| 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 | 4108 | 2017 |
| A theoretical evaluation of possible transition metal electro-catalysts for N 2 reduction E Skulason, T Bligaard, S Gudmundsdóttir, F Studt, J Rossmeisl, ... Physical Chemistry Chemical Physics 14 (3), 1235-1245, 2012 | 1495 | 2012 |
| Ammonia for hydrogen storage: challenges and opportunities A Klerke, CH Christensen, JK Nørskov, T Vegge Journal of Materials Chemistry 18 (20), 2304-2310, 2008 | 1424 | 2008 |
| Materials for hydrogen-based energy storage–past, recent progress and future outlook M Hirscher, VA Yartys, M Baricco, JB von Colbe, D Blanchard, ... Journal of Alloys and Compounds 827, 153548, 2020 | 818 | 2020 |
| Atomic-scale simulations of the mechanical deformation of nanocrystalline metals J Schiøtz, T Vegge, FD Di Tolla, KW Jacobsen Physical Review B 60 (17), 11971, 1999 | 790 | 1999 |
| Lithium salts for advanced lithium batteries: Li–metal, Li–O 2, and Li–S R Younesi, GM Veith, P Johansson, K Edström, T Vegge Energy & Environmental Science 8 (7), 1905-1922, 2015 | 670 | 2015 |
| Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery JS Hummelshøj, J Blomqvist, S Datta, T Vegge, J Rossmeisl, ... The Journal of chemical physics 132 (7), 2010 | 486 | 2010 |
| Theoretical insight into the trends that guide the electrochemical reduction of carbon dioxide to formic acid JS Yoo, R Christensen, T Vegge, JK Nørskov, F Studt ChemSusChem 9 (4), 358-363, 2016 | 433 | 2016 |
| Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments Y Abghoui, AL Garden, JG Howalt, T Vegge, E Skúlason Acs Catalysis 6 (2), 635-646, 2016 | 409 | 2016 |
| Towards identifying the active sites on RuO 2 (110) in catalyzing oxygen evolution RR Rao, MJ Kolb, NB Halck, AF Pedersen, A Mehta, H You, ... Energy & Environmental Science 10 (12), 2626-2637, 2017 | 386 | 2017 |
| Orientation-Dependent Oxygen Evolution on RuO2 without Lattice Exchange KA Stoerzinger, O Diaz-Morales, M Kolb, RR Rao, R Frydendal, L Qiao, ... ACS Energy Letters 2 (4), 876-881, 2017 | 341 | 2017 |
| Artificial intelligence applied to battery research: hype or reality? T Lombardo, M Duquesnoy, H El-Bouysidy, F Årén, A Gallo-Bueno, ... Chemical reviews 122 (12), 10899-10969, 2021 | 323 | 2021 |
| 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 | 286 | 2022 |
| Reversible ammonia-based and liquid organic hydrogen carriers for high-density hydrogen storage: Recent progress JW Makepeace, T He, C Weidenthaler, TR Jensen, F Chang, T Vegge, ... international journal of hydrogen energy 44 (15), 7746-7767, 2019 | 269 | 2019 |
| Operando identification of site-dependent water oxidation activity on ruthenium dioxide single-crystal surfaces RR Rao, MJ Kolb, L Giordano, AF Pedersen, Y Katayama, J Hwang, ... Nature Catalysis 3 (6), 516-525, 2020 | 268 | 2020 |
| Indirect, reversible high-density hydrogen storage in compact metal ammine salts RZ Sørensen, JS Hummelshøj, A Klerke, JB Reves, T Vegge, JK Nørskov, ... Journal of the American Chemical Society 130 (27), 8660-8668, 2008 | 232 | 2008 |
| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 231 | 2023 |
| Nanoconfined LiBH4 as a Fast Lithium Ion Conductor D Blanchard, A Nale, D Sveinbjörnsson, TM Eggenhuisen, ... Advanced Functional Materials 25 (2), 184-192, 2015 | 225 | 2015 |
| Genetic algorithms for computational materials discovery accelerated by machine learning PC Jennings, S Lysgaard, JS Hummelshøj, T Vegge, T Bligaard NPJ Computational Materials 5 (1), 46, 2019 | 222 | 2019 |
| Locating the rate-limiting step for the interaction of hydrogen with using density-functional theory calculations and rate theory T Vegge Physical Review B—Condensed Matter and Materials Physics 70 (3), 035412, 2004 | 211 | 2004 |
Heine A. HansenTechnical University of DenmarkVerified email at dtu.dk
