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356 Publications
2015 | Journal Article | LibreCat-ID: 13500
Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT
A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.
LibreCat
| DOI
A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.
2015 | Journal Article | LibreCat-ID: 13502
Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films
C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).
LibreCat
| DOI
C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).
2015 | Journal Article | LibreCat-ID: 13505
Structure formation in diindenoperylene thin films on copper(111)
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W.G. Schmidt, E. Rauls, Physical Chemistry Chemical Physics 17 (2015) 8776–8783.
LibreCat
| DOI
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W.G. Schmidt, E. Rauls, Physical Chemistry Chemical Physics 17 (2015) 8776–8783.
2015 | Journal Article | LibreCat-ID: 13506
Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals
A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B 91 (2015).
LibreCat
| DOI
A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B 91 (2015).
2015 | Journal Article | LibreCat-ID: 13507
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B 91 (2015).
LibreCat
| DOI
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B 91 (2015).
2015 | Journal Article | LibreCat-ID: 13818
A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry
A. Neuba, M. Rohrmüller, R. Hölscher, W.G. Schmidt, G. Henkel, Inorganica Chimica Acta 430 (2015) 225–238.
LibreCat
| DOI
A. Neuba, M. Rohrmüller, R. Hölscher, W.G. Schmidt, G. Henkel, Inorganica Chimica Acta 430 (2015) 225–238.
2015 | Journal Article | LibreCat-ID: 4332
Raman scattering efficiency in LiTaO3 and LiNbO3 crystals
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).
LibreCat
| DOI
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).
2014 | Journal Article | LibreCat-ID: 10035
Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
LibreCat
| DOI
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
2014 | Journal Article | LibreCat-ID: 10036
Modeling LiNbO3 Surfaces at Ambient Conditions
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
LibreCat
| DOI
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
2014 | Journal Article | LibreCat-ID: 13508
Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 118 (2014) 29911–29918.
LibreCat
| DOI
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 118 (2014) 29911–29918.
2014 | Journal Article | LibreCat-ID: 13509
Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations
D.M. Oh, S. Wippermann, W.G. Schmidt, H.W. Yeom, Physical Review B 90 (2014).
LibreCat
| DOI
D.M. Oh, S. Wippermann, W.G. Schmidt, H.W. Yeom, Physical Review B 90 (2014).
2014 | Journal Article | LibreCat-ID: 13510
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
LibreCat
| DOI
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
2014 | Journal Article | LibreCat-ID: 13511
The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).
LibreCat
| DOI
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).
2014 | Journal Article | LibreCat-ID: 13512
Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001)
S. Sanna, W.G. Schmidt, P. Thissen, The Journal of Physical Chemistry C 118 (2014) 8007–8013.
LibreCat
| DOI
S. Sanna, W.G. Schmidt, P. Thissen, The Journal of Physical Chemistry C 118 (2014) 8007–8013.
2014 | Journal Article | LibreCat-ID: 13513
Rashba splitting and relativistic energy shifts in In/Si(111) nanowires
U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical Review B 89 (2014).
LibreCat
| DOI
U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical Review B 89 (2014).
2014 | Journal Article | LibreCat-ID: 13514
IntrinsicLiNbO3point defects from hybrid density functional calculations
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B 89 (2014).
LibreCat
| DOI
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B 89 (2014).
2014 | Journal Article | LibreCat-ID: 13515
Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge
S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
LibreCat
| DOI
S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
2014 | Journal Article | LibreCat-ID: 13516
Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory
S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B 89 (2014).
LibreCat
| DOI
S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B 89 (2014).
2013 | Book Chapter | LibreCat-ID: 18475
Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations
A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.
LibreCat
| Files available
| DOI
| WoS
A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.
2013 | Journal Article | LibreCat-ID: 13517
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†
A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.
LibreCat
| DOI
A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.