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Karsten Wedel Jacobsen
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Year
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
34592017
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
23472010
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
22042005
Softening of nanocrystalline metals at very small grain sizes
J Schiøtz, FD Di Tolla, KW Jacobsen
Nature 391 (6667), 561-563, 1998
20371998
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
20091998
A maximum in the strength of nanocrystalline copper
J Schiøtz, KW Jacobsen
Science 301 (5638), 1357-1359, 2003
16462003
An object-oriented scripting interface to a legacy electronic structure code
SR Bahn, KW Jacobsen
Computing in Science & Engineering 4 (3), 56-66, 2002
15342002
Classical and quantum dynamics in condensed phase simulations
H Jónsson, G Mills, KW Jacobsen, BJ Berne, G Ciccotti, DF Coker
World Scientific, 1998
14701998
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
14272012
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
14252012
Interatomic interactions in the effective-medium theory
KW Jacobsen, JK Norskov, MJ Puska
Physical Review B 35 (14), 7423, 1987
10691987
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
8632018
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
7811999
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
6972001
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
5661994
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
5582019
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
5562010
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
5542001
Phase diagrams for surface alloys
A Christensen, AV Ruban, P Stoltze, KW Jacobsen, HL Skriver, ...
Physical Review B 56 (10), 5822, 1997
4961997
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
4872012
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