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356 Publications
2015 | Journal Article | LibreCat-ID: 13500
Lücke A, Schmidt WG, Rauls E, Ortmann F, Gerstmann U. Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B. 2015;119:6481-6491. doi:10.1021/acs.jpcb.5b03615
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13502
Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441
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2015 | Journal Article | LibreCat-ID: 13505
Aldahhak H, Matencio S, Barrena E, Ocal C, Schmidt WG, Rauls E. Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics. 2015;17:8776-8783. doi:10.1039/c4cp05271d
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13506
Sanson A, Zaltron A, Argiolas N, et al. Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B. 2015;91. doi:10.1103/physrevb.91.094109
LibreCat
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2015 | Journal Article | LibreCat-ID: 13507
Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. 2015;91. doi:10.1103/physrevb.91.035302
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| DOI
2015 | Journal Article | LibreCat-ID: 13818
Neuba A, Rohrmüller M, Hölscher R, Schmidt WG, Henkel G. A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta. 2015;430:225-238. doi:10.1016/j.ica.2015.03.015
LibreCat
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2015 | Journal Article | LibreCat-ID: 4332
Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. Physical Review B. 2015;91(22). doi:10.1103/physrevb.91.224302
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 10035
Li Y, Sanna S, Schmidt WG. Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. The Journal of Chemical Physics. 2014. doi:10.1063/1.4883737
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2014 | Journal Article | LibreCat-ID: 10036
Hölscher R, Schmidt WG, Sanna S. Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C. 2014:10213-10220. doi:10.1021/jp502936f
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13508
Guo Q, Paulheim A, Sokolowski M, Aldahhak H, Rauls E, Schmidt WG. Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C. 2014;118:29911-29918. doi:10.1021/jp509663s
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13509
Oh DM, Wippermann S, Schmidt WG, Yeom HW. Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B. 2014;90(15). doi:10.1103/physrevb.90.155432
LibreCat
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2014 | Journal Article | LibreCat-ID: 13510
Hoffmann A, Rohrmüller M, Jesser A, dos Santos Vieira I, Schmidt WG, Herres-Pawlis S. Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). Journal of Computational Chemistry. 2014;35(29-30):2146-2161. doi:10.1002/jcc.23740
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13511
Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter. 2014;26. doi:10.1088/0953-8984/26/25/253201
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13512
Sanna S, Schmidt WG, Thissen P. Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001). The Journal of Physical Chemistry C. 2014;118:8007-8013. doi:10.1021/jp500170t
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B. 2014;89(16). doi:10.1103/physrevb.89.165431
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13514
Li Y, Schmidt WG, Sanna S. IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B. 2014;89(9). doi:10.1103/physrevb.89.094111
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13515
Sanna S, Hölscher R, Schmidt WG. Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. Applied Surface Science. 2014:70-78. doi:10.1016/j.apsusc.2014.01.104
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13516
Sanna S, Schmidt WG, Rode S, Klassen S, Kühnle A. Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B. 2014;89(7). doi:10.1103/physrevb.89.075403
LibreCat
| DOI
2013 | Book Chapter | LibreCat-ID: 18475
Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ‘13. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer; 2013:93-104. doi:10.1007/978-3-319-02165-2_8
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| DOI
| WoS
2013 | Journal Article | LibreCat-ID: 13517
Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. Journal of Computational Chemistry. 2013;35(1-2):1-17. doi:10.1002/jcc.23449
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