Friedrich, M., Schmidt, W. G., Schindlmayr, A., &; Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials, 2(1).https://doi.org/10.1103/PhysRevMaterials.2.019902 
LibreCat: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J.,https://doi.org/10.1103/physrevb.97.035412__Sanna, S. (2018). Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B, 97(3).https://doi.org/10.1103/physrevb.97.035412 
LibreCat: /record/13411
DOI: 10.1103/physrevb.97.035412

Seino, K., Sanna, S., &; Schmidt, W. G. (2018). Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science, 667, 101–104.https://doi.org/10.1016/j.susc.2017.10.005 
LibreCat: /record/13413
DOI: 10.1016/j.susc.2017.10.005

Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., &; Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16).https://doi.org/10.1103/physrevb.97.165421 
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421

Esser, N., &; Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (b), 256, Article 1800314.https://doi.org/10.1002/pssb.201800314 
LibreCat: /record/17065
DOI: 10.1002/pssb.201800314

Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., &; Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications, 9, Article 2890.https://doi.org/10.1038/s41467-018-05229-x 
LibreCat: /record/10018
DOI: 10.1038/s41467-018-05229-x

Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716.https://doi.org/10.1002/jcc.25641 
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Mamiyev, Z., Lichtenstein, T., Tegenkamp, C., Braun, C., Schmidt, W. G., Sanna, S., &; Pfnür, H. (2018). Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials, 2(6).https://doi.org/10.1103/physrevmaterials.2.066002 
LibreCat: /record/13406
DOI: 10.1103/physrevmaterials.2.066002

Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., Dyakonov, V., &; Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B, 98(19).https://doi.org/10.1103/physrevb.98.195204 
LibreCat: /record/13403
DOI: 10.1103/physrevb.98.195204

Braun, C., Gerstmann, U., &; Schmidt, W. G. (2018). Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B, 98(12).https://doi.org/10.1103/physrevb.98.121402 
LibreCat: /record/13404
DOI: 10.1103/physrevb.98.121402

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 
LibreCat: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

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 
LibreCat: /record/13412
DOI: 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 
LibreCat: /record/13414
DOI: 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 
LibreCat: /record/13415
DOI: 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 
LibreCat: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

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 
LibreCat: /record/13417
DOI: 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 
LibreCat: /record/13418
DOI: 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 
LibreCat: /record/13419
DOI: 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 
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

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, 95(15).https://doi.org/10.1103/physrevb.95.155310 
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310