| 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 |
| 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 | 825 | 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 83 (11), 115108, 2011 | 239 | 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 | 139 | 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 | 129 | 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 | 112 | 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 | 103 | 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 | 84 | 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 | 72 | 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 | 70 | 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 | 66 | 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 | 65 | 2009 |
| Conductance of sidewall-functionalized carbon nanotubes: universal dependence on adsorption sites JM García-Lastra, KS Thygesen, M Strange, A 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 | 52 | 2008 |
| 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 | 51 | 2017 |
| 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 |
| 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 | 50 | 2010 |
| Electron transport in a Pt− CO− Pt nanocontact: Density functional theory calculations M Strange, KS Thygesen, KW Jacobsen Physical Review B 73 (12), 125424, 2006 | 47 | 2006 |
| 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 | 46 | 2019 |
