| 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 | 282 | 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 | 228 | 2020 |
| In silico design of 2D and 3D covalent organic frameworks for methane storage applications R Mercado, RS Fu, AV Yakutovich, L Talirz, M Haranczyk, B Smit Chemistry of Materials 30 (15), 5069-5086, 2018 | 137 | 2018 |
| Building a consistent and reproducible database for adsorption evaluation in covalent–organic frameworks D Ongari, AV Yakutovich, L Talirz, B Smit ACS central science 5 (10), 1663-1675, 2019 | 121 | 2019 |
| On-Surface Synthesis of Antiaromatic and Open-Shell Indeno[2,1-b]fluorene Polymers and Their Lateral Fusion into Porous Ribbons M Di Giovannantonio, K Eimre, AV Yakutovich, Q Chen, S Mishra, JI Urgel, ... Journal of the American Chemical Society 141 (31), 12346-12354, 2019 | 78 | 2019 |
| On-surface synthesis of indenofluorene polymers by oxidative five-membered ring formation M Di Giovannantonio, JI Urgel, U Beser, AV Yakutovich, J Wilhelm, ... Journal of the American Chemical Society 140 (10), 3532-3536, 2018 | 69 | 2018 |
| AiiDAlab–an ecosystem for developing, executing, and sharing scientific workflows AV Yakutovich, K Eimre, O Schütt, L Talirz, CS Adorf, CW Andersen, ... Computational Materials Science 188, 110165, 2021 | 57 | 2021 |
| In silico discovery of covalent organic frameworks for carbon capture KS Deeg, D Damasceno Borges, D Ongari, N Rampal, L Talirz, ... ACS applied materials & interfaces 12 (19), 21559-21568, 2020 | 51 | 2020 |
| 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 | 23 | 2021 |
| Hidden beneath the surface: origin of the observed enantioselective adsorption on PdGa (111) AV Yakutovich, J Hoja, D Passerone, A Tkatchenko, CA Pignedoli Journal of the American Chemical Society 140 (4), 1401-1408, 2018 | 18 | 2018 |
| Near‐Enantiopure Trimerization of 9‐Ethynylphenanthrene on a Chiral Metal Surface S Stolz, AV Yakutovich, J Prinz, T Dienel, CA Pignedoli, H Brune, ... Angewandte Chemie International Edition 59 (41), 18179-18183, 2020 | 13 | 2020 |
| 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 |
| Hydrogen bonded trimesic acid networks on Cu (111) reveal how basic chemical properties are imprinted in HR-AFM images P Zahl, AV Yakutovich, E Ventura-Macías, J Carracedo-Cosme, ... Nanoscale 13 (44), 18473-18482, 2021 | 10 | 2021 |
| Connecting lab experiments with computer experiments: Making" routine" simulations routine KM Jablonka, M Zasso, L Patiny, N Marzari, G Pizzi, B Smit, ... | 4 | 2021 |
| Tailoring Magnetism of Graphene Nanoflakes via Tip-Controlled Dehydrogenation C Zhao, Q Huang, L Valenta, K Eimre, L Yang, AV Yakutovich, W Xu, J Ma, ... Physical review letters 132 (4), 046201, 2024 | 3 | 2024 |
| Advancing Scanning Probe Microscopy Simulations: A Decade of Development in Probe-Particle Models N Oinonen, AV Yakutovich, A Gallardo, M Ondracek, P Hapala, O Krejci arXiv preprint arXiv:2401.14564, 2024 | | 2024 |
| Tailoring magnetism of nanographenes via tip-controlled dehydrogenation C Zhao, Q Huang, L Valenta, K Eimre, L Yang, AV Yakutovich, W Xu, J Ma, ... arXiv preprint arXiv:2308.12036, 2023 | | 2023 |
| NFFA-Europe Pilot-D16. 3-Identification of good practices for data provenance A Yakutovich, G Pizzi, N Marzari, R Aversa, GP Brandino, M Panighel | | 2022 |
| Discovering new materials with the AiiDAlab platform: examples from a combined computational/experimental research laboratory AV Yakutovich, K Eimre, O Schütt, L Talirz, CS Adorf, CW Andersen, ... APS March Meeting Abstracts 2021, M41. 003, 2021 | | 2021 |
| Theoretical characterization of organic molecules on metallic surfaces: adsorption, assembly, chirality AV Yakutovich University of Zurich, 2018 | | 2018 |
