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725 Publications


2010 | Journal Article | LibreCat-ID: 13834
S. Sanna and W. G. Schmidt, “GaN/LiNbO3 (0001) interface formation calculated from first-principles,” Applied Surface Science, vol. 256, pp. 5740–5743, 2010.
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2010 | Journal Article | LibreCat-ID: 13836
E. Rauls, S. Blankenburg, and W. G. Schmidt, “Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111),” Physical Review B, vol. 81, no. 12, 2010.
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2010 | Journal Article | LibreCat-ID: 13838
S. Sanna and W. G. Schmidt, “GaN growth on LiNbO3 (0001) - a first-principles simulation,” physica status solidi (c), vol. 7, no. 7–8, pp. 2272–2274, 2010.
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2010 | Journal Article | LibreCat-ID: 13839
S. Blankenburg and W. G. Schmidt, “Temperature dependent stability of self-assembled molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 415–417, 2010.
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2010 | Journal Article | LibreCat-ID: 13841
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2010.
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2010 | Journal Article | LibreCat-ID: 13842
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2010.
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2010 | Journal Article | LibreCat-ID: 13843
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2010.
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2010 | Journal Article | LibreCat-ID: 4169
S. Priyadarshi et al., “Reversal of Coherently Controlled Ultrafast Photocurrents by Band Mixing in Undoped GaAs Quantum Wells,” Physical Review Letters, vol. 104, no. 21, Art. no. 217401, 2010, doi: 10.1103/physrevlett.104.217401.
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2010 | Journal Article | LibreCat-ID: 4172 | OA
K. A. Piegdon et al., “Tuning quantum-dot based photonic devices with liquid crystals,” Optics Express, vol. 18, no. 8, Art. no. 7946, 2010, doi: 10.1364/oe.18.007946.
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2011 | Journal Article | LibreCat-ID: 13563
W. G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann, “Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array,” Physical Review B, vol. 84, no. 11, 2011.
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2011 | Journal Article | LibreCat-ID: 13564
L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” Physical Review B, vol. 84, no. 11, 2011.
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2011 | Journal Article | LibreCat-ID: 13565
S. Müllegger et al., “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System,” ACS Nano, vol. 5, no. 8, pp. 6480–6486, 2011.
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2011 | Journal Article | LibreCat-ID: 13568
C. Mietze et al., “Band offsets in cubic GaN/AlN superlattices,” Physical Review B, vol. 83, no. 19, 2011.
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2011 | Journal Article | LibreCat-ID: 13570
S. Müllegger et al., “Asymmetric saddling of single porphyrin molecules on Au(111),” Physical Review B, vol. 83, no. 16, 2011.
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2011 | Journal Article | LibreCat-ID: 13571
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane adsorption on graphene from first principles including dispersion interaction,” Surface Science, vol. 605, pp. 746–749, 2011.
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2011 | Journal Article | LibreCat-ID: 13823
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, pp. 1751–1756, 2011.
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2011 | Journal Article | LibreCat-ID: 13825
S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “Barium titanate ground- and excited-state properties from first-principles calculations,” Physical Review B, vol. 83, no. 5, 2011.
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2011 | Journal Article | LibreCat-ID: 4543
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,” Ferroelectrics, vol. 419, no. 1, pp. 1–8, 2011, doi: 10.1080/00150193.2011.594396.
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2012 | Journal Article | LibreCat-ID: 15869
C. Wiebeler, R. Tautz, J. Feldmann, E. von Hauff, E. Da Como, and S. Schumacher, “Spectral Signatures of Polarons in Conjugated Co-polymers,” The Journal of Physical Chemistry B, pp. 4454–4460, 2012.
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2012 | Journal Article | LibreCat-ID: 15872
N. A. Montgomery et al., “Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules,” Physical Chemistry Chemical Physics, 2012.
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2012 | Conference Paper | LibreCat-ID: 15985
C. Reuter, M. Frantz, C. Lauter, H. Block, and T. Tröster, “Simulation and testing of hybrid structures consisting of press-hardened steel and CFRP,” presented at the 1st International Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS), Turin, Italy, 2012.
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2012 | Conference Paper | LibreCat-ID: 15987
C. Lauter, M. Frantz, J. P. Kohler, and T. Tröster, “Crash tests of hybrid structures consisting of sheet metal and local CFRP reinforcements,” presented at the 15th European Conference on Composite Materials (ECCM15), Venice, Italy, 2012.
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2012 | Journal Article | LibreCat-ID: 13531
C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” The Journal of Physical Chemistry C, vol. 116, pp. 24098–24106, 2012.
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2012 | Journal Article | LibreCat-ID: 13534
S. Wall et al., “Atomistic Picture of Charge Density Wave Formation at Surfaces,” Physical Review Letters, vol. 109, no. 18, 2012.
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2012 | Journal Article | LibreCat-ID: 13535
S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 59, no. 9, pp. 1925–1928, 2012.
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2012 | Journal Article | LibreCat-ID: 13536
A. Riefer, S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Linear and nonlinear optical response of LiNbO3 calculated from first principles,” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, pp. 1929–1933, 2012.
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2012 | Journal Article | LibreCat-ID: 13538
A. Riefer, S. Sanna, and W. G. Schmidt, “Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces,” Physical Review B, vol. 86, no. 12, 2012.
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2012 | Journal Article | LibreCat-ID: 13539
S. Rode et al., “Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy,” Physical Review B, vol. 86, no. 7, 2012.
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2012 | Journal Article | LibreCat-ID: 13541
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and W. G. Schmidt, “Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2,” Physical Review B, vol. 86, no. 6, 2012.
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2012 | Journal Article | LibreCat-ID: 13543
E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free phthalocyanine molecules and Au(110) substrates,” Surface Science, vol. 606, pp. 1120–1125, 2012.
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2012 | Journal Article | LibreCat-ID: 13545
M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, 2012.
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2012 | Journal Article | LibreCat-ID: 13546
A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response,” Physical Review B, vol. 85, no. 16, 2012.
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2012 | Journal Article | LibreCat-ID: 13548
P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” Surface Science, vol. 606, pp. 902–907, 2012.
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2012 | Journal Article | LibreCat-ID: 13560
R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the LiNbO3(0001) surface,” physica status solidi (c), vol. 9, no. 6, pp. 1361–1365, 2012.
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2012 | Journal Article | LibreCat-ID: 13820
W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012.
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2012 | Journal Article | LibreCat-ID: 3974 | OA
S. Schumacher et al., “Cavity-assisted emission of polarization-entangled photons from biexcitons in quantum dots with fine-structure splitting,” Optics Express, vol. 20, no. 5, pp. 5335–5342, 2012, doi: 10.1364/oe.20.005335.
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2012 | Journal Article | LibreCat-ID: 22953
M. Reichelt, A. Walther, and T. Meier, “Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping,” Journal of the Optical Society of America B, vol. 29, no. 2, Art. no. A36, 2012, doi: 10.1364/josab.29.000a36.
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2012 | Conference Paper | LibreCat-ID: 15986
B. Gorny et al., “Simulation and manufacturing of deep drawn parts reinforced by carbon fibre prepregs,” presented at the 1st International Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS), Turin, Italy, 2012.
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2013 | Book Chapter | LibreCat-ID: 18475
A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
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2013 | Journal Article | LibreCat-ID: 15866
V. Ardizzone et al., “Formation and control of Turing patterns in a coherent quantum fluid,” Scientific Reports, 2013.
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2013 | Journal Article | LibreCat-ID: 15867
R. Tautz et al., “Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length,” Journal of the American Chemical Society, pp. 4282–4290, 2013.
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2013 | Journal Article | LibreCat-ID: 15868
M. H. Luk et al., “Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching,” Physical Review B, 2013.
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2013 | Journal Article | LibreCat-ID: 15870
S. Ling, S. Schumacher, I. Galbraith, and M. J. Paterson, “Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes,” The Journal of Physical Chemistry C, pp. 6889–6895, 2013.
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2013 | Journal Article | LibreCat-ID: 13517
A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†,” Journal of Computational Chemistry, vol. 35, no. 1–2, pp. 1–17, 2013.
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2013 | Journal Article | LibreCat-ID: 13519
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
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2013 | Journal Article | LibreCat-ID: 13521
S. Sanna et al., “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” Physical Review B, vol. 88, 2013.
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2013 | Journal Article | LibreCat-ID: 13522
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013.
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2013 | Journal Article | LibreCat-ID: 13525 | OA
A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, 2013.
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2013 | Journal Article | LibreCat-ID: 13527
M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” Journal of Computational Chemistry, vol. 34, pp. 1035–1045, 2013.
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2013 | Journal Article | LibreCat-ID: 13528
B. M. George et al., “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13, 2013.
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