Karsten Wedel Jacobsen
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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
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
Real-space grid implementation of the projector augmented wave method
JJ Mortensen, LB Hansen, KW Jacobsen
Physical review B 71 (3), 035109, 2005
Softening of nanocrystalline metals at very small grain sizes
J Schiøtz, FD Di Tolla, KW Jacobsen
Nature 391 (6667), 561-563, 1998
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
A maximum in the strength of nanocrystalline copper
J Schiøtz, KW Jacobsen
Science 301 (5638), 1357-1359, 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
Classical and quantum dynamics in condensed phase simulations
H Jónsson, G Mills, KW Jacobsen, BJ Berne, G Ciccotti, DF Coker
World Scientific, 1998
Phonon-limited mobility in n-type single-layer MoS 2 from first principles
K Kaasbjerg, KS Thygesen, KW Jacobsen
Physical Review B 85 (11), 115317, 2012
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 85 (23), 235149, 2012
Interatomic interactions in the effective-medium theory
KW Jacobsen, JK Norskov, MJ Puska
Physical Review B 35 (14), 7423, 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
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
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
Graphene on metals: A van der Waals density functional study
M Vanin, JJ Mortensen, AK Kelkkanen, JM Garcia-Lastra, KS Thygesen, ...
Physical Review B 81 (8), 081408, 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
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
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
Phase diagrams for surface alloys
A Christensen, AV Ruban, P Stoltze, KW Jacobsen, HL Skriver, ...
Physical Review B 56 (10), 5822, 1997
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
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