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
4075 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
2506 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
2333 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
2128 1998 Softening of nanocrystalline metals at very small grain sizes J Schiøtz, FD Di Tolla, KW Jacobsen
Nature 391 (6667), 561-563, 1998
2104 1998 A maximum in the strength of nanocrystalline copper J Schiøtz, KW Jacobsen
Science 301 (5638), 1357-1359, 2003
1709 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
1582 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
1535 2012 Classical and quantum dynamics in condensed phase simulations H Jónsson, G Mills, KW Jacobsen, BJ Berne, G Ciccotti, DF Coker
World scientific, 1998
1514 1998 Phonon-limited mobility in K Kaasbjerg, KS Thygesen, KW Jacobsen
Physical Review B—Condensed Matter and Materials Physics 85 (11), 115317, 2012
1489 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
1014 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
685 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 