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4999 Publications


2017 | Journal Article | LibreCat-ID: 13427
Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing
D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13425
Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13416 | OA
Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
LibreCat | Files available | DOI | WoS
 

2017 | Journal Article | LibreCat-ID: 13419
Optically excited structural transition in atomic wires on surfaces at the quantum limit
T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.
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2017 | Journal Article | LibreCat-ID: 13421
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
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13415
Si(775)-Au atomic chains: Geometry, optical properties, and spin order
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).
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2017 | Journal Article | LibreCat-ID: 13422
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13417
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
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2017 | Journal Article | LibreCat-ID: 13414
Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides
A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13420
Current density analysis of electron transport through molecular wires in open quantum systems
D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
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2017 | Journal Article | LibreCat-ID: 13418
LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
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2017 | Journal Article | LibreCat-ID: 13412
New pyridinium based ionic dyes for the hydrogen evolution reaction
D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 3435
Polarization-entangled twin photons from two-photon quantum-dot emission
D. Heinze, A. Zrenner, S. Schumacher, Physical Review B (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13359
Creation and Manipulation of Stable Dark Solitons and Vortices in Microcavity Polariton Condensates
X. Ma, O.A. Egorov, S. Schumacher, Physical Review Letters 118 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13358
Enhanced columnar mesophase range through distortions in arene cores
J. Vollbrecht, C. Wiebeler, S. Schumacher, H. Bock, H.-S. Kitzerow, Molecular Crystals and Liquid Crystals (2017) 66–73.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13361
Controlling the optical spin Hall effect with light
O. Lafont, S.M.H. Luk, P. Lewandowski, N.H. Kwong, P.T. Leung, E. Galopin, A. Lemaitre, J. Tignon, S. Schumacher, E. Baudin, R. Binder, Applied Physics Letters (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13356
Vortex-vortex control in exciton-polariton condensates
X. Ma, S. Schumacher, Physical Review B 95 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 63040
Spin transfer and spin-orbit torques in in-plane magnetized (Ga,Mn)As tracks
L. Thevenard, B. Boutigny, N. Güsken, L. Becerra, C. Ulysse, S. Shihab, A. Lemaître, J.-V. Kim, V. Jeudy, C. Gourdon, Physical Review B 95 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13803
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 7481
Zn–VI quasiparticle gaps and optical spectra from many-body calculations
A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 

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