Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A.,https://doi.org/10.1088/1361-648x/aa6b2a__Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter, 29(21).https://doi.org/10.1088/1361-648x/aa6b2a 

Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., &; Wilhelm, R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron, 142–149.https://doi.org/10.1016/j.tet.2017.11.053 

Riefer, A., &; Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B, 96(23).https://doi.org/10.1103/physrevb.96.235206 

Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., &; Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials, 1(5).https://doi.org/10.1103/physrevmaterials.1.055002 

Friedrich, M., Schmidt, W. G., Schindlmayr, A., &; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5).https://doi.org/10.1103/PhysRevMaterials.1.054406 

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282.https://doi.org/10.1002/jcc.24878 

Sanna, S., &; Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter.https://doi.org/10.1088/1361-648x/aa818d 

Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A.,https://doi.org/10.1038/nature21432__Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211.https://doi.org/10.1038/nature21432 

Nozaki, D., &; Schmidt, W. G. (2017). Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry, 38, 1685–1692.https://doi.org/10.1002/jcc.24812 

Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &; Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761.https://doi.org/10.1002/jcc.24798 

Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M.,https://doi.org/10.1021/acsnano.7b00766__Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391.https://doi.org/10.1021/acsnano.7b00766 

Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S.,https://doi.org/10.1021/acs.jpcc.6b09935__Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200.https://doi.org/10.1021/acs.jpcc.6b09935 

Rohrmüller, M., Schmidt, W. G., &; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12).https://doi.org/10.1103/physrevb.95.125310 

Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S.,https://doi.org/10.1103/physrevb.95.125409__Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12).https://doi.org/10.1103/physrevb.95.125409 

Nozaki, D., Lücke, A., &; Schmidt, W. G. (2017). 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, 727–732.https://doi.org/10.1021/acs.jpclett.6b02989 

Landmann, M., Rauls, E., &; Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGxN/AlyGyNcomposites. Physical Review B.https://doi.org/10.1103/physrevb.95.155310 

Friedrich, M., Schmidt, W. G., Schindlmayr, A., &; Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3).https://doi.org/10.1103/PhysRevMaterials.1.034401 

Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering, 2017.https://doi.org/10.1155/2017/3981317 

Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S.,https://doi.org/10.1103/physrevb.94.235304__Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B, 94(23).https://doi.org/10.1103/physrevb.94.235304 

Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7).https://doi.org/10.1103/PhysRevB.93.075205