| 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 | 2232 | 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 | 1042 | 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 | 951 | 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 | 730 | 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 | 509 | 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), 071101, 2010 | 437 | 2010 |
| 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 | 426 | 2020 |
| 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 | 296 | 2016 |
| 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 | 284 | 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 | 240 | 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 | 214 | 2017 |
| Locating the rate-limiting step for the interaction of hydrogen with Mg (0001) using density-functional theory calculations and rate theory T Vegge Physical Review B 70 (3), 035412, 2004 | 199 | 2004 |
| 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 | 192 | 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 | 183 | 2015 |
| Structural Stability of Complex Hydrides: L i B H 4 Revisited Z Łodziana, T Vegge Physical review letters 93 (14), 145501, 2004 | 180 | 2004 |
| Dehydrogenation kinetics of pure and nickel-doped magnesium hydride investigated by in situ time-resolved powder X-ray diffraction TR Jensen, A Andreasen, T Vegge, JW Andreasen, K Ståhl, AS Pedersen, ... International Journal of Hydrogen Energy 31 (14), 2052-2062, 2006 | 179 | 2006 |
| DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries JM Garcia-Lastra, JSG Myrdal, R Christensen, KS Thygesen, T Vegge The Journal of Physical Chemistry C 117 (11), 5568-5577, 2013 | 169 | 2013 |
| Dehydrogenation kinetics of as-received and ball-milled LiAlH4 A Andreasen, T Vegge, AS Pedersen Journal of Solid State Chemistry 178 (12), 3672-3678, 2005 | 152 | 2005 |
| 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 | 151 | 2013 |
| Identifying systematic DFT errors in catalytic reactions R Christensen, HA Hansen, T Vegge Catalysis Science & Technology 5 (11), 4946-4949, 2015 | 150 | 2015 |
Heine A. HansenTechnical University of DenmarkVerified email at dtu.dk
