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33 Publications
2022 | Journal Article | LibreCat-ID: 31254
Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2022). Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105, 205118. https://doi.org/10.1103/PhysRevB.105.205118
LibreCat
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2022 | Journal Article | LibreCat-ID: 54849
Kozub, A. L., Gerstmann, U., & Schmidt, W. G. (2022). Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. Physica Status Solidi (b), 260(2). https://doi.org/10.1002/pssb.202200453
LibreCat
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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
LibreCat
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2021 | Journal Article | LibreCat-ID: 29748
Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., & Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C, 125(36), 20087–20093. https://doi.org/10.1021/acs.jpcc.1c06320
LibreCat
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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
LibreCat
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2021 | Journal Article | LibreCat-ID: 21946 | 
Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr, A. (2021). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals, 11, 542. https://doi.org/10.3390/cryst11050542
LibreCat
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| DOI
| WoS
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
LibreCat
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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
LibreCat
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2021 | Journal Article | LibreCat-ID: 22881
Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., & Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B, 103, L201408. https://doi.org/10.1103/physrevb.103.l201408
LibreCat
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2021 | Journal Article | LibreCat-ID: 24975
Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., & Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry, 828–835. https://doi.org/10.1038/s41557-021-00721-2
LibreCat
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2021 | Journal Article | LibreCat-ID: 23418 |
Kozub, A. L., Schindlmayr, A., Gerstmann, U., & Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B, 104, 174110. https://doi.org/10.1103/PhysRevB.104.174110
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| WoS
| arXiv
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
LibreCat
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| WoS
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
LibreCat
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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
LibreCat
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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
LibreCat
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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
LibreCat
| DOI
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
LibreCat
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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
LibreCat
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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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