@article{13427,
  author       = {{Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero}},
  issn         = {{1948-7185}},
  journal      = {{The Journal of Physical Chemistry Letters}},
  pages        = {{727--732}},
  title        = {{{Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing}}},
  doi          = {{10.1021/acs.jpclett.6b02989}},
  year         = {{2017}},
}

@article{13425,
  author       = {{Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{12}},
  title        = {{{Electron paramagnetic resonance calculations for hydrogenated Si surfaces}}},
  doi          = {{10.1103/physrevb.95.125310}},
  volume       = {{95}},
  year         = {{2017}},
}

@article{13416,
  abstract     = {{The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples.}},
  author       = {{Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}},
  issn         = {{2475-9953}},
  journal      = {{Physical Review Materials}},
  number       = {{5}},
  publisher    = {{American Physical Society}},
  title        = {{{Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}}},
  doi          = {{10.1103/PhysRevMaterials.1.054406}},
  volume       = {{1}},
  year         = {{2017}},
}

@article{13419,
  author       = {{Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and von der Linde, D. and Bovensiepen, U. and Horn-von Hoegen, M. and Wippermann, S. and Lücke, A. and Sanna, S. and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  issn         = {{0028-0836}},
  journal      = {{Nature}},
  pages        = {{207--211}},
  title        = {{{Optically excited structural transition in atomic wires on surfaces at the quantum limit}}},
  doi          = {{10.1038/nature21432}},
  volume       = {{544}},
  year         = {{2017}},
}

@article{13421,
  author       = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{15}},
  title        = {{{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}}},
  doi          = {{10.1103/physrevb.95.155310}},
  volume       = {{95}},
  year         = {{2017}},
}

@article{13415,
  author       = {{Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{2475-9953}},
  journal      = {{Physical Review Materials}},
  number       = {{5}},
  title        = {{{Si(775)-Au atomic chains: Geometry, optical properties, and spin order}}},
  doi          = {{10.1103/physrevmaterials.1.055002}},
  volume       = {{1}},
  year         = {{2017}},
}

@article{13422,
  author       = {{Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  pages        = {{1752--1761}},
  title        = {{{[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus}}},
  doi          = {{10.1002/jcc.24798}},
  year         = {{2017}},
}

@article{13417,
  author       = {{Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  pages        = {{2276--2282}},
  title        = {{{Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}}},
  doi          = {{10.1002/jcc.24878}},
  year         = {{2017}},
}

@article{13414,
  author       = {{Riefer, A. and Schmidt, Wolf Gero}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{23}},
  title        = {{{Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides}}},
  doi          = {{10.1103/physrevb.96.235206}},
  volume       = {{96}},
  year         = {{2017}},
}

@article{13420,
  author       = {{Nozaki, Daijiro and Schmidt, Wolf Gero}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  pages        = {{1685--1692}},
  title        = {{{Current density analysis of electron transport through molecular wires in open quantum systems}}},
  doi          = {{10.1002/jcc.24812}},
  volume       = {{38}},
  year         = {{2017}},
}

@article{13418,
  author       = {{Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{0953-8984}},
  journal      = {{Journal of Physics: Condensed Matter}},
  title        = {{{LiNbO3 surfaces from a microscopic perspective}}},
  doi          = {{10.1088/1361-648x/aa818d}},
  year         = {{2017}},
}

@article{13412,
  author       = {{Konieczna, Dagny D. and Biller, Harry and Witte, Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René}},
  issn         = {{0040-4020}},
  journal      = {{Tetrahedron}},
  pages        = {{142--149}},
  title        = {{{New pyridinium based ionic dyes for the hydrogen evolution reaction}}},
  doi          = {{10.1016/j.tet.2017.11.053}},
  year         = {{2017}},
}

@article{13359,
  author       = {{Ma, Xuekai and Egorov, Oleg A. and Schumacher, Stefan}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  number       = {{15}},
  title        = {{{Creation and Manipulation of Stable Dark Solitons and Vortices in Microcavity Polariton Condensates}}},
  doi          = {{10.1103/physrevlett.118.157401}},
  volume       = {{118}},
  year         = {{2017}},
}

@article{13358,
  author       = {{Vollbrecht, Joachim and Wiebeler, Christian and Schumacher, Stefan and Bock, Harald and Kitzerow, Heinz-Siegfried}},
  issn         = {{1542-1406}},
  journal      = {{Molecular Crystals and Liquid Crystals}},
  pages        = {{66--73}},
  title        = {{{Enhanced columnar mesophase range through distortions in arene cores}}},
  doi          = {{10.1080/15421406.2017.1284387}},
  year         = {{2017}},
}

@article{13361,
  author       = {{Lafont, O. and Luk, S. M. H. and Lewandowski, P. and Kwong, N. H. and Leung, P. T. and Galopin, E. and Lemaitre, A. and Tignon, J. and Schumacher, Stefan and Baudin, E. and Binder, R.}},
  issn         = {{0003-6951}},
  journal      = {{Applied Physics Letters}},
  title        = {{{Controlling the optical spin Hall effect with light}}},
  doi          = {{10.1063/1.4975681}},
  year         = {{2017}},
}

@article{13356,
  author       = {{Ma, Xuekai and Schumacher, Stefan}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{23}},
  title        = {{{Vortex-vortex control in exciton-polariton condensates}}},
  doi          = {{10.1103/physrevb.95.235301}},
  volume       = {{95}},
  year         = {{2017}},
}

@article{13803,
  author       = {{Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and Colonna, N and Carnimeo, I and Dal Corso, A and de Gironcoli, S and Delugas, P and DiStasio, R A and Ferretti, A and Floris, A and Fratesi, G and Fugallo, G and Gebauer, R and Gerstmann, Uwe and Giustino, F and Gorni, T and Jia, J and Kawamura, M and Ko, H-Y and Kokalj, A and Küçükbenli, E and Lazzeri, M and Marsili, M and Marzari, N and Mauri, F and Nguyen, N L and Nguyen, H-V and Otero-de-la-Roza, A and Paulatto, L and Poncé, S and Rocca, D and Sabatini, R and Santra, B and Schlipf, M and Seitsonen, A P and Smogunov, A and Timrov, I and Thonhauser, T and Umari, P and Vast, N and Wu, X and Baroni, S}},
  issn         = {{0953-8984}},
  journal      = {{Journal of Physics: Condensed Matter}},
  number       = {{46}},
  title        = {{{Advanced capabilities for materials modelling with Quantum ESPRESSO}}},
  doi          = {{10.1088/1361-648x/aa8f79}},
  volume       = {{29}},
  year         = {{2017}},
}

@article{7481,
  abstract     = {{The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the G0W0 (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.}},
  author       = {{Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev, Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt, Wolf Gero}},
  issn         = {{1361-648X}},
  journal      = {{Journal of Physics: Condensed Matter}},
  number       = {{21}},
  publisher    = {{IOP Publishing}},
  title        = {{{Zn–VI quasiparticle gaps and optical spectra from many-body calculations}}},
  doi          = {{10.1088/1361-648x/aa6b2a}},
  volume       = {{29}},
  year         = {{2017}},
}

@article{13289,
  author       = {{Yulin, A. and Driben, R. and Meier, Torsten}},
  issn         = {{2469-9926}},
  journal      = {{Physical Review A}},
  number       = {{3}},
  title        = {{{Bloch oscillations and resonant radiation of light propagating in arrays of nonlinear fibers with high-order dispersion}}},
  doi          = {{10.1103/physreva.96.033827}},
  volume       = {{96}},
  year         = {{2017}},
}

@article{13332,
  author       = {{Podzimski, Reinold and Duc, Huynh Thanh and Meier, Torsten}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{20}},
  title        = {{{Anisotropic excitons and their contributions to shift current transients in bulk GaAs}}},
  doi          = {{10.1103/physrevb.96.205201}},
  volume       = {{96}},
  year         = {{2017}},
}