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
4032 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
1467 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
1397 2008 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
791 1999 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
790 2020 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
662 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
481 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
429 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
406 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
380 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
333 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
308 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
276 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
266 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
257 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
231 2008 Nanoconfined LiBH4 as a Fast Lithium Ion Conductor D Blanchard, A Nale, D Sveinbjörnsson, TM Eggenhuisen, ...
Advanced Functional Materials 25 (2), 184-192, 2015
223 2015 Locating the rate-limiting step for the interaction of hydrogen with T Vegge
Physical Review B—Condensed Matter and Materials Physics 70 (3), 035412, 2004
212 2004 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
211 2019 DFT based study of transition metal nano-clusters for electrochemical NH 3 production JG Howalt, T Bligaard, J Rossmeisl, T Vegge
Physical Chemistry Chemical Physics 15 (20), 7785-7795, 2013
195 2013 
Heine A. HansenTechnical University of DenmarkZweryfikowany adres z dtu.dk
