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739 Publications
2020 | Journal Article | LibreCat-ID: 19190 | 
F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.
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2020 | Journal Article | LibreCat-ID: 29744
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17066
H. Aldahhak et al., “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, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.
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| DOI
2020 | Journal Article | LibreCat-ID: 17068
C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020, doi: 10.1103/physrevlett.124.146802.
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| DOI
2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 22883
R. Zuo, X. Song, T. Meier, and W. Yang, “Carrier-wave population transfer in semiconductors,” Journal of Physics: Conference Series, vol. 1412, no. 8, Art. no. 082005, 2020, doi: 10.1088/1742-6596/1412/8/082005.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 40444
H. J. von Bardeleben, E. Rauls, and U. 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, vol. 101, no. 18, Art. no. 184108, 2020, doi: 10.1103/physrevb.101.184108.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17070
M. Navickas et al., “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, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 29745
T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19189 |
S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363.
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2020 | Conference Paper | LibreCat-ID: 20770
W.-R. Hannes and T. Meier, “k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs,” in Ultrafast Phenomena and Nanophotonics XXIV, 2020, vol. 11278, p. 112780S, doi: 10.1117/12.2545924.
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| DOI
2020 | Journal Article | LibreCat-ID: 20682
A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 22266
M. Grabo, C. Staggenborg, K. A. Philippi, and E. Kenig, “Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System,” Frontiers in Energy Research, vol. 8, Art. no. 571787, 2020, doi: 10.3389/fenrg.2020.571787.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 15945
S. R. Tinkloh, T. Wu, T. Tröster, and T. Niendorf, “A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures,” Composite Structures, vol. 238, Art. no. 111926, 2020, doi: 10.1016/j.compstruct.2020.111926.
LibreCat
| DOI
2020 | Conference Paper | LibreCat-ID: 23409
R. Bertling, M. Hack, I. Ausner, and E. Kenig, “CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces,” presented at the 30th European Symposium on Computer Aided Process Engineering, 2020.
LibreCat
2020 | Journal Article | LibreCat-ID: 20580
X. Ma et al., “Realization of all-optical vortex switching in exciton-polariton condensates,” Nature Communications, vol. 11, no. 1, p. 897, 2020, doi: 10.1038/s41467-020-14702-5.
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| PubMed | Europe PMC
2020 | Journal Article | LibreCat-ID: 16277 |
T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi: 10.1063/5.0007045.
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