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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

Aldahhak, H., Schmidt, W. G., &; Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science, 278–281.https://doi.org/10.1016/j.susc.2015.01.013 

Aldahhak, H., Rauls, E., &; Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science, 260–265.https://doi.org/10.1016/j.susc.2015.03.007 

Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A.,https://doi.org/10.1103/physrevb.92.085426__Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B, 92(8).https://doi.org/10.1103/physrevb.92.085426 

Baghbanpourasl, A., Schmidt, W. G., Denk, M., Cobet, C., Hohage, M., Zeppenfeld, P., &; Hingerl, K. (2015). Water adsorbate influence on the Cu(110) surface optical response. Surface Science, 641, 231–236.https://doi.org/10.1016/j.susc.2015.07.020 

Rohrmüller, M., Hoffmann, A., Thierfelder, C., Herres-Pawlis, S., &; Schmidt, W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations. Journal of Computational Chemistry, 36(21–22), 1672–1685.https://doi.org/10.1002/jcc.23983 

Thissen, P., Fuchs, E., Roodenko, K., Peixoto, T., Batchelor, B., Smith, D.,https://doi.org/10.1021/acs.jpcc.5b03816__Chabal, Y. (2015). Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C, 119, 16947–16953.https://doi.org/10.1021/acs.jpcc.5b03816 

Lücke, A., Schmidt, W. G., Rauls, E., Ortmann, F., &; Gerstmann, U. (2015). Influence of Structural Defects and Oxidation onto Hole Conductivity in HT. The Journal of Physical Chemistry B, 119, 6481–6491.https://doi.org/10.1021/acs.jpcb.5b03615 

Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G.,https://doi.org/10.1103/physrevb.91.195441__Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19).https://doi.org/10.1103/physrevb.91.195441 

Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., &; Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics, 17, 8776–8783.https://doi.org/10.1039/c4cp05271d 

Sanna, S., Dues, C., &; Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science, 103, 145–150.https://doi.org/10.1016/j.commatsci.2015.03.025 

Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., &; Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics, 17, 8776–8783.https://doi.org/10.1039/c4cp05271d 

Sanson, A., Zaltron, A., Argiolas, N., Sada, C., Bazzan, M., Schmidt, W. G., &; Sanna, S. (2015). Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B, 91.https://doi.org/10.1103/physrevb.91.094109 

Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &; Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B, 91.https://doi.org/10.1103/physrevb.91.035302 

Neuba, A., Rohrmüller, M., Hölscher, R., Schmidt, W. G., &; Henkel, G. (2015). A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta, 430, 225–238.https://doi.org/10.1016/j.ica.2015.03.015 

Oreshnikov, I., Driben, R., &; Yulin, A. V. (2015). Interaction of high-order solitons with external dispersive waves. Optics Letters, Article 5554.https://doi.org/10.1364/ol.40.005554 

Hölscher, R., Schmidt, W. G., &; Sanna, S. (2014). Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C, 10213–10220.https://doi.org/10.1021/jp502936f 

Guo, Q., Paulheim, A., Sokolowski, M., Aldahhak, H., Rauls, E., &; Schmidt, W. G. (2014). Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C, 118, 29911–29918.https://doi.org/10.1021/jp509663s 

Oh, D. M., Wippermann, S., Schmidt, W. G., &; Yeom, H. W. (2014). Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B, 90(15).https://doi.org/10.1103/physrevb.90.155432 

Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt, W. G., &; Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). Journal of Computational Chemistry, 35(29–30), 2146–2161.https://doi.org/10.1002/jcc.23740 

Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., &; Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1xO2hybrid oxides. Journal of Physics: Condensed Matter, 26.https://doi.org/10.1088/0953-8984/26/25/253201 

Sanna, S., Schmidt, W. G., &; Thissen, P. (2014). Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001). The Journal of Physical Chemistry C, 118, 8007–8013.https://doi.org/10.1021/jp500170t 

Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., &; Schmidt, W. G. (2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B, 89(16).https://doi.org/10.1103/physrevb.89.165431 

Li, Y., Schmidt, W. G., &; Sanna, S. (2014). IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B, 89(9).https://doi.org/10.1103/physrevb.89.094111 

Sanna, S., Hölscher, R., &; Schmidt, W. G. (2014). Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. Applied Surface Science, 70–78.https://doi.org/10.1016/j.apsusc.2014.01.104 

Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., &; Kühnle, A. (2014). Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B, 89(7).https://doi.org/10.1103/physrevb.89.075403 

Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J.,https://doi.org/10.1007/978-3-319-02165-2_8__Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, &; M. M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13 (pp. 93–104). Cham: Springer.https://doi.org/10.1007/978-3-319-02165-2_8 

Jesser, A., Rohrmüller, M., Schmidt, W. G., &; Herres-Pawlis, S. (2013). Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory. Journal of Computational Chemistry, 35(1–2), 1–17.https://doi.org/10.1002/jcc.23449 

Frigge, T., Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F.,https://doi.org/10.1103/physrevlett.111.149602__Horn-von Hoegen, M. (2013). Friggeet al.Reply: Physical Review Letters, 111, 149602.https://doi.org/10.1103/physrevlett.111.149602 

Riefer, A., Sanna, S., &; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics, 447, 78–85.https://doi.org/10.1080/00150193.2013.821904 

Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi, K.,https://doi.org/10.1103/physrevb.88.115422__Kühnle, A. (2013). Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. Physical Review B, 88.https://doi.org/10.1103/physrevb.88.115422 

Aldahhak, H., Schmidt, W. G., &; Rauls, E. (2013). Adsorption of PTCDA on NaCl(100) and KCl(100). Surface Science, 617, 242–248.https://doi.org/10.1016/j.susc.2013.08.003 

Longo, R. C., Cho, K., Schmidt, W. G., Chabal, Y. J., &; Thissen, P. (2013). Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. Advanced Functional Materials, 23, 3471–3477.https://doi.org/10.1002/adfm.201202808 

Riefer, A., Sanna, S., Schindlmayr, A., &; Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B, 87(19).https://doi.org/10.1103/PhysRevB.87.195208 

Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer, A.,https://doi.org/10.1039/c2ce26388b__Mattay, J. (2013). Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. CrystEngComm, 15(21).https://doi.org/10.1039/c2ce26388b 

Rohrmüller, M., Herres-Pawlis, S., Witte, M., &; Schmidt, W. G. (2013). Bis-;c-oxo and ;c-;72:;72-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. Journal of Computational Chemistry, 34, 1035–1045.https://doi.org/10.1002/jcc.23230 

George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L.,https://doi.org/10.1103/physrevlett.110.136803__Gerstmann, U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. Physical Review Letters, 110(13).https://doi.org/10.1103/physrevlett.110.136803 

Riefer, A., Sanna, S., &; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics, 447, 78–85.https://doi.org/10.1080/00150193.2013.821904 

Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M., Widhalm, A., &; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. Ferroelectrics, 447(1), 63–68.https://doi.org/10.1080/00150193.2013.821893 

Landmann, M., Rauls, E., Schmidt, W. G., Röppischer, M., Cobet, C., Esser, N., Schupp, T., As, D. J., Feneberg, M., &; Goldhahn, R. (2013). Transition energies and direct-indirect band gap crossing in zinc-blende AlxGxN. Physical Review B, 87(19).https://doi.org/10.1103/physrevb.87.195210 

Schmidt, C., Breuer, T., Wippermann, S., Schmidt, W. G., &; Witte, G. (2012). Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. The Journal of Physical Chemistry C, 116, 24098–24106.https://doi.org/10.1021/jp307316r 

Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., Hanisch-Blicharski, A.,https://doi.org/10.1103/physrevlett.109.186101__Horn-von Hoegen, M. (2012). Atomistic Picture of Charge Density Wave Formation at Surfaces. Physical Review Letters, 109(18).https://doi.org/10.1103/physrevlett.109.186101 

Sanna, S., &; Schmidt, W. G. (2012). Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, 59(9), 1925–1928.https://doi.org/10.1109/tuffc.2012.2408 

Riefer, A., Sanna, S., Gavrilenko, A. V., &; Schmidt, W. G. (2012). Linear and nonlinear optical response of LiNbO3 calculated from first principles. IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, 59(9), 1929–1933.https://doi.org/10.1109/tuffc.2012.2409 

Riefer, A., Sanna, S., &; Schmidt, W. G. (2012). Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. Physical Review B, 86(12).https://doi.org/10.1103/physrevb.86.125410 

Rode, S., Hölscher, R., Sanna, S., Klassen, S., Kobayashi, K., Yamada, H.,https://doi.org/10.1103/physrevb.86.075468__Kühnle, A. (2012). Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. Physical Review B, 86(7).https://doi.org/10.1103/physrevb.86.075468 

Landmann, M., Köhler, T., Köppen, S., Rauls, E., Frauenheim, T., &; Schmidt, W. G. (2012). Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. Physical Review B, 86(6).https://doi.org/10.1103/physrevb.86.064201 

Thissen, P., Peixoto, T., Longo, R. C., Peng, W., Schmidt, W. G., Cho, K., &; Chabal, Y. J. (2012). Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. Journal of the American Chemical Society, 134, 8869–8874.https://doi.org/10.1021/ja300270w 

Rauls, E., Schmidt, W. G., Pertram, T., &; Wandelt, K. (2012). Interplay between metal-free phthalocyanine molecules and Au(110) substrates. Surface Science, 606, 1120–1125.https://doi.org/10.1016/j.susc.2012.03.010 

Landmann, M., Rauls, E., &; Schmidt, W. G. (2012). The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter, 24.https://doi.org/10.1088/0953-8984/24/19/195503 

Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., &; Mattay, J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B, 85(16).https://doi.org/10.1103/physrevb.85.165202