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 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 Self-consistent GW calculations of electronic transport in thiol-and amine-linked molecular junctions M Strange, C Rostgaard, H Häkkinen, KS Thygesen
Physical Review B—Condensed Matter and Materials Physics 83 (11), 115108, 2011
244 2011 Benchmark density functional theory calculations for nanoscale conductance M Strange, IS Kristensen, KS Thygesen, KW Jacobsen
The Journal of chemical physics 128 (11), 2008
142 2008 Breakdown of interference rules in azulene, a nonalternant hydrocarbon J Xia, B Capozzi, S Wei, M Strange, A Batra, JR Moreno, RJ Amir, E Amir, ...
Nano letters 14 (5), 2941-2945, 2014
134 2014 Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution J Kongsted, TB Pedersen, M Strange, A Osted, AE Hansen, KV Mikkelsen, ...
Chemical physics letters 401 (4-6), 385-392, 2005
114 2005 Close relation between quantum interference in molecular conductance and diradical existence Y Tsuji, R Hoffmann, M Strange, GC Solomon
Proceedings of the National Academy of Sciences 113 (4), E413-E419, 2016
111 2016 Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project JS Hummelshøj, DD Landis, J Voss, T Jiang, A Tekin, N Bork, M Dułak, ...
The Journal of chemical physics 131 (1), 2009
86 2009 Quantum interference in off-resonant transport through single molecules KGL Pedersen, M Strange, M Leijnse, P Hedegård, GC Solomon, ...
Physical Review B 90 (12), 125413, 2014
77 2014 Illusory connection between cross-conjugation and quantum interference KGL Pedersen, A Borges, P Hedegård, GC Solomon, M Strange
The Journal of Physical Chemistry C 119 (48), 26919-26924, 2015
73 2015 Tuning conductance in aromatic molecules: constructive and counteractive substituent effects MH Garner, GC Solomon, M Strange
The Journal of Physical Chemistry C 120 (17), 9097-9103, 2016
71 2016 Conductance of conjugated molecular wires: Length dependence, anchoring groups, and band alignment G Peng, M Strange, KS Thygesen, M Mavrikakis
The Journal of Physical Chemistry C 113 (49), 20967-20973, 2009
67 2009 A strategy to suppress phonon transport in molecular junctions using π-stacked systems Q Li, M Strange, I Duchemin, D Donadio, GC Solomon
The Journal of Physical Chemistry C 121 (13), 7175-7182, 2017
57 2017 Conductance of Sidewall-Functionalized Carbon Nanotubes: Universal Dependence<? format?> on Adsorption Sites JM García-Lastra, KS Thygesen, M Strange, Á Rubio
Physical review letters 101 (23), 236806, 2008
55 2008 Formation and properties of metal–oxygen atomic chains WHA Thijssen, M Strange, JMJ Aan de Brugh, JM Van Ruitenbeek
New Journal of Physics 10 (3), 033005, 2008
54 2008 Definition of a scoring parameter to identify low-dimensional materials components PM Larsen, M Pandey, M Strange, KW Jacobsen
Physical Review Materials 3 (3), 034003, 2019
51 2019 Oligomeric gold− thiolate units define the properties of the molecular junction between gold and benzene dithiols M Strange, O Lopez-Acevedo, H Hakkinen
The Journal of Physical Chemistry Letters 1 (10), 1528-1532, 2010
51 2010 Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions M Strange, KS Thygesen
Beilstein Journal of Nanotechnology 2 (1), 746-754, 2011
50 2011 Electron transport in a M Strange, KS Thygesen, KW Jacobsen
Physical Review B—Condensed Matter and Materials Physics 73 (12), 125424, 2006
48 2006