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835 Publications
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: 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: 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: 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: 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).
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: 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: 15864
Influence of Coulomb-induced band couplings on linear excitonic absorption spectra of semiconducting carbon nanotubes
H. Liu, S. Schumacher, T. Meier, Physical Review B 89 (2014).
LibreCat
| DOI
H. Liu, S. Schumacher, T. Meier, Physical Review B 89 (2014).
2014 | Conference Paper | LibreCat-ID: 15865
Formation and control of transverse patterns in a quantum fluid of microcavity polaritons
P. Lewandowski, V. Ardizzone, Y.C. Tse, N.H. Kwong, M.H. Luk, A. Lücke, M. Abbarchi, J. Bloch, E. Baudin, E. Galopin, A. Lemaître, P.T. Leung, Ph. Roussignol, R. Binder, J. Tignon, S. Schumacher, in: M. Betz, A.Y. Elezzabi, J.-J. Song, K.-T. Tsen (Eds.), Ultrafast Phenomena and Nanophotonics XVIII, 2014.
LibreCat
| DOI
P. Lewandowski, V. Ardizzone, Y.C. Tse, N.H. Kwong, M.H. Luk, A. Lücke, M. Abbarchi, J. Bloch, E. Baudin, E. Galopin, A. Lemaître, P.T. Leung, Ph. Roussignol, R. Binder, J. Tignon, S. Schumacher, in: M. Betz, A.Y. Elezzabi, J.-J. Song, K.-T. Tsen (Eds.), Ultrafast Phenomena and Nanophotonics XVIII, 2014.
2014 | Journal Article | LibreCat-ID: 15863
Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties
J. Vollbrecht, H. Bock, C. Wiebeler, S. Schumacher, H.-S. Kitzerow, Chemistry - A European Journal (2014) 12026–12031.
LibreCat
| DOI
J. Vollbrecht, H. Bock, C. Wiebeler, S. Schumacher, H.-S. Kitzerow, Chemistry - A European Journal (2014) 12026–12031.
2014 | Journal Article | LibreCat-ID: 15861
Optical Spectroscopy of Graphene Quantum Dots: The Case of C132
H. Riesen, C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 5189–5195.
LibreCat
| DOI
H. Riesen, C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 5189–5195.
2014 | Journal Article | LibreCat-ID: 15862
Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type
C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 7816–7823.
LibreCat
| DOI
C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 7816–7823.
2013 | Journal Article | LibreCat-ID: 13520
Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68.
LibreCat
| DOI
S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68.
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.
2013 | Journal Article | LibreCat-ID: 13521
Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces
S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
LibreCat
| DOI
S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
2013 | Journal Article | LibreCat-ID: 13522
Adsorption of PTCDA on NaCl(100) and KCl(100)
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
LibreCat
| DOI
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
2013 | Journal Article | LibreCat-ID: 13519
LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
LibreCat
| DOI
A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
2013 | Journal Article | LibreCat-ID: 13528
Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).
LibreCat
| DOI
B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).
2013 | Journal Article | LibreCat-ID: 13527
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory
M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.
LibreCat
| DOI
M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.
2013 | Journal Article | LibreCat-ID: 13525 | 
Optical response of stoichiometric and congruent lithium niobate from first-principles calculations
A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
LibreCat
| Files available
| DOI
| WoS
A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).