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33 Publications
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
LibreCat
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| DOI
| 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
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| DOI
| 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
| DOI
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
| DOI
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
| DOI
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
| DOI
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
| DOI
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
| DOI
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
LibreCat
| DOI
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
| DOI
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
LibreCat
| DOI
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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