| 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 | 4008 | 2017 |
| Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method J Enkovaara, C Rostgaard, JJ Mortensen, J Chen, M Dułak, L Ferrighi, ... Journal of physics: Condensed matter 22 (25), 253202, 2010 | 2479 | 2010 |
| Phonon-limited mobility in -type single-layer MoS from first principles K Kaasbjerg, KS Thygesen, KW Jacobsen Physical Review B—Condensed Matter and Materials Physics 85 (11), 115317, 2012 | 1479 | 2012 |
| Computational 2D materials database: electronic structure of transition-metal dichalcogenides and oxides FA Rasmussen, KS Thygesen The Journal of Physical Chemistry C 119 (23), 13169-13183, 2015 | 1148 | 2015 |
| The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals S Haastrup, M Strange, M Pandey, T Deilmann, PS Schmidt, NF Hinsche, ... 2D Materials 5 (4), 042002, 2018 | 980 | 2018 |
| Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries V Viswanathan, KS Thygesen, JS Hummelshøj, JK Nørskov, ... The Journal of chemical physics 135 (21), 2011 | 639 | 2011 |
| Observation of quantum interference in molecular charge transport CM Guédon, H Valkenier, T Markussen, KS Thygesen, JC Hummelen, ... Nature nanotechnology 7 (5), 305-309, 2012 | 588 | 2012 |
| Graphene on metals: A van der Waals density functional study M Vanin, JJ Mortensen, AK Kelkkanen, JM Garcia-Lastra, KS Thygesen, ... Physical Review B—Condensed Matter and Materials Physics 81 (8), 081408, 2010 | 571 | 2010 |
| 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 | 506 | 2012 |
| 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 |
| Localized atomic basis set in the projector augmented wave method AH Larsen, M Vanin, JJ Mortensen, KS Thygesen, KW Jacobsen Physical Review B—Condensed Matter and Materials Physics 80 (19), 195112, 2009 | 429 | 2009 |
| The relation between structure and quantum interference in single molecule junctions T Markussen, R Stadler, KS Thygesen Nano letters 10 (10), 4260-4265, 2010 | 379 | 2010 |
| Recent progress of the computational 2D materials database (C2DB) MN Gjerding, A Taghizadeh, A Rasmussen, S Ali, F Bertoldo, T Deilmann, ... 2D Materials 8 (4), 044002, 2021 | 372 | 2021 |
| Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene V Tripkovic, M Vanin, M Karamad, ME Björketun, KW Jacobsen, ... The Journal of Physical Chemistry C 117 (18), 9187-9195, 2013 | 325 | 2013 |
| Excitons in van der Waals heterostructures: The important role of dielectric screening S Latini, T Olsen, KS Thygesen Physical Review B 92 (24), 245123, 2015 | 324 | 2015 |
| Fully self-consistent GW calculations for molecules C Rostgaard, KW Jacobsen, KS Thygesen Physical Review B—Condensed Matter and Materials Physics 81 (8), 085103, 2010 | 323 | 2010 |
| Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS from first principles K Kaasbjerg, KS Thygesen, AP Jauho Physical Review B—Condensed Matter and Materials Physics 87 (23), 235312, 2013 | 322 | 2013 |
| How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS F Hüser, T Olsen, KS Thygesen Physical Review B—Condensed Matter and Materials Physics 88 (24), 245309, 2013 | 313 | 2013 |
| 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 | 313 | 2012 |
| Bandgap calculations and trends of organometal halide perovskites IE Castelli, JM García-Lastra, KS Thygesen, KW Jacobsen APL Materials 2 (8), 2014 | 306 | 2014 |
