| 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 | 4097 | 2017 |
| Electronic structure calculations with GPAW: a real-space implementation of the projectoraugmented-wave method J Enkovaara, C Rostgaard, JJ Mortensen, J Chen, M Dułak, L Ferrighi, ... Journal of physics: Condensed matter 22 (25), 253202, 2010 | 2513 | 2010 |
| Real-space grid implementation of the projector augmented wave method JJ Mortensen, LB Hansen, KW Jacobsen Physical Review B—Condensed Matter and Materials Physics 71 (3), 035109, 2005 | 2340 | 2005 |
| Nudged elastic band method for finding minimum energy paths of transitions H Jónsson, G Mills, KW Jacobsen Classical and quantum dynamics in condensed phase simulations, 385-404, 1998 | 2139 | 1998 |
| Softening of nanocrystalline metals at very small grain sizes J Schiøtz, FD Di Tolla, KW Jacobsen Nature 391 (6667), 561-563, 1998 | 2105 | 1998 |
| A maximum in the strength of nanocrystalline copper J Schiøtz, KW Jacobsen Science 301 (5638), 1357-1359, 2003 | 1711 | 2003 |
| An object-oriented scripting interface to a legacy electronic structure code SR Bahn, KW Jacobsen Computing in Science & Engineering 4 (3), 56-66, 2002 | 1583 | 2002 |
| Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation J Wellendorff, KT Lundgaard, A Møgelhøj, V Petzold, DD Landis, ... Physical Review B—Condensed Matter and Materials Physics 85 (23), 235149, 2012 | 1540 | 2012 |
| Classical and quantum dynamics in condensed phase simulations H Jónsson, G Mills, KW Jacobsen, BJ Berne, G Ciccotti, DF Coker World scientific, 1998 | 1516 | 1998 |
| 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 | 1490 | 2012 |
| Interatomic interactions in the effective-medium theory KW Jacobsen, JK Norskov, MJ Puska Physical Review B 35 (14), 7423, 1987 | 1104 | 1987 |
| 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 | 1021 | 2018 |
| 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 |
| One-dimensional metallic edge states in MoS 2 MV Bollinger, JV Lauritsen, KW Jacobsen, JK Nørskov, S Helveg, ... Physical review letters 87 (19), 196803, 2001 | 715 | 2001 |
| 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 | 688 | 2019 |
| 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 |
| Quantized conductance in an atom-sized point contact L Olesen, E Lægsgaard, I Stensgaard, F Besenbacher, J Schio, P Stoltze, ... Physical Review Letters 72 (14), 2251, 1994 | 565 | 1994 |
| Mechanical properties and formation mechanisms of a wire of single gold atoms G Rubio-Bollinger, SR Bahn, N Agraït, KW Jacobsen, S Vieira Physical Review Letters 87 (2), 026101, 2001 | 562 | 2001 |
| 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 | 519 | 2012 |
| Phase diagrams for surface alloys A Christensen, AV Ruban, P Stoltze, KW Jacobsen, HL Skriver, ... Physical Review B 56 (10), 5822, 1997 | 508 | 1997 |
