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896 Publications


2017 | Journal Article | LibreCat-ID: 13416 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat | Files available | DOI | WoS
 

2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.
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2017 | Journal Article | LibreCat-ID: 13418
S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.
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2017 | Journal Article | LibreCat-ID: 13419
T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017.
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2017 | Journal Article | LibreCat-ID: 13420
D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017.
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2017 | Journal Article | LibreCat-ID: 13421
M. Landmann, E. Rauls, and W. G. Schmidt, “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, vol. 95, no. 15, 2017.
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2017 | Journal Article | LibreCat-ID: 13422
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017.
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2017 | Journal Article | LibreCat-ID: 13423
S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017.
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2017 | Journal Article | LibreCat-ID: 13424
H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017.
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2017 | Journal Article | LibreCat-ID: 13425
M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017.
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2017 | Journal Article | LibreCat-ID: 13426
F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017.
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2017 | Journal Article | LibreCat-ID: 13427
D. Nozaki, A. Lücke, and W. G. Schmidt, “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, pp. 727–732, 2017.
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2017 | Journal Article | LibreCat-ID: 10021 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017.
LibreCat | Files available | DOI | WoS
 

2017 | Journal Article | LibreCat-ID: 10023 | OA
F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, 2017.
LibreCat | Files available | DOI | WoS
 

2017 | Journal Article | LibreCat-ID: 13803
P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, 2017.
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2017 | Journal Article | LibreCat-ID: 13359
X. Ma, O. A. Egorov, and S. Schumacher, “Creation and Manipulation of Stable Dark Solitons and Vortices in Microcavity Polariton Condensates,” Physical Review Letters, vol. 118, no. 15, Art. no. 157401, 2017, doi: 10.1103/physrevlett.118.157401.
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2017 | Journal Article | LibreCat-ID: 13356
X. Ma and S. Schumacher, “Vortex-vortex control in exciton-polariton condensates,” Physical Review B, vol. 95, no. 23, Art. no. 235301, 2017, doi: 10.1103/physrevb.95.235301.
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2017 | Journal Article | LibreCat-ID: 13358
J. Vollbrecht, C. Wiebeler, S. Schumacher, H. Bock, and H.-S. Kitzerow, “Enhanced columnar mesophase range through distortions in arene cores,” Molecular Crystals and Liquid Crystals, pp. 66–73, 2017, doi: 10.1080/15421406.2017.1284387.
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2017 | Journal Article | LibreCat-ID: 40389
L. Beltran et al., “Orbital angular momentum modes of high-gain parametric down-conversion,” Journal of Optics, vol. 19, no. 4, Art. no. 044005, 2017, doi: 10.1088/2040-8986/aa600f.
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2017 | Journal Article | LibreCat-ID: 40391
S. N. Balybin, P. Sharapova, and O. V. Tikhonova, “Coherent control of atomic qubits by non-classical light,” The European Physical Journal D, vol. 71, no. 5, Art. no. 109, 2017, doi: 10.1140/epjd/e2017-70712-y.
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