@articleFriedrich_Schmidt_Schindlmayr_Sanna_2018, title=Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)], volume=2, DOI=10.1103/PhysRevMaterials.2.019902, number=1019902, journal=Physical Review Materials, publisher=American Physical Society, author=Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone, year=2018 

@articleHalbig_Liebhaber_Bass_Geurts_Speiser_Räthel_Chandola_Esser_Krenz_Neufeld_et al._2018, title=Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction, volume=97, DOI=10.1103/physrevb.97.035412, number=3, journal=Physical Review B, author=Halbig, B. and Liebhaber, M. and Bass, U. and Geurts, J. and Speiser, E. and Räthel, J. and Chandola, S. and Esser, N. and Krenz, Marvin and Neufeld, Sergej and et al., year=2018 

@articleSeino_Sanna_Schmidt_2018, title=Temperature stabilizes rough Au/Ge(001) surface reconstructions, volume=667, DOI=10.1016/j.susc.2017.10.005, journal=Surface Science, author=Seino, Kaori and Sanna, Simone and Schmidt, Wolf Gero, year=2018, pages=101–104 

@articleLichtenstein_Mamiyev_Braun_Sanna_Schmidt_Tegenkamp_Pfnür_2018, title=Probing quasi-one-dimensional band structures by plasmon spectroscopy, volume=97, DOI=10.1103/physrevb.97.165421, number=16, journal=Physical Review B, author=Lichtenstein, T. and Mamiyev, Z. and Braun, Christian and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H., year=2018 

@articleEsser_Schmidt_2018, title=Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution, DOI=10.1002/pssb.201800314, number=2561800314, journal=physica status solidi (b), author=Esser, Norbert and Schmidt, Wolf Gero, year=2018 

@articleSchmidt_Bühler_Heinrich_Allerbeck_Podzimski_Berghoff_Meier_Schmidt_Reichl_Wegscheider_et al._2018, title=Signatures of transient Wannier-Stark localization in bulk gallium arsenide, volume=9, DOI=10.1038/s41467-018-05229-x, number=2890, journal=Nature Communications, author=Schmidt, Claudia and Bühler, J. and Heinrich, A.-C. and Allerbeck, J. and Podzimski, R. and Berghoff, Daniel and Meier, Torsten and Schmidt, Wolf Gero and Reichl, C. and Wegscheider, W. and et al., year=2018 

@articleMüller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title=Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes, DOI=10.1002/jcc.25641, journal=Journal of Computational Chemistry, author=Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D., year=2018, pages=712–716 

@articleMamiyev_Lichtenstein_Tegenkamp_Braun_Schmidt_Sanna_Pfnür_2018, title=Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation, volume=2, DOI=10.1103/physrevmaterials.2.066002, number=6, journal=Physical Review Materials, author=Mamiyev, Z. and Lichtenstein, T. and Tegenkamp, C. and Braun, Christian and Schmidt, Wolf Gero and Sanna, S. and Pfnür, H., year=2018 

@articleBiktagirov_Schmidt_Gerstmann_Yavkin_Orlinskii_Baranov_Dyakonov_Soltamov_2018, title=Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC, volume=98, DOI=10.1103/physrevb.98.195204, number=19, journal=Physical Review B, author=Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe and Yavkin, Boris and Orlinskii, Sergei and Baranov, Pavel and Dyakonov, Vladimir and Soltamov, Victor, year=2018 

@articleBraun_Gerstmann_Schmidt_2018, title=Spin pairing versus spin chains at Si(553)-Au surfaces, volume=98, DOI=10.1103/physrevb.98.121402, number=12, journal=Physical Review B, author=Braun, Christian and Gerstmann, Uwe and Schmidt, Wolf Gero, year=2018 

@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 

@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, volume=95, DOI=10.1103/physrevb.95.155310, number=15, journal=Physical Review B, author=Landmann, M. and Rauls, E. and Schmidt, Wolf Gero, year=2017 

@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 

@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 

@articleGiannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et al._2017, title=Advanced capabilities for materials modelling with Quantum ESPRESSO, volume=29, DOI=10.1088/1361-648x/aa8f79, number=46465901, journal=Journal of Physics: Condensed Matter, author=Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al., 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 

@articlePaulheim_Marquardt_Sokolowski_Hochheim_Bredow_Aldahhak_Rauls_Schmidt_2016, title=Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces, volume=18, DOI=10.1039/c6cp05661j, journal=Physical Chemistry Chemical Physics, author=Paulheim, A. and Marquardt, C. and Sokolowski, M. and Hochheim, M. and Bredow, T. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero, year=2016, pages=32891–32902 

@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 

@articleFriedrich_Schindlmayr_Schmidt_Sanna_2016, title=LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles, volume=253, DOI=10.1002/pssb.201552576, number=4, journal=Physica Status Solidi B, publisher=Wiley-VCH, author=Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone, year=2016, pages=683–689 

@articleTimmer_Oelke_Dues_Sanna_Schmidt_Franz_Appelfeller_Dähne_Wollschläger_2016, title=Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111), volume=94, DOI=10.1103/physrevb.94.205431, number=20, journal=Physical Review B, author=Timmer, F. and Oelke, R. and Dues, C. and Sanna, S. and Schmidt, Wolf Gero and Franz, M. and Appelfeller, S. and Dähne, M. and Wollschläger, J., year=2016 

@articleVollmers_Müller_Hoffmann_Herres-Pawlis_Rohrmüller_Schmidt_Gerstmann_Bauer_2016, title=Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State, volume=55, DOI=10.1021/acs.inorgchem.6b01704, journal=Inorganic Chemistry, author=Vollmers, Nora Jenny and Müller, Patrick and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe and Bauer, Matthias, year=2016, pages=11694–11706 

@articleWitte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et al._2016, title=Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2, volume=37, DOI=10.1002/jcc.24439, number=23–24, journal=Journal of Computational Chemistry, author=Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and et al., year=2016, pages=2181–2192 

@articleSpeiser_Esser_Wippermann_Schmidt_2016, title=Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires, volume=94, DOI=10.1103/physrevb.94.075417, number=7, journal=Physical Review B, author=Speiser, E. and Esser, N. and Wippermann, S. and Schmidt, Wolf Gero, year=2016 

@articleLücke_Ortmann_Panhans_Sanna_Rauls_Gerstmann_Schmidt_2016, title=Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles, volume=120, DOI=10.1021/acs.jpcb.6b03598, journal=The Journal of Physical Chemistry B, author=Lücke, Andreas and Ortmann, Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe and Schmidt, Wolf Gero, year=2016, pages=5572–5580 

@articlePaulheim_Marquardt_Aldahhak_Rauls_Schmidt_Sokolowski_2016, title=Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces, volume=10, DOI=10.1021/acs.jpcc.6b01956, journal=The Journal of Physical Chemistry C, author=Paulheim, A. and Marquardt, C. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero and Sokolowski, M., year=2016, pages=11926–11937 

@articleJeckelmann_Sanna_Schmidt_Speiser_Esser_2016, title=Grand canonical Peierls transition in In/Si(111), volume=93, DOI=10.1103/physrevb.93.241407, number=24, journal=Physical Review B, author=Jeckelmann, Eric and Sanna, Simone and Schmidt, Wolf Gero and Speiser, Eugen and Esser, Norbert, year=2016 

@articleSanna_Dues_Schmidt_Timmer_Wollschläger_Franz_Appelfeller_Dähne_2016, title=Rare-earth silicide thin films on the Si(111) surface, volume=93, DOI=10.1103/physrevb.93.195407, number=19, journal=Physical Review B, author=Sanna, S. and Dues, C. and Schmidt, Wolf Gero and Timmer, F. and Wollschläger, J. and Franz, M. and Appelfeller, S. and Dähne, M., year=2016 

@articleWitte_Gerstmann_Neuba_Henkel_Schmidt_2016, title=Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2, volume=37, DOI=10.1002/jcc.24289, journal=Journal of Computational Chemistry, author=Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero, year=2016, pages=1005–1018 

@articleMiccoli_Edler_Pfnür_Appelfeller_Dähne_Holtgrewe_Sanna_Schmidt_Tegenkamp_2016, title=Atomic size effects studied by transport in single silicide nanowires, DOI=10.1103/physrevb.93.125412, journal=Physical Review B, author=Miccoli, I. and Edler, F. and Pfnür, H. and Appelfeller, S. and Dähne, M. and Holtgrewe, K. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C., year=2016 

@articleSchöfberger_Faschinger_Chattopadhyay_Bhakta_Mondal_Elemans_Müllegger_Tebi_Koch_Klappenberger_et al._2016, title=A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water, DOI=10.1002/anie.201508404, journal=Angewandte Chemie International Edition, author=Schöfberger, Wolfgang and Faschinger, Felix and Chattopadhyay, Samir and Bhakta, Snehadri and Mondal, Biswajit and Elemans, Johannes A. A. W. and Müllegger, Stefan and Tebi, Stefano and Koch, Reinhold and Klappenberger, Florian and et al., year=2016, pages=2350–2355 

@articleTebi_Aldahhak_Serrano_Schöfberger_Rauls_Schmidt_Koch_Müllegger_2016, title=Manipulation resolves non-trivial structure of corrole monolayer on Ag(111), volume=27, DOI=10.1088/0957-4484/27/2/025704, number=025704, journal=Nanotechnology, author=Tebi, Stefano and Aldahhak, Hazem and Serrano, Giulia and Schöfberger, Wolfgang and Rauls, Eva and Schmidt, Wolf Gero and Koch, Reinhold and Müllegger, Stefan, year=2016 

@articlePaulheim_Marquardt_Sokolowski_Hochheim_Bredow_Aldahhak_Rauls_Schmidt_2016, title=Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces, volume=18, DOI=10.1039/c6cp05661j, journal=Physical Chemistry Chemical Physics, author=Paulheim, A. and Marquardt, C. and Sokolowski, M. and Hochheim, M. and Bredow, T. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero, year=2016, pages=32891–32902 

@articleYeom_Oh_Wippermann_Schmidt_2016, title=Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array, volume=10, DOI=10.1021/acsnano.5b05925, journal=ACS Nano, author=Yeom, Han Woong and Oh, Deok Mahn and Wippermann, Stefan and Schmidt, Wolf Gero, year=2016, pages=810–814 

@articleRüsing_Sanna_Neufeld_Berth_Schmidt_Zrenner_Yu_Wang_Zhang_2016, title=Vibrational properties of LiNb1xTaxO3 mixed crystals, DOI=10.1103/physrevb.93.184305, journal=Physical Review B, author=Rüsing, Michael and Sanna, Simone and Neufeld, Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H. and Wang, Y. and Zhang, H., year=2016 

@articleFriedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title=Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory, volume=27, DOI=10.1088/0953-8984/27/38/385402, number=38385402, journal=Journal of Physics: Condensed Matter, publisher=IOP Publishing, author=Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno, year=2015 

@articleMüllegger_Rauls_Gerstmann_Tebi_Serrano_Wiespointner-Baumgarthuber_Schmidt_Koch_2015, title=Mechanism for nuclear and electron spin excitation by radio frequency current, volume=92, DOI=10.1103/physrevb.92.220418, number=22, journal=Physical Review B, author=Müllegger, Stefan and Rauls, Eva and Gerstmann, Uwe and Tebi, Stefano and Serrano, Giulia and Wiespointner-Baumgarthuber, Stefan and Schmidt, Wolf Gero and Koch, Reinhold, year=2015 

@articleAldahhak_Schmidt_Rauls_2015, title=Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces, DOI=10.1016/j.susc.2015.01.013, journal=Surface Science, author=Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E., year=2015, pages=278–281 

@articleAldahhak_Rauls_Schmidt_2015, title=Diindenoperylene adsorption on Cu(111) studied with density-functional theory, DOI=10.1016/j.susc.2015.03.007, journal=Surface Science, author=Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero, year=2015, pages=260–265 

@articleEdler_Miccoli_Demuth_Pfnür_Wippermann_Lücke_Schmidt_Tegenkamp_2015, title=Interwire coupling forIn(4×1)/Si(111) probed by surface transport, volume=92, DOI=10.1103/physrevb.92.085426, number=8, journal=Physical Review B, author=Edler, F. and Miccoli, I. and Demuth, S. and Pfnür, H. and Wippermann, S. and Lücke, A. and Schmidt, Wolf Gero and Tegenkamp, C., year=2015 

@articleBaghbanpourasl_Schmidt_Denk_Cobet_Hohage_Zeppenfeld_Hingerl_2015, title=Water adsorbate influence on the Cu(110) surface optical response, volume=641, DOI=10.1016/j.susc.2015.07.020, journal=Surface Science, author=Baghbanpourasl, Amirreza and Schmidt, Wolf Gero and Denk, Mariella and Cobet, Christoph and Hohage, Michael and Zeppenfeld, Peter and Hingerl, Kurt, year=2015, pages=231–236 

@articleRohrmüller_Hoffmann_Thierfelder_Herres-Pawlis_Schmidt_2015, title=The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations, volume=36, DOI=10.1002/jcc.23983, number=21–22, journal=Journal of Computational Chemistry, author=Rohrmüller, Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja and Schmidt, Wolf Gero, year=2015, pages=1672–1685 

@articleThissen_Fuchs_Roodenko_Peixoto_Batchelor_Smith_Schmidt_Chabal_2015, title=Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol, volume=119, DOI=10.1021/acs.jpcc.5b03816, journal=The Journal of Physical Chemistry C, author=Thissen, Peter and Fuchs, Ehud and Roodenko, Katy and Peixoto, Tatiana and Batchelor, Ben and Smith, Dennis and Schmidt, Wolf Gero and Chabal, Yves, year=2015, pages=16947–16953 

@articleLücke_Schmidt_Rauls_Ortmann_Gerstmann_2015, title=Influence of Structural Defects and Oxidation onto Hole Conductivity in HT, volume=119, DOI=10.1021/acs.jpcb.5b03615, journal=The Journal of Physical Chemistry B, author=Lücke, A. and Schmidt, Wolf Gero and Rauls, E. and Ortmann, F. and Gerstmann, Uwe, year=2015, pages=6481–6491 

@articleKlein_Vollmers_Gerstmann_Zahl_Lükermann_Jnawali_Pfnür_Tegenkamp_Sutter_Schmidt_et al._2015, title=Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films, volume=91, DOI=10.1103/physrevb.91.195441, number=19, journal=Physical Review B, author=Klein, C. and Vollmers, N. J. and Gerstmann, Uwe and Zahl, P. and Lükermann, D. and Jnawali, G. and Pfnür, H. and Tegenkamp, C. and Sutter, P. and Schmidt, Wolf Gero and et al., year=2015 

@articleAldahhak_Matencio_Barrena_Ocal_Schmidt_Rauls_2015, title=Structure formation in diindenoperylene thin films on copper(111), volume=17, DOI=10.1039/c4cp05271d, journal=Physical Chemistry Chemical Physics, author=Aldahhak, Hazem and Matencio, S. and Barrena, E. and Ocal, C. and Schmidt, Wolf Gero and Rauls, E., year=2015, pages=8776–8783 

@articleSanna_Dues_Schmidt_2015, title=Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles, volume=103, DOI=10.1016/j.commatsci.2015.03.025, journal=Computational Materials Science, author=Sanna, S. and Dues, C. and Schmidt, Wolf Gero, year=2015, pages=145–150 

@articleAldahhak_Matencio_Barrena_Ocal_Schmidt_Rauls_2015, title=Structure formation in diindenoperylene thin films on copper(111), volume=17, DOI=10.1039/c4cp05271d, journal=Physical Chemistry Chemical Physics, author=Aldahhak, Hazem and Matencio, S. and Barrena, E. and Ocal, C. and Schmidt, Wolf Gero and Rauls, E., year=2015, pages=8776–8783 

@articleSanson_Zaltron_Argiolas_Sada_Bazzan_Schmidt_Sanna_2015, title=Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals, volume=91, DOI=10.1103/physrevb.91.094109, journal=Physical Review B, author=Sanson, A. and Zaltron, A. and Argiolas, N. and Sada, C. and Bazzan, M. and Schmidt, Wolf Gero and Sanna, S., year=2015 

@articleLandmann_Rauls_Schmidt_Neumann_Speiser_Esser_2015, title=GaNm-plane: Atomic structure, surface bands, and optical response, volume=91, DOI=10.1103/physrevb.91.035302, journal=Physical Review B, author=Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Neumann, M. D. and Speiser, E. and Esser, N., year=2015 

@articleNeuba_Rohrmüller_Hölscher_Schmidt_Henkel_2015, title=A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry, volume=430, DOI=10.1016/j.ica.2015.03.015, journal=Inorganica Chimica Acta, author=Neuba, Adam and Rohrmüller, Martin and Hölscher, Rebecca and Schmidt, Wolf Gero and Henkel, Gerald, year=2015, pages=225–238 

@articleOreshnikov_Driben_Yulin_2015, title=Interaction of high-order solitons with external dispersive waves, DOI=10.1364/ol.40.005554, number=5554, journal=Optics Letters, author=Oreshnikov, I. and Driben, R. and Yulin, A. V., year=2015 

@articleHölscher_Schmidt_Sanna_2014, title=Modeling LiNbO3 Surfaces at Ambient Conditions, DOI=10.1021/jp502936f, journal=The Journal of Physical Chemistry C, author=Hölscher, Rebecca and Schmidt, Wolf Gero and Sanna, Simone, year=2014, pages=10213–10220 

@articleGuo_Paulheim_Sokolowski_Aldahhak_Rauls_Schmidt_2014, title=Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface, volume=118, DOI=10.1021/jp509663s, journal=The Journal of Physical Chemistry C, author=Guo, Q. and Paulheim, A. and Sokolowski, M. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero, year=2014, pages=29911–29918 

@articleOh_Wippermann_Schmidt_Yeom_2014, title=Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations, volume=90, DOI=10.1103/physrevb.90.155432, number=15, journal=Physical Review B, author=Oh, Deok Mahn and Wippermann, S. and Schmidt, Wolf Gero and Yeom, Han Woong, year=2014 

@articleHoffmann_Rohrmüller_Jesser_dos Santos Vieira_Schmidt_Herres-Pawlis_2014, title=Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II), volume=35, DOI=10.1002/jcc.23740, number=29–30, journal=Journal of Computational Chemistry, author=Hoffmann, Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines and Schmidt, Wolf Gero and Herres-Pawlis, Sonja, year=2014, pages=2146–2161 

@articleLandmann_Köhler_Rauls_Frauenheim_Schmidt_2014, title=The atomic structure of ternary amorphous TixSi1xO2hybrid oxides, volume=26, DOI=10.1088/0953-8984/26/25/253201, number=253201, journal=Journal of Physics: Condensed Matter, author=Landmann, M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero, year=2014 

@articleSanna_Schmidt_Thissen_2014, title=Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001), volume=118, DOI=10.1021/jp500170t, journal=The Journal of Physical Chemistry C, author=Sanna, Simone and Schmidt, Wolf Gero and Thissen, Peter, year=2014, pages=8007–8013 

@articleGerstmann_Vollmers_Lücke_Babilon_Schmidt_2014, title=Rashba splitting and relativistic energy shifts in In/Si(111) nanowires, volume=89, DOI=10.1103/physrevb.89.165431, number=16, journal=Physical Review B, author=Gerstmann, Uwe and Vollmers, N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero, year=2014 

@articleLi_Schmidt_Sanna_2014, title=IntrinsicLiNbO3point defects from hybrid density functional calculations, volume=89, DOI=10.1103/physrevb.89.094111, number=9, journal=Physical Review B, author=Li, Yanlu and Schmidt, Wolf Gero and Sanna, S., year=2014 

@articleSanna_Hölscher_Schmidt_2014, title=Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge, DOI=10.1016/j.apsusc.2014.01.104, journal=Applied Surface Science, author=Sanna, S. and Hölscher, R. and Schmidt, Wolf Gero, year=2014, pages=70–78 

@articleSanna_Schmidt_Rode_Klassen_Kühnle_2014, title=Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory, volume=89, DOI=10.1103/physrevb.89.075403, number=7, journal=Physical Review B, author=Sanna, S. and Schmidt, Wolf Gero and Rode, S. and Klassen, S. and Kühnle, A., year=2014 

@inbookRiefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et al._2013, place=Cham, series=Transactions of the High Performance Computing Center, Stuttgart, title=Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations, DOI=10.1007/978-3-319-02165-2_8, booktitle=High Performance Computing in Science and Engineering ‘13, publisher=Springer, author=Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and et al., editor=Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.Editors, year=2013, pages=93–104, collection=Transactions of the High Performance Computing Center, Stuttgart 

@articleJesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title=Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory, volume=35, DOI=10.1002/jcc.23449, number=1–2, journal=Journal of Computational Chemistry, author=Jesser, Anton and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja, year=2013, pages=1–17 

@articleFrigge_Wall_Krenzer_Wippermann_Sanna_Klasing_Hanisch-Blicharski_Kammler_Schmidt_Horn-von Hoegen_2013, title=Friggeet al.Reply:, volume=111, DOI=10.1103/physrevlett.111.149602, journal=Physical Review Letters, author=Frigge, T. and Wall, S. and Krenzer, B. and Wippermann, St. and Sanna, S. and Klasing, F. and Hanisch-Blicharski, A. and Kammler, M. and Schmidt, Wolf Gero and Horn-von Hoegen, M., year=2013, pages=149602 

@articleRiefer_Sanna_Schmidt_2013, title=LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations, volume=447, DOI=10.1080/00150193.2013.821904, journal=Ferroelectrics, author=Riefer, A. and Sanna, S. and Schmidt, Wolf Gero, year=2013, pages=78–85 

@articleSanna_Rode_Hölscher_Klassen_Marutschke_Kobayashi_Yamada_Schmidt_Kühnle_2013, title=Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces, volume=88, DOI=10.1103/physrevb.88.115422, journal=Physical Review B, author=Sanna, S. and Rode, S. and Hölscher, R. and Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A., year=2013 

@articleAldahhak_Schmidt_Rauls_2013, title=Adsorption of PTCDA on NaCl(100) and KCl(100), volume=617, DOI=10.1016/j.susc.2013.08.003, journal=Surface Science, author=Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E., year=2013, pages=242–248 

@articleLongo_Cho_Schmidt_Chabal_Thissen_2013, title=Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations, volume=23, DOI=10.1002/adfm.201202808, journal=Advanced Functional Materials, author=Longo, Roberto C. and Cho, Kyeongjae and Schmidt, Wolf Gero and Chabal, Yves J. and Thissen, Peter, year=2013, pages=3471–3477 

@articleRiefer_Sanna_Schindlmayr_Schmidt_2013, title=Optical response of stoichiometric and congruent lithium niobate from first-principles calculations, volume=87, DOI=10.1103/PhysRevB.87.195208, number=19195208, journal=Physical Review B, publisher=American Physical Society, author=Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero, year=2013 

@articleEberhard_Stoll_Brockhinke_Neumann_Stammler_Riefer_Rauls_Schmidt_Mattay_2013, title=Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview, volume=15, DOI=10.1039/c2ce26388b, number=214225, journal=CrystEngComm, author=Eberhard, Jens and Stoll, Ion and Brockhinke, Regina and Neumann, Beate and Stammler, Hans-Georg and Riefer, Arthur and Rauls, Eva and Schmidt, Wolf Gero and Mattay, Jochen, year=2013 

@articleRohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title=Bis-;c-oxo and ;c-;72:;72-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory, volume=34, DOI=10.1002/jcc.23230, journal=Journal of Computational Chemistry, author=Rohrmüller, M. and Herres-Pawlis, S. and Witte, M. and Schmidt, Wolf Gero, year=2013, pages=1035–1045 

@articleGeorge_Behrends_Schnegg_Schulze_Fehr_Korte_Rech_Lips_Rohrmüller_Rauls_et al._2013, title=Atomic Structure of Interface States in Silicon Heterojunction Solar Cells, volume=110, DOI=10.1103/physrevlett.110.136803, number=13, journal=Physical Review Letters, author=George, B. M. and Behrends, J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B. and Lips, K. and Rohrmüller, M. and Rauls, E. and et al., year=2013 

@articleRiefer_Sanna_Schmidt_2013, title=LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations, volume=447, DOI=10.1080/00150193.2013.821904, journal=Ferroelectrics, author=Riefer, A. and Sanna, S. and Schmidt, Wolf Gero, year=2013, pages=78–85 

@articleSanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013, title=Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals, volume=447, DOI=10.1080/00150193.2013.821893, number=1, journal=Ferroelectrics, author=Sanna, Simone and Riefer, A. and Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael and Widhalm, A. and Zrenner, Artur, year=2013, pages=63–68 

@articleLandmann_Rauls_Schmidt_Röppischer_Cobet_Esser_Schupp_As_Feneberg_Goldhahn_2013, title=Transition energies and direct-indirect band gap crossing in zinc-blende AlxGxN, volume=87, DOI=10.1103/physrevb.87.195210, number=19, journal=Physical Review B, author=Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Röppischer, Marcus and Cobet, Christoph and Esser, Norbert and Schupp, Thorsten and As, Donat J. and Feneberg, Martin and Goldhahn, Rüdiger, year=2013 

@articleSchmidt_Breuer_Wippermann_Schmidt_Witte_2012, title=Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals, volume=116, DOI=10.1021/jp307316r, journal=The Journal of Physical Chemistry C, author=Schmidt, Christian and Breuer, Tobias and Wippermann, Stefan and Schmidt, Wolf Gero and Witte, Gregor, year=2012, pages=24098–24106 

@articleWall_Krenzer_Wippermann_Sanna_Klasing_Hanisch-Blicharski_Kammler_Schmidt_Horn-von Hoegen_2012, title=Atomistic Picture of Charge Density Wave Formation at Surfaces, volume=109, DOI=10.1103/physrevlett.109.186101, number=18, journal=Physical Review Letters, author=Wall, Simone and Krenzer, Boris and Wippermann, Stefan and Sanna, Simone and Klasing, Friedrich and Hanisch-Blicharski, Anja and Kammler, Martin and Schmidt, Wolf Gero and Horn-von Hoegen, Michael, year=2012 

@articleSanna_Schmidt_2012, title=Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics, volume=59, DOI=10.1109/tuffc.2012.2408, number=9, journal=IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, author=Sanna, S. and Schmidt, Wolf Gero, year=2012, pages=1925–1928 

@articleRiefer_Sanna_Gavrilenko_Schmidt_2012, title=Linear and nonlinear optical response of LiNbO3 calculated from first principles, volume=59, DOI=10.1109/tuffc.2012.2409, number=9, journal=IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, author=Riefer, Arthur and Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero, year=2012, pages=1929–1933 

@articleRiefer_Sanna_Schmidt_2012, title=Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces, volume=86, DOI=10.1103/physrevb.86.125410, number=12, journal=Physical Review B, author=Riefer, A. and Sanna, S. and Schmidt, Wolf Gero, year=2012 

@articleRode_Hölscher_Sanna_Klassen_Kobayashi_Yamada_Schmidt_Kühnle_2012, title=Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy, volume=86, DOI=10.1103/physrevb.86.075468, number=7, journal=Physical Review B, author=Rode, S. and Hölscher, R. and Sanna, S. and Klassen, S. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A., year=2012 

@articleLandmann_Köhler_Köppen_Rauls_Frauenheim_Schmidt_2012, title=Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2, volume=86, DOI=10.1103/physrevb.86.064201, number=6, journal=Physical Review B, author=Landmann, M. and Köhler, T. and Köppen, S. and Rauls, E. and Frauenheim, T. and Schmidt, Wolf Gero, year=2012 

@articleThissen_Peixoto_Longo_Peng_Schmidt_Cho_Chabal_2012, title=Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces, volume=134, DOI=10.1021/ja300270w, journal=Journal of the American Chemical Society, author=Thissen, Peter and Peixoto, Tatiana and Longo, Roberto C. and Peng, Weina and Schmidt, Wolf Gero and Cho, Kyeongjae and Chabal, Yves J., year=2012, pages=8869–8874 

@articleRauls_Schmidt_Pertram_Wandelt_2012, title=Interplay between metal-free phthalocyanine molecules and Au(110) substrates, volume=606, DOI=10.1016/j.susc.2012.03.010, journal=Surface Science, author=Rauls, E. and Schmidt, Wolf Gero and Pertram, T. and Wandelt, K., year=2012, pages=1120–1125 

@articleLandmann_Rauls_Schmidt_2012, title=The electronic structure and optical response of rutile, anatase and brookite TiO2, volume=24, DOI=10.1088/0953-8984/24/19/195503, number=195503, journal=Journal of Physics: Condensed Matter, author=Landmann, M and Rauls, E and Schmidt, Wolf Gero, year=2012 

@articleRiefer_Rauls_Schmidt_Eberhard_Stoll_Mattay_2012, title=2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response, volume=85, DOI=10.1103/physrevb.85.165202, number=16, journal=Physical Review B, author=Riefer, A. and Rauls, E. and Schmidt, Wolf Gero and Eberhard, J. and Stoll, I. and Mattay, J., year=2012