different quantum engines SP Huber, E Bosoni, M Bercx, J Bröder, A Degomme, V Dikan, K Eimre, ... npj Computational Materials 7 (1), 136, 2021 | 21 | 2021 |
Workflows Community Summit: Advancing the State-of-the-art of Scientific Workflows Management Systems Research and Development RF da Silva, H Casanova, K Chard, T Coleman, D Laney, D Ahn, S Jha, ... arXiv preprint arXiv:2106.05177, 2021 | 17 | 2021 |
Plasma radiation studies in Magnum-PSI using resistive bolometry GG Van Eden, ML Reinke, S Brons, G Van Der Bijl, B Krijger, R Lavrijsen, ... Nuclear Fusion 58 (10), 106006, 2018 | 16 | 2018 |
Self-healing in B12P2 through Mediated Defect Recombination SP Huber, E Gullikson, CD Frye, JH Edgar, RWE van de Kruijs, F Bijkerk, ... Chemistry of materials 28 (22), 8415-8428, 2016 | 12 | 2016 |
Determining crystal phase purity in c-BP through X-ray absorption spectroscopy SP Huber, VV Medvedev, E Gullikson, B Padavala, JH Edgar, ... Physical chemistry chemical physics 19 (12), 8174-8187, 2017 | 11 | 2017 |
Exploiting the P L2,3 absorption edge for optics: spectroscopic and structural characterization of cubic boron phosphide thin films SP Huber, VV Medvedev, J Meyer-Ilse, E Gullikson, B Padavala, ... Optical materials express 6 (12), 3946-3959, 2016 | 11 | 2016 |
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows E Bosoni, L Beal, M Bercx, P Blaha, S Blügel, J Bröder, M Callsen, ... Nature Reviews Physics 6 (1), 45-58, 2024 | 10 | 2024 |
Detection of defect populations in superhard semiconductor boron subphosphide B 12 P 2 through X-ray absorption spectroscopy SP Huber, E Gullikson, J Meyer-Ilse, CD Frye, JH Edgar, ... Journal of Materials Chemistry A 5 (12), 5737-5749, 2017 | 9 | 2017 |
Engineering optical constants for broadband single layer antireflection coatings SP Huber, RWE van de Kruijs, AE Yakshin, E Zoethout, F Bijkerk Advances in X-Ray/EUV Optics and Components VIII 8848, 258-261, 2013 | 6 | 2013 |
Automated reproducible workflows and data provenance with AiiDA SP Huber Nature Reviews Physics 4 (7), 431-431, 2022 | 5 | 2022 |
Workflows Community Summit: Advancing the State-of-the-art of Scientific Workflows Management Systems Research and Development R Ferreira da Silva, H Casanova, K Chard, T Coleman, D Laney, D Ahn, ... arXiv e-prints, arXiv: 2106.05177, 2021 | 1 | 2021 |
kiwiPy: Robust, high-volume, messaging for big-data and computational science workflows M Uhrin, SP Huber arXiv preprint arXiv:2005.07475, 2020 | 1 | 2020 |
A bridge between trust and control: computational workflows meet automated battery cycling P Kraus, E Bainglass, FF Ramirez, E Svaluto-Ferro, L Ercole, B Kunz, ... Journal of Materials Chemistry A, 2024 | | 2024 |