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347 Publications
2021 | Journal Article | LibreCat-ID: 22881
T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,” Physical Review B, vol. 103, p. L201408, 2021, doi: 10.1103/physrevb.103.l201408.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22310
S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials, 2021, doi: 10.1103/physrevmaterials.5.064407.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22008
J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna, “Surface localized phonon modes at the Si(553)-Au nanowire system,” Physical Review B, 2021, doi: 10.1103/physrevb.103.115441.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 40244
L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional Theory,” physica status solidi (b), vol. 259, no. 1, Art. no. 2100462, 2021, doi: 10.1002/pssb.202100462.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22009
I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory,” ACS Omega, pp. 6297–6304, 2021, doi: 10.1021/acsomega.0c06019.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 24975
M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 23418 | 
A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.
LibreCat
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| arXiv
2020 | Journal Article | LibreCat-ID: 40233
L. Meier, C. Braun, T. Hannappel, and W. G. 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), vol. 258, no. 2, Art. no. 2000463, 2020, doi: 10.1002/pssb.202000463.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17067
E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,” Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi: 10.1016/j.surfrep.2020.100480.
LibreCat
| DOI
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.
LibreCat
| Files available
| DOI
| WoS
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.
LibreCat
| 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.
LibreCat
| 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: 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.
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