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67 Publications
2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters 124, no. 14 (2020). https://doi.org/10.1103/physrevlett.124.146802.
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2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B 97, no. 11 (2018). https://doi.org/10.1103/physrevb.97.115135.
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2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.
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2017 | Journal Article | LibreCat-ID: 13423
Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, 3383–91. https://doi.org/10.1021/acsnano.7b00766.
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2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125310.
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2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.
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2017 | Journal Article | LibreCat-ID: 13422
Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, 1752–61. https://doi.org/10.1002/jcc.24798.
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2017 | Journal Article | LibreCat-ID: 13803
Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.
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2016 | Journal Article | LibreCat-ID: 10024 | 
Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.
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2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B 120 (2016): 5572–80. https://doi.org/10.1021/acs.jpcb.6b03598.
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2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano, Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B 92, no. 22 (2015). https://doi.org/10.1103/physrevb.92.220418.
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2015 | Journal Article | LibreCat-ID: 13502
Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B 91, no. 19 (2015). https://doi.org/10.1103/physrevb.91.195441.
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2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., Wolf Gero Schmidt, E. Rauls, F. Ortmann, and Uwe Gerstmann. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B 119 (2015): 6481–91. https://doi.org/10.1021/acs.jpcb.5b03615.
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2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B 89, no. 16 (2014). https://doi.org/10.1103/physrevb.89.165431.
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2013 | Journal Article | LibreCat-ID: 13528
George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte, B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” Physical Review Letters 110, no. 13 (2013). https://doi.org/10.1103/physrevlett.110.136803.
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2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” In High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. https://doi.org/10.1007/978-3-319-02165-2_8.
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2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (b) 249, no. 2 (2012): 343–59. https://doi.org/10.1002/pssb.201100457.
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2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin S. Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters 106, no. 19 (2011). https://doi.org/10.1103/physrevlett.106.196101.
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2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., S. Greulich-Weber, V. Dierolf, H.X. Jiang, Uwe Gerstmann, E. Rauls, S. Sanna, and Wolf Gero Schmidt. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials 33 (2011): 1041–44. https://doi.org/10.1016/j.optmat.2010.12.005.
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2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (c) 7, no. 2 (2010): 157–60. https://doi.org/10.1002/pssc.200982462.
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