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347 Publications
2022 | Journal Article | LibreCat-ID: 37713
F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.
LibreCat
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2022 | Journal Article | LibreCat-ID: 33965 | 
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.
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2022 | Journal Article | LibreCat-ID: 31254
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118.
LibreCat
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2022 | Journal Article | LibreCat-ID: 44088 |
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi: 10.3390/cryst12111586.
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2021 | Journal Article | LibreCat-ID: 29747
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.
LibreCat
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2021 | Journal Article | LibreCat-ID: 29748
D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi: 10.1021/acs.jpcc.1c06320.
LibreCat
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2021 | Journal Article | LibreCat-ID: 40250
M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of <scp>N‐heterocyclic</scp> carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.
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2021 | Journal Article | LibreCat-ID: 21946 |
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.
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2021 | Journal Article | LibreCat-ID: 29749
F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC,” Physical Review B, vol. 103, p. 245203, 2021, doi: 10.1103/physrevb.103.245203.
LibreCat
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2021 | Journal Article | LibreCat-ID: 22010
H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.
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