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88 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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2019 | Journal Article | LibreCat-ID: 13294
Cho, F. H., Z. Peng, T. Biktagirov, Uwe Gerstmann, and S. Takahashi. “Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation.” The Journal of Chemical Physics 150, no. 13 (2019): 134702. https://doi.org/10.1063/1.5085351.
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2019 | Journal Article | LibreCat-ID: 13295
Bardeleben, Hans Jürgen von, Shengqiang Zhou, Uwe Gerstmann, Dmitry Skachkov, Walter R. L. Lambrecht, Quoc Duy Ho, and Peter Deák. “Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study.” APL Materials 7 (2019). https://doi.org/10.1063/1.5053158.
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2019 | Journal Article | LibreCat-ID: 29746
Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” Physical Review B 99, no. 15 (2019). https://doi.org/10.1103/physrevb.99.155107.
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2019 | Journal Article | LibreCat-ID: 13365 | OA
Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 

2019 | Journal Article | LibreCat-ID: 13429 | OA
Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 

2018 | Journal Article | LibreCat-ID: 13291
Zargaleh, S. A., H. J. von Bardeleben, J. L. Cantin, Uwe Gerstmann, S. Hameau, B. Ebl\’e, and Weibo Gao. “Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC.” Phys. Rev. B 98, no. 21 (2018): 214113. https://doi.org/10.1103/PhysRevB.98.214113.
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2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz, Mateusz, Timur Biktagirov, Hazem Aldahhak, Francesco Allegretti, Eva Rauls, Wolfgang Schöfberger, Wolf Gero Schmidt, Johannes V. Barth, Uwe Gerstmann, and Florian Klappenberger. “Unraveling the Oxidation and Spin State of Mn–Corrole through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical Chemistry Letters, 2018, 6412–20. https://doi.org/10.1021/acs.jpclett.8b02525.
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2018 | Journal Article | LibreCat-ID: 10019
Aldahhak, Hazem, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A. C. Papageorgiou, Y.-Q. Zhang, et al. “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).” Chemistry - A European Journal, 2018, 6787–97. https://doi.org/10.1002/chem.201705921.
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2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.
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2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” Physical Review B 98, no. 19 (2018). https://doi.org/10.1103/physrevb.98.195204.
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2018 | Journal Article | LibreCat-ID: 13404
Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” Physical Review B 98, no. 12 (2018). https://doi.org/10.1103/physrevb.98.121402.
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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: 13290
Bouldi, N., N. J. Vollmers, C. G. Delpy-Laplanche, Y. Joly, A. Juhin, Ph. Sainctavit, Ch. Brouder, et al. “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra.” Physical Review B 96, no. 8 (2017): 085123. https://doi.org/10.1103/physrevb.96.085123.
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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: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.
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