@articleBadalov_Wilhelm_Schmidt_2020, title=Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory, DOI=10.1002/jcc.26363, journal=Journal of Computational Chemistry, publisher=Willey, author=Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero, year=2020, pages=1921–1930 

@articleBocchini_Eigner_Silberhorn_Schmidt_Gerstmann_2020, title=Understanding gray track formation in KTP: Ti^3+ centers studied from first principles, volume=4, DOI=10.1103/PhysRevMaterials.4.124402, journal=Phys. Rev. Materials, publisher=American Physical Society, author=Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe, year=2020, pages=124402 

@articleSchmidt_Riefer_Schmidt_Schindlmayr_Imlau_Dobener_Mengel_Chatterjee_Sanna_2019, title=Quasiparticle and excitonic effects in the optical response of KNbO3, volume=3, DOI=10.1103/PhysRevMaterials.3.054401, number=5054401, journal=Physical Review Materials, publisher=American Physical Society, author=Schmidt, Falko and Riefer, Arthur and Schmidt, Wolf Gero and Schindlmayr, Arno and Imlau, Mirco and Dobener, Florian and Mengel, Nils and Chatterjee, Sangam and Sanna, Simone, year=2019 

@articleNicholson_Puppin_Lücke_Gerstmann_Krenz_Schmidt_Rettig_Ernstorfer_Wolf_2019, title=Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy, volume=99, DOI=10.1103/physrevb.99.155107, number=15155107, journal=Physical Review B, publisher=American Physical Society (APS), author=Nicholson, C. W. and Puppin, M. and Lücke, A. and Gerstmann, Uwe and Krenz, Marvin and Schmidt, Wolf Gero and Rettig, L. and Ernstorfer, R. and Wolf, M., year=2019 

@articleDues_Schmidt_Sanna_2019, title=Water Splitting Reaction at Polar Lithium Niobate Surfaces, DOI=10.1021/acsomega.8b03271, journal=ACS Omega, author=Dues, Christof and Schmidt, Wolf Gero and Sanna, Simone, year=2019, pages=3850–3859 

@articleNeufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title=Potassium titanyl phosphate (KTP) quasiparticle energies and optical response, volume=2, DOI=10.1088/2515-7639/ab29ba, journal=Journal of Physics: Materials, publisher=IOP Publishing, author=Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero, year=2019, pages=045003 

@articleBocchini_Neufeld_Gerstmann_Schmidt_2019, title=Oxygen and potassium vacancies in KTP calculated from first principles, volume=31, DOI=10.1088/1361-648x/ab295c, journal=Journal of Physics: Condensed Matter, author=Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero, year=2019, pages=385401 

@articleNaumova_Khakhulin_Rebarz_Rohrmüller_Dicke_Biednov_Britz_Espinoza_Grimm-Lebsanft_Kloz_et al._2018, title=Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex, DOI=10.1039/c7cp04880g, journal=Physical Chemistry Chemical Physics, author=Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and et al., year=2018, pages=6274–6286 

@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, C. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H., year=2018 

@articleBiktagirov_Schmidt_Gerstmann_2018, title=Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy, volume=97, DOI=10.1103/physrevb.97.115135, number=11, journal=Physical Review B, author=Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe, year=2018 

@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