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347 Publications
2021 | Journal Article | LibreCat-ID: 22881
Nguyen, T. T. Nhung, T. Sollfrank, C. Tegenkamp, E. Rauls, and Uwe Gerstmann. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B 103 (2021): L201408. https://doi.org/10.1103/physrevb.103.l201408.
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| DOI
2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021. https://doi.org/10.1103/physrevmaterials.5.064407.
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2021 | Journal Article | LibreCat-ID: 22008
Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” Physical Review B, 2021. https://doi.org/10.1103/physrevb.103.115441.
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2021 | Journal Article | LibreCat-ID: 40244
Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.” Physica Status Solidi (b) 259, no. 1 (2021). https://doi.org/10.1002/pssb.202100462.
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2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” ACS Omega, 2021, 6297–6304. https://doi.org/10.1021/acsomega.0c06019.
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2021 | Journal Article | LibreCat-ID: 24975
Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, 828–35. https://doi.org/10.1038/s41557-021-00721-2.
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2021 | Journal Article | LibreCat-ID: 23418 | 
Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B 104 (2021): 174110. https://doi.org/10.1103/PhysRevB.104.174110.
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2020 | Journal Article | LibreCat-ID: 40233
Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” Physica Status Solidi (b) 258, no. 2 (2020). https://doi.org/10.1002/pssb.202000463.
LibreCat
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2020 | Journal Article | LibreCat-ID: 17067
Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports 75, no. 1 (2020). https://doi.org/10.1016/j.surfrep.2020.100480.
LibreCat
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2020 | Journal Article | LibreCat-ID: 19190 |
Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research 2, no. 4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.
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2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances 10, no. 70 (2020): 42930–37. https://doi.org/10.1039/d0ra08749a.
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2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.
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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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2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.022024.
LibreCat
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2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020. https://doi.org/10.1103/physrevresearch.2.022024.
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2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154.
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2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, 24057–63. https://doi.org/10.1021/acsomega.0c03483.
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2020 | Journal Article | LibreCat-ID: 40444
Bardeleben, H. J. von, E. Rauls, and Uwe Gerstmann. “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, no. 18 (2020). https://doi.org/10.1103/physrevb.101.184108.
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2020 | Journal Article | LibreCat-ID: 17070
Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “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 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.
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2020 | Journal Article | LibreCat-ID: 29745
Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.023071.
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