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33 Publications
2021 | Journal Article | LibreCat-ID: 23418 | 
Polaronic enhancement of second-harmonic generation in lithium niobate
A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.
LibreCat
| Files available
| DOI
| WoS
| arXiv
A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.
2020 | Journal Article | LibreCat-ID: 19190 |
Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations
F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat
| Files available
| DOI
| WoS
F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
2020 | Journal Article | LibreCat-ID: 29744
A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.
LibreCat
| DOI
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.
2020 | Journal Article | LibreCat-ID: 17066
Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures
H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
LibreCat
| DOI
H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
2020 | Journal Article | LibreCat-ID: 17068
Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
LibreCat
| DOI
C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
2020 | Journal Article | LibreCat-ID: 17069
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat
| DOI
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
2020 | Journal Article | LibreCat-ID: 19194
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).
LibreCat
| DOI
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).
2020 | Journal Article | LibreCat-ID: 19193
Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon
J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.
LibreCat
| DOI
J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.
2020 | Journal Article | LibreCat-ID: 19654
Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
LibreCat
| DOI
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
2020 | Journal Article | LibreCat-ID: 40444
Carbon vacancy-related centers in 3C-silicon carbide: Negative-U properties and structural transformation
H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).
LibreCat
| DOI
H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).
2020 | Journal Article | LibreCat-ID: 17070
Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework
M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
LibreCat
| DOI
M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
2020 | Journal Article | LibreCat-ID: 29745
Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids
T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat
| DOI
T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).
2020 | Journal Article | LibreCat-ID: 20682
Understanding gray track formation in KTP: Ti^3+ centers studied from first principles
A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.
LibreCat
| DOI
A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.