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357 Publications
2017 | Journal Article | LibreCat-ID: 13418
Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d
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2017 | Journal Article | LibreCat-ID: 13419
Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432
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2017 | Journal Article | LibreCat-ID: 13420
Nozaki D, Schmidt WG. Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry. 2017;38:1685-1692. doi:10.1002/jcc.24812
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2017 | Journal Article | LibreCat-ID: 13422
Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry. 2017:1752-1761. doi:10.1002/jcc.24798
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2017 | Journal Article | LibreCat-ID: 13423
Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. 2017:3383-3391. doi:10.1021/acsnano.7b00766
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2017 | Journal Article | LibreCat-ID: 13424
Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935
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2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310
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2017 | Journal Article | LibreCat-ID: 13426
Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125409
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2017 | Journal Article | LibreCat-ID: 13427
Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters. 2017:727-732. doi:10.1021/acs.jpclett.6b02989
LibreCat
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2017 | Journal Article | LibreCat-ID: 10020
Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical Review B. 2017. doi:10.1103/physrevb.95.155310
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2017 | Journal Article | LibreCat-ID: 10021 | 
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401
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2017 | Journal Article | LibreCat-ID: 10023 |
Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
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2016 | Journal Article | LibreCat-ID: 13458
Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B. 2016;94(23). doi:10.1103/physrevb.94.235304
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2016 | Journal Article | LibreCat-ID: 10024 |
Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205
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2016 | Journal Article | LibreCat-ID: 10025
Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
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2016 | Journal Article | LibreCat-ID: 13475
Timmer F, Oelke R, Dues C, et al. Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B. 2016;94(20). doi:10.1103/physrevb.94.205431
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2016 | Journal Article | LibreCat-ID: 13476
Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704
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2016 | Journal Article | LibreCat-ID: 13477
Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439
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2016 | Journal Article | LibreCat-ID: 13478
Speiser E, Esser N, Wippermann S, Schmidt WG. Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B. 2016;94(7). doi:10.1103/physrevb.94.075417
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2016 | Journal Article | LibreCat-ID: 13479
Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
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