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88 Publications
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2021 | Journal Article | LibreCat-ID: 40250
Jain, M., Gerstmann, U., Schmidt, W. G., & Aldahhak, H. (2021). Adatom mediated adsorption of <scp>N‐heterocyclic</scp> carbenes on Cu(111) and Au(111). Journal of Computational Chemistry, 43(6), 413–420. https://doi.org/10.1002/jcc.26801
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2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., & Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters, 21(19), 8119–8125. https://doi.org/10.1021/acs.nanolett.1c02564
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2021 | Journal Article | LibreCat-ID: 29749
Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben, H. J., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2021). Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B, 103, 245203. https://doi.org/10.1103/physrevb.103.245203
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2021 | Journal Article | LibreCat-ID: 22010
Aldahhak, H., Hogan, C., Lindner, S., Appelfeller, S., Eisele, H., Schmidt, W. G., Dähne, M., Gerstmann, U., & Franz, M. (2021). Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B, 103, 035303. https://doi.org/10.1103/physrevb.103.035303
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2020 | Journal Article | LibreCat-ID: 19190 | 
Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., & Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002. https://doi.org/10.1103/PhysRevResearch.2.043002
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2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., & Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, 124, 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116
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2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2). https://doi.org/10.1103/physrevresearch.2.022024
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2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. https://doi.org/10.1103/physrevresearch.2.022024
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2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., & Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154
LibreCat
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2020 | Journal Article | LibreCat-ID: 19654
Krenz, M., Gerstmann, U., & Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063. https://doi.org/10.1021/acsomega.0c03483
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2020 | Journal Article | LibreCat-ID: 40444
von Bardeleben, H. J., Rauls, E., & Gerstmann, U. (2020). Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation. Physical Review B, 101(18), Article 184108. https://doi.org/10.1103/physrevb.101.184108
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2020 | Journal Article | LibreCat-ID: 17070
Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h
LibreCat
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2020 | Journal Article | LibreCat-ID: 29745
Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071
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2020 | Journal Article | LibreCat-ID: 20682
Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402
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2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, M., Lindner, J., Gerstmann, U., Meier, A., Schmidt, W. G., & Wilhelm, R. (2020). A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances, 10(70), 42930–42937. https://doi.org/10.1039/d0ra08749a
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2020 | Journal Article | LibreCat-ID: 17068
Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E., Esser, N., & Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14). https://doi.org/10.1103/physrevlett.124.146802
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2019 | Journal Article | LibreCat-ID: 13294
Cho, F. H., Peng, Z., Biktagirov, T., Gerstmann, U., & Takahashi, S. (2019). Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation. The Journal of Chemical Physics, 150(13), 134702. https://doi.org/10.1063/1.5085351
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2019 | Journal Article | LibreCat-ID: 13295
von Bardeleben, H. J., Zhou, S., Gerstmann, U., Skachkov, D., Lambrecht, W. R. L., Ho, Q. D., & Deák, P. (2019). Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study. APL Materials, 7. https://doi.org/10.1063/1.5053158
LibreCat
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2019 | Journal Article | LibreCat-ID: 29746
Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt, W. G., Rettig, L., Ernstorfer, R., & Wolf, M. (2019). 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(15), Article 155107. https://doi.org/10.1103/physrevb.99.155107
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2019 | Journal Article | LibreCat-ID: 13365 |
Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2, 045003. https://doi.org/10.1088/2515-7639/ab29ba
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