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
3836 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
2429 2010 Phonon-limited mobility in K Kaasbjerg, KS Thygesen, KW Jacobsen
Physical Review B—Condensed Matter and Materials Physics 85 (11), 115317, 2012
1465 2012 Computational 2D materials database: electronic structure of transition-metal dichalcogenides and oxides FA Rasmussen, KS Thygesen
The Journal of Physical Chemistry C 119 (23), 13169-13183, 2015
1124 2015 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
929 2018 Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries V Viswanathan, KS Thygesen, JS Hummelshøj, JK Nørskov, ...
The Journal of chemical physics 135 (21), 2011
634 2011 Observation of quantum interference in molecular charge transport CM Guédon, H Valkenier, T Markussen, KS Thygesen, JC Hummelen, ...
Nature nanotechnology 7 (5), 305-309, 2012
583 2012 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
569 2010 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
503 2012 Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery JS Hummelshøj, J Blomqvist, S Datta, T Vegge, J Rossmeisl, ...
The Journal of chemical physics 132 (7), 2010
480 2010 Localized atomic basis set in the projector augmented wave method AH Larsen, M Vanin, JJ Mortensen, KS Thygesen, KW Jacobsen
Physical Review B—Condensed Matter and Materials Physics 80 (19), 195112, 2009
418 2009 The relation between structure and quantum interference in single molecule junctions T Markussen, R Stadler, KS Thygesen
Nano letters 10 (10), 4260-4265, 2010
377 2010 Recent progress of the computational 2D materials database (C2DB) MN Gjerding, A Taghizadeh, A Rasmussen, S Ali, F Bertoldo, T Deilmann, ...
2D Materials 8 (4), 044002, 2021
336 2021 Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene V Tripkovic, M Vanin, M Karamad, ME Björketun, KW Jacobsen, ...
The Journal of Physical Chemistry C 117 (18), 9187-9195, 2013
319 2013 Fully self-consistent GW calculations for molecules C Rostgaard, KW Jacobsen, KS Thygesen
Physical Review B—Condensed Matter and Materials Physics 81 (8), 085103, 2010
319 2010 Excitons in van der Waals heterostructures: The important role of dielectric screening S Latini, T Olsen, KS Thygesen
Physical Review B 92 (24), 245123, 2015
315 2015 Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS K Kaasbjerg, KS Thygesen, AP Jauho
Physical Review B—Condensed Matter and Materials Physics 87 (23), 235312, 2013
314 2013 New cubic perovskites for one-and two-photon water splitting using the computational materials repository IE Castelli, DD Landis, KS Thygesen, S Dahl, I Chorkendorff, TF Jaramillo, ...
Energy & Environmental Science 5 (10), 9034-9043, 2012
311 2012 How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS F Hüser, T Olsen, KS Thygesen
Physical Review B—Condensed Matter and Materials Physics 88 (24), 245309, 2013
307 2013 Finite size effects in chemical bonding: From small clusters to solids J Kleis, J Greeley, NA Romero, VA Morozov, H Falsig, AH Larsen, J Lu, ...
Catalysis Letters 141, 1067-1071, 2011
301 2011 