@articleRiefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017, title=Zn–VI quasiparticle gaps and optical spectra from many-body calculations, volume=29, DOI=10.1088/1361-648x/aa6b2a, number=21215702, journal=Journal of Physics: Condensed Matter, publisher=IOP Publishing, 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, year=2017 

@articleKonieczna_Biller_Witte_Schmidt_Neuba_Wilhelm_2017, title=New pyridinium based ionic dyes for the hydrogen evolution reaction, DOI=10.1016/j.tet.2017.11.053, journal=Tetrahedron, author=Konieczna, Dagny D. and Biller, Harry and Witte, Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René, year=2017, pages=142–149 

@articleRiefer_Schmidt_2017, title=Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides, volume=96, DOI=10.1103/physrevb.96.235206, number=23, journal=Physical Review B, author=Riefer, A. and Schmidt, Wolf Gero, year=2017 

@articleBraun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title=Si(775)-Au atomic chains: Geometry, optical properties, and spin order, volume=1, DOI=10.1103/physrevmaterials.1.055002, number=5, journal=Physical Review Materials, author=Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero, year=2017 

@articleFriedrich_Schmidt_Schindlmayr_Sanna_2017, title=Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory, volume=1, DOI=10.1103/PhysRevMaterials.1.054406, number=5054406, journal=Physical Review Materials, publisher=American Physical Society, author=Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone, year=2017 

@articleLücke_Gerstmann_Kühne_Schmidt_2017, title=Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition, DOI=10.1002/jcc.24878, journal=Journal of Computational Chemistry, author=Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero, year=2017, pages=2276–2282 

@articleSanna_Schmidt_2017, title=LiNbO3 surfaces from a microscopic perspective, DOI=10.1088/1361-648x/aa818d, number=413001, journal=Journal of Physics: Condensed Matter, author=Sanna, Simone and Schmidt, Wolf Gero, year=2017 

@articleFrigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Miksi Trontl_Avigo_Zhou_Ligges_et al._2017, title=Optically excited structural transition in atomic wires on surfaces at the quantum limit, volume=544, DOI=10.1038/nature21432, journal=Nature, author=Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Miksi Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al., year=2017, pages=207–211 

@articleNozaki_Schmidt_2017, title=Current density analysis of electron transport through molecular wires in open quantum systems, volume=38, DOI=10.1002/jcc.24812, journal=Journal of Computational Chemistry, author=Nozaki, Daijiro and Schmidt, Wolf Gero, year=2017, pages=1685–1692 

@articleWitte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017, title=[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus, DOI=10.1002/jcc.24798, journal=Journal of Computational Chemistry, author=Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja, year=2017, pages=1752–1761 

@articleTebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et al._2017, title=On-Surface Site-Selective Cyclization of Corrole Radicals, DOI=10.1021/acsnano.7b00766, journal=ACS Nano, author=Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al., year=2017, pages=3383–3391 

@articleAldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title=X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization, volume=121, DOI=10.1021/acs.jpcc.6b09935, journal=The Journal of Physical Chemistry C, author=Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al., year=2017, pages=2192–2200 

@articleRohrmüller_Schmidt_Gerstmann_2017, title=Electron paramagnetic resonance calculations for hydrogenated Si surfaces, volume=95, DOI=10.1103/physrevb.95.125310, number=12, journal=Physical Review B, author=Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe, year=2017 

@articleEdler_Miccoli_Stöckmann_Pfnür_Braun_Neufeld_Sanna_Schmidt_Tegenkamp_2017, title=Tuning the conductivity along atomic chains by selective chemisorption, volume=95, DOI=10.1103/physrevb.95.125409, number=12, journal=Physical Review B, author=Edler, F. and Miccoli, I. and Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C., year=2017 

@articleNozaki_Lücke_Schmidt_2017, 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, journal=The Journal of Physical Chemistry Letters, author=Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero, year=2017, pages=727–732 

@articleLandmann_Rauls_Schmidt_2017, title=Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGxN/AlyGyNcomposites, DOI=10.1103/physrevb.95.155310, journal=Physical Review B, author=Landmann, M. and Rauls, E. and Schmidt, Wolf Gero, year=2017 

@articleFriedrich_Schmidt_Schindlmayr_Sanna_2017, title=Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory, volume=1, DOI=10.1103/PhysRevMaterials.1.034401, number=3034401, journal=Physical Review Materials, publisher=American Physical Society, author=Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone, year=2017 

@articleSchmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title=Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory, volume=2017, DOI=10.1155/2017/3981317, number=3981317, journal=Advances in Materials Science and Engineering, publisher=Hindawi, author=Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno, year=2017 

@articleLiebhaber_Halbig_Bass_Geurts_Neufeld_Sanna_Schmidt_Speiser_Räthel_Chandola_et al._2016, title=Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations, volume=94, DOI=10.1103/physrevb.94.235304, number=23, journal=Physical Review B, author=Liebhaber, M. and Halbig, B. and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Speiser, E. and Räthel, J. and Chandola, S. and et al., year=2016 

@articleRiefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title=LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects, volume=93, DOI=10.1103/PhysRevB.93.075205, number=7075205, journal=Physical Review B, publisher=American Physical Society, author=Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero, year=2016