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
3278 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
2278 2010 Softening of nanocrystalline metals at very small grain sizes J Schiøtz, FD Di Tolla, KW Jacobsen
Nature 391 (6667), 561-563, 1998
2030 1998 A maximum in the strength of nanocrystalline copper J Schiøtz, KW Jacobsen
Science 301 (5638), 1357-1359, 2003
1643 2003 Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction M Escudero-Escribano, P Malacrida, MH Hansen, UG Vej-Hansen, ...
Science 352 (6281), 73-76, 2016
875 2016 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
770 1999 Robust structural identification via polyhedral template matching PM Larsen, S Schmidt, J Schiøtz
Modelling and Simulation in Materials Science and Engineering 24 (5), 055007, 2016
722 2016 Quantized conductance in an atom-sized point contact L Olesen, E Lægsgaard, I Stensgaard, F Besenbacher, J Schiøtz, ...
Physical Review Letters 72 (14), 2251, 1994
552 1994 Quantized conductance in atom-sized wires between two metals M Brandbyge, J Schio, MR So, P Stoltze, KW Jacobsen, JK No, L Olesen, ...
Physical Review B 52 (11), 8499, 1995
399 1995 Kinetic implications of dynamical changes in catalyst morphology during methanol synthesis over Cu/ZnO catalysts CV Ovesen, BS Clausen, J Schiøtz, P Stoltze, H Topsøe, JK Nørskov
Journal of Catalysis 168 (2), 133-142, 1997
333 1997 J Gavnholt, T Olsen, M Engelund, J Schiøtz
Physical Review B 78 (7), 075441, 2008
228 2008 Wetting/non-wetting phenomena during catalysis: Evidence from in situ on-line EXAFS studies of Cu-based catalysts BS Clausen, J Schiøtz, L Gråbæk, CV Ovesen, KW Jacobsen, JK Nørskov, ...
Topics in catalysis 1 (3-4), 367-376, 1994
209 1994 Atomic-scale modeling of plastic deformation of nanocrystalline copper J Schiøtz
Scripta materialia 51 (8), 837-841, 2004
190 2004 A deep learning approach to identify local structures in atomic‐resolution transmission electron microscopy images J Madsen, P Liu, J Kling, JB Wagner, TW Hansen, O Winther, J Schiøtz
Advanced Theory and Simulations 1 (8), 1800037, 2018
177 2018 Nano-scale effects in electrochemistry J Meier, J Schiøtz, P Liu, JK Nørskov, U Stimming
Chemical Physics Letters 390 (4-6), 440-444, 2004
171 2004 Matching conditions in the quasicontinuum method: Removal of the error introduced at the interface between the coarse-grained and fully atomistic region T Shimokawa, JJ Mortensen, J Schiøtz, KW Jacobsen
Physical Review B 69 (21), 214104, 2004
148 2004 Avalanche size scaling in sheared three-dimensional amorphous solid NP Bailey, J Schiøtz, A Lemaître, KW Jacobsen
Physical review letters 98 (9), 095501, 2007
142 2007 Electrochemical control of quantum interference in anthraquinone-based molecular switches T Markussen, J Schiötz, KS Thygesen
The Journal of chemical physics 132 (22), 224104, 2010
127 2010 Atomistic simulation study of the shear-band deformation mechanism in Mg-Cu metallic glasses NP Bailey, J Schiøtz, KW Jacobsen
Physical Review B 73 (6), 064108, 2006
122 2006 Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like A Møgelhøj, AK Kelkkanen, KT Wikfeldt, J Schiøtz, JJ Mortensen, ...
The Journal of Physical Chemistry B 115 (48), 14149-14160, 2011
104 2011 