| Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties M Elstner, D Porezag, G Jungnickel, J Elsner, M Haugk, T Frauenheim, ... Physical Review B 58 (11), 7260, 1998 | 4299 | 1998 |
| Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon D Porezag, T Frauenheim, T Köhler, G Seifert, R Kaschner Physical Review B 51 (19), 12947, 1995 | 2481 | 1995 |
| Calculations of molecules, clusters, and solids with a simplified LCAO‐DFT‐LDA scheme G Seifert, D Porezag, T Frauenheim International journal of quantum chemistry 58 (2), 185-192, 1996 | 914 | 1996 |
| A self‐consistent charge density‐functional based tight‐binding method for predictive materials simulations in physics, chemistry and biology T Frauenheim, G Seifert, M Elsterner, Z Hajnal, G Jungnickel, D Porezag, ... physica status solidi (b) 217 (1), 41-62, 2000 | 726 | 2000 |
| Graphene nanostructures as tunable storage media for molecular hydrogen S Patchkovskii, JS Tse, SN Yurchenko, L Zhechkov, T Heine, G Seifert Proceedings of the National Academy of Sciences 102 (30), 10439-10444, 2005 | 701 | 2005 |
| Atomistic simulations of complex materials: ground-state and excited-state properties T Frauenheim, G Seifert, M Elstner, T Niehaus, C Köhler, M Amkreutz, ... Journal of Physics: Condensed Matter 14 (11), 3015, 2002 | 676 | 2002 |
| Structure and electronic properties of MoS 2 nanotubes G Seifert, H Terrones, M Terrones, G Jungnickel, T Frauenheim Physical Review Letters 85 (1), 146, 2000 | 625 | 2000 |
| Designing electrical contacts to MoS 2 monolayers: a computational study I Popov, G Seifert, D Tománek Physical review letters 108 (15), 156802, 2012 | 600 | 2012 |
| Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components C Corminboeuf, T Heine, G Seifert, P von Ragué Schleyer, J Weber Physical Chemistry Chemical Physics 6 (2), 273-276, 2004 | 502 | 2004 |
| New Route for Stabilization of 1T-WS2 and MoS2 Phases AN Enyashin, L Yadgarov, L Houben, I Popov, M Weidenbach, R Tenne, ... The Journal of Physical Chemistry C 115 (50), 24586-24591, 2011 | 500 | 2011 |
| Tight-binding approach to time-dependent density-functional response theory TA Niehaus, S Suhai, F Della Sala, P Lugli, M Elstner, G Seifert, ... Physical Review B 63 (8), 085108, 2001 | 416 | 2001 |
| Boron-nitrogen analogues of the fullerenes: electronic and structural properties G Seifert, PW Fowler, D Mitchell, D Porezag, T Frauenheim Chemical Physics Letters 268 (5-6), 352-358, 1997 | 377 | 1997 |
| Molybdenum carbide-embedded nitrogen-doped porous carbon nanosheets as electrocatalysts for water splitting in alkaline media C Lu, D Tranca, J Zhang, F Rodrı́guez Hernández, Y Su, X Zhuang, ... ACS nano 11 (4), 3933-3942, 2017 | 364 | 2017 |
| Density functional tight binding M Elstner, G Seifert Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014 | 358 | 2014 |
| An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding L Zhechkov, T Heine, S Patchkovskii, G Seifert, HA Duarte Journal of Chemical Theory and Computation 1 (5), 841-847, 2005 | 346 | 2005 |
| Electron knock-on cross section of carbon and boron nitride nanotubes A Zobelli, A Gloter, CP Ewels, G Seifert, C Colliex Physical Review B 75 (24), 245402, 2007 | 343 | 2007 |
| The diffusion mechanism of an excess proton in imidazole molecule chains: first results of an ab initio molecular dynamics study W Münch, KD Kreuer, W Silvestri, J Maier, G Seifert Solid State Ionics 145 (1-4), 437-443, 2001 | 338 | 2001 |
| On the mechanical behavior of WS2 nanotubes under axial tension and compression I Kaplan-Ashiri, SR Cohen, K Gartsman, V Ivanovskaya, T Heine, G Seifert, ... Proceedings of the National Academy of Sciences 103 (3), 523-528, 2006 | 309 | 2006 |
| Tight-binding density functional theory: an approximate Kohn− Sham DFT scheme G Seifert The Journal of Physical Chemistry A 111 (26), 5609-5613, 2007 | 308 | 2007 |
| Structural, electronic, and mechanical properties of single-walled halloysite nanotube models L Guimaraes, AN Enyashin, G Seifert, HA Duarte The Journal of Physical Chemistry C 114 (26), 11358-11363, 2010 | 302 | 2010 |
