| The atomic simulation environment—a Python library for working with atoms AH Larsen, JJ Mortensen, J Blomqvist, IE Castelli, R Christensen, ... Journal of Physics: Condensed Matter 29 (27), 273002, 2017 | 3843 | 2017 |
| Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds N Mounet, M Gibertini, P Schwaller, D Campi, A Merkys, A Marrazzo, ... Nature nanotechnology 13 (3), 246-252, 2018 | 1746 | 2018 |
| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1362 | 2016 |
| High-entropy alloys as a discovery platform for electrocatalysis TAA Batchelor, JK Pedersen, SH Winther, IE Castelli, KW Jacobsen, ... Joule 3 (3), 834-845, 2019 | 641 | 2019 |
| Precision and efficiency in solid-state pseudopotential calculations G Prandini*, A Marrazzo*, IE Castelli*, N Mounet, N Marzari, ... npj Computational Materials 4, 72, 2018 | 595 | 2018 |
| Computational screening of perovskite metal oxides for optimal solar light capture IE Castelli, T Olsen, S Datta, DD Landis, S Dahl, KS Thygesen, ... Energy & Environmental Science 5 (2), 5814-5819, 2012 | 503 | 2012 |
| Oxygen Evolution Reaction on La1–xSrxCoO3 Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical … X Cheng, E Fabbri, M Nachtegaal, IE Castelli, M El Kazzi, R Haumont, ... Chemistry of Materials 27 (22), 7662-7672, 2015 | 315 | 2015 |
| New cubic perovskites for one-and two-photon water splitting using the computational materials repository IE Castelli, DD Landis, KS Thygesen, S Dahl, I Chorkendorff, TF Jaramillo, ... Energy & Environmental Science 5 (10), 9034-9043, 2012 | 311 | 2012 |
| Functional role of Fe-doping in Co-based perovskite oxide catalysts for oxygen evolution reaction BJ Kim, E Fabbri, DF Abbott, X Cheng, AH Clark, M Nachtegaal, M Borlaf, ... Journal of the American Chemical Society 141 (13), 5231-5240, 2019 | 296 | 2019 |
| Bandgap calculations and trends of organometal halide perovskites IE Castelli, JM García-Lastra, KS Thygesen, KW Jacobsen APL Materials 2 (8), 2014 | 295 | 2014 |
| Rechargeable batteries of the future—the state of the art from a BATTERY 2030+ perspective M Fichtner, K Edström, E Ayerbe, M Berecibar, A Bhowmik, IE Castelli, ... Advanced Energy Materials 12 (17), 2102904, 2022 | 247 | 2022 |
| Highly active and stable iridium pyrochlores for oxygen evolution reaction D Lebedev, M Povia, K Waltar, PM Abdala, IE Castelli, E Fabbri, ... Chemistry of Materials 29 (12), 5182-5191, 2017 | 203 | 2017 |
| Electrocatalytic transformation of HF impurity to H2 and LiF in lithium-ion batteries D Strmcnik, IE Castelli, JG Connell, D Haering, M Zorko, P Martins, ... Nature Catalysis, 1, 2018 | 176 | 2018 |
| New light‐harvesting materials using accurate and efficient bandgap calculations IE Castelli, F Hüser, M Pandey, H Li, KS Thygesen, B Seger, A Jain, ... Advanced Energy Materials 5 (2), 1400915, 2015 | 170 | 2015 |
| 2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs B Seger, IE Castelli, PCK Vesborg, KW Jacobsen, O Hansen, ... Energy & Environmental Science 7 (8), 2397-2413, 2014 | 168 | 2014 |
| Unraveling thermodynamics, stability, and oxygen evolution activity of strontium ruthenium perovskite oxide BJ Kim, DF Abbott, X Cheng, E Fabbri, M Nachtegaal, F Bozza, IE Castelli, ... Acs Catalysis 7 (5), 3245-3256, 2017 | 140 | 2017 |
| A roadmap for transforming research to invent the batteries of the future designed within the european large scale research initiative battery 2030+ J Amici, P Asinari, E Ayerbe, P Barboux, P Bayle‐Guillemaud, RJ Behm, ... Advanced energy materials 12 (17), 2102785, 2022 | 132 | 2022 |
| Oxygen evolution reaction on perovskites: A multieffect descriptor study combining experimental and theoretical methods X Cheng, E Fabbri, Y Yamashita, IE Castelli, B Kim, M Uchida, R Haumont, ... Acs Catalysis 8 (10), 9567-9578, 2018 | 124 | 2018 |
| Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network WA Saidi, W Shadid, IE Castelli npj Computational Materials 6 (1), 36, 2020 | 117 | 2020 |
| A perspective on inverse design of battery interphases using multi-scale modelling, experiments and generative deep learning A Bhowmik, IE Castelli, JM Garcia-Lastra, PB Jørgensen, O Winther, ... Energy Storage Materials 21, 446-456, 2019 | 112 | 2019 |
