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

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 
LibreCat: /record/13422
DOI: 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 
LibreCat: /record/13423
DOI: 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 
LibreCat: /record/13424
DOI: 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 
LibreCat: /record/13425
DOI: 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 
LibreCat: /record/13426
DOI: 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 
LibreCat: /record/13427
DOI: 10.1021/acs.jpclett.6b02989

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 
LibreCat: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

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 
LibreCat: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M.,https://doi.org/10.1088/1361-648x/aa8f79__Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46).https://doi.org/10.1088/1361-648x/aa8f79 
LibreCat: /record/13803
DOI: 10.1088/1361-648x/aa8f79

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 
LibreCat: /record/13458
DOI: 10.1103/physrevb.94.235304

Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H.,https://doi.org/10.1039/c6cp05661j__Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902.https://doi.org/10.1039/c6cp05661j 
LibreCat: /record/13459
DOI: 10.1039/c6cp05661j

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 
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

Friedrich, M., Schindlmayr, A., Schmidt, W. G., &; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B, 253(4), 683–689.https://doi.org/10.1002/pssb.201552576 
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

Timmer, F., Oelke, R., Dues, C., Sanna, S., Schmidt, W. G., Franz, M.,https://doi.org/10.1103/physrevb.94.205431__Wollschläger, J. (2016). Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B, 94(20).https://doi.org/10.1103/physrevb.94.205431 
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G.,https://doi.org/10.1021/acs.inorgchem.6b01704__Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706.https://doi.org/10.1021/acs.inorgchem.6b01704 
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M.,https://doi.org/10.1002/jcc.24439__Herres-Pawlis, S. (2016). Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192.https://doi.org/10.1002/jcc.24439 
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

Speiser, E., Esser, N., Wippermann, S., &; Schmidt, W. G. (2016). Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B, 94(7).https://doi.org/10.1103/physrevb.94.075417 
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &; Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580.https://doi.org/10.1021/acs.jpcb.6b03598 
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., &; Sokolowski, M. (2016). Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. The Journal of Physical Chemistry C, 10, 11926–11937.https://doi.org/10.1021/acs.jpcc.6b01956 
LibreCat: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., &; Esser, N. (2016). Grand canonical Peierls transition in In/Si(111). Physical Review B, 93(24).https://doi.org/10.1103/physrevb.93.241407 
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407

Sanna, S., Dues, C., Schmidt, W. G., Timmer, F., Wollschläger, J., Franz, M.,https://doi.org/10.1103/physrevb.93.195407__Dähne, M. (2016). Rare-earth silicide thin films on the Si(111) surface. Physical Review B, 93(19).https://doi.org/10.1103/physrevb.93.195407 
LibreCat: /record/13485
DOI: 10.1103/physrevb.93.195407

Witte, M., Gerstmann, U., Neuba, A., Henkel, G., &; Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37, 1005–1018.https://doi.org/10.1002/jcc.24289 
LibreCat: /record/13487
DOI: 10.1002/jcc.24289

Miccoli, I., Edler, F., Pfnür, H., Appelfeller, S., Dähne, M., Holtgrewe, K.,https://doi.org/10.1103/physrevb.93.125412__Tegenkamp, C. (2016). Atomic size effects studied by transport in single silicide nanowires. Physical Review B.https://doi.org/10.1103/physrevb.93.125412 
LibreCat: /record/13488
DOI: 10.1103/physrevb.93.125412

Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B., Elemans, J. A. A. W.,https://doi.org/10.1002/anie.201508404__Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition, 2350–2355.https://doi.org/10.1002/anie.201508404 
LibreCat: /record/13491
DOI: 10.1002/anie.201508404

Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G.,https://doi.org/10.1088/0957-4484/27/2/025704__Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology, 27.https://doi.org/10.1088/0957-4484/27/2/025704 
LibreCat: /record/13492
DOI: 10.1088/0957-4484/27/2/025704

Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H.,https://doi.org/10.1039/c6cp05661j__Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902.https://doi.org/10.1039/c6cp05661j 
LibreCat: /record/13815
DOI: 10.1039/c6cp05661j

Yeom, H. W., Oh, D. M., Wippermann, S., &; Schmidt, W. G. (2016). Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano, 10, 810–814.https://doi.org/10.1021/acsnano.5b05925 
LibreCat: /record/13816
DOI: 10.1021/acsnano.5b05925

Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., Yu, H., Wang, Y., &; Zhang, H. (2016). Vibrational properties of LiNb1xTaxO3 mixed crystals. Physical Review B.https://doi.org/10.1103/physrevb.93.184305 
LibreCat: /record/10026
DOI: 10.1103/physrevb.93.184305

Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter, 27(38).https://doi.org/10.1088/0953-8984/27/38/385402 
LibreCat: /record/10030
DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S.,https://doi.org/10.1103/physrevb.92.220418__Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22).https://doi.org/10.1103/physrevb.92.220418 
LibreCat: /record/13493
DOI: 10.1103/physrevb.92.220418