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88 Publications


2017 | Journal Article | LibreCat-ID: 13803
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., … Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46), Article 465901. https://doi.org/10.1088/1361-648x/aa8f79
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2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7), Article 075205. https://doi.org/10.1103/PhysRevB.93.075205
LibreCat | Files available | DOI | WoS
 

2016 | Journal Article | LibreCat-ID: 13476
Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G., Gerstmann, U., & Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706. https://doi.org/10.1021/acs.inorgchem.6b01704
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2016 | Journal Article | LibreCat-ID: 13477
Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., & Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439
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2016 | Journal Article | LibreCat-ID: 13479
Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., & Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580. https://doi.org/10.1021/acs.jpcb.6b03598
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2016 | Journal Article | LibreCat-ID: 13487
Witte, M., Gerstmann, U., Neuba, A., Henkel, G., & Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37, 1005–1018. https://doi.org/10.1002/jcc.24289
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2015 | Journal Article | LibreCat-ID: 13493
Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S., Schmidt, W. G., & Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22). https://doi.org/10.1103/physrevb.92.220418
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2015 | Journal Article | LibreCat-ID: 13502
Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G., Pfnür, H., Tegenkamp, C., Sutter, P., Schmidt, W. G., & Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19). https://doi.org/10.1103/physrevb.91.195441
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2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., Schmidt, W. G., Rauls, E., Ortmann, F., & Gerstmann, U. (2015). Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B, 119, 6481–6491. https://doi.org/10.1021/acs.jpcb.5b03615
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2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., & Schmidt, W. G. (2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B, 89(16). https://doi.org/10.1103/physrevb.89.165431
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2013 | Journal Article | LibreCat-ID: 13528
George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L., Rech, B., Lips, K., Rohrmüller, M., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. Physical Review Letters, 110(13). https://doi.org/10.1103/physrevlett.110.136803
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2013 | Book Chapter | LibreCat-ID: 18475
Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, & M. M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13 (pp. 93–104). Springer. https://doi.org/10.1007/978-3-319-02165-2_8
LibreCat | Files available | DOI | WoS
 

2012 | Journal Article | LibreCat-ID: 13820
Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., & Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. Physica Status Solidi (b), 249(2), 343–359. https://doi.org/10.1002/pssb.201100457
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2011 | Journal Article | LibreCat-ID: 13566
Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2011). Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters, 106(19). https://doi.org/10.1103/physrevlett.106.196101
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2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., Greulich-Weber, S., Dierolf, V., Jiang, H. X., Gerstmann, U., Rauls, E., Sanna, S., & Schmidt, W. G. (2011). Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials, 33, 1041–1044. https://doi.org/10.1016/j.optmat.2010.12.005
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2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, U., Rohrmüller, M., Mauri, F., & Schmidt, W. G. (2010). Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. Physica Status Solidi (c), 7(2), 157–160. https://doi.org/10.1002/pssc.200982462
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2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., Gerstmann, U., Hoeb, M., Graf, T., Gjukic, M., Schmidt, W. G., Stutzmann, M., & Brandt, M. S. (2010). Manganese-hydrogen complexes inGa1−xMnxN. Physical Review B, 80(20). https://doi.org/10.1103/physrevb.80.205205
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2010 | Journal Article | LibreCat-ID: 13837
Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2010). Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum, 645–648, 403–406. https://doi.org/10.4028/www.scientific.net/msf.645-648.403
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2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., Greulich-Weber, S., As, D. J., Mietze, Ch., Son, N. T., Hemmingsson, C., Monemar, B., Janzén, E., Gerstmann, U., Sanna, S., Rauls, E., & Schmidt, W. G. (2010). Magnetic characterization of conductance electrons in GaN. Physica Status Solidi (b), 247(7), 1728–1731. https://doi.org/10.1002/pssb.200983582
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2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2009). Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter, 404, 4742–4744. https://doi.org/10.1016/j.physb.2009.08.123
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