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360 Publications
2014 | Journal Article | LibreCat-ID: 13509
@article{Oh_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} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13510
@article{Hoffmann_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} }
LibreCat
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2014 | Journal Article | LibreCat-ID: 13511
@article{Landmann_Köhler_Rauls_Frauenheim_Schmidt_2014, title={The atomic structure of ternary amorphous TixSi1−xO2hybrid 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} }
LibreCat
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2014 | Journal Article | LibreCat-ID: 13512
@article{Sanna_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} }
LibreCat
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2014 | Journal Article | LibreCat-ID: 13513
@article{Gerstmann_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} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13514
@article{Li_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} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13515
@article{Sanna_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} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13516
@article{Sanna_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} }
LibreCat
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2013 | Book Chapter | LibreCat-ID: 18475
@inbook{Riefer_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} }
LibreCat
| Files available
| DOI
| WoS
2013 | Journal Article | LibreCat-ID: 13517
@article{Jesser_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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13518
@article{Frigge_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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13519
@article{Riefer_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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13521
@article{Sanna_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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13522
@article{Aldahhak_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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13523
@article{Longo_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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13525 | 
@article{Riefer_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} }
LibreCat
| Files available
| DOI
| WoS
2013 | Journal Article | LibreCat-ID: 13526
@article{Eberhard_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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13527
@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo and μ-η2:η2-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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13528
@article{George_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} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13819
@article{Riefer_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} }
LibreCat
| DOI