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377 Publications
2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B 91 (2015). https://doi.org/10.1103/physrevb.91.035302.
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2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, Martin, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, and Wolf Gero Schmidt. “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, no. 21–22 (2015): 1672–85. https://doi.org/10.1002/jcc.23983.
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2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, Amirreza, Wolf Gero Schmidt, Mariella Denk, Christoph Cobet, Michael Hohage, Peter Zeppenfeld, and Kurt Hingerl. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” Surface Science 641 (2015): 231–36. https://doi.org/10.1016/j.susc.2015.07.020.
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2015 | Journal Article | LibreCat-ID: 13818
Neuba, Adam, Martin Rohrmüller, Rebecca Hölscher, Wolf Gero Schmidt, and Gerald Henkel. “A Panel of Peralkylated Sulfur–Guanidine Type Bases: Novel pro-Ligands for Use in Biomimetic Coordination Chemistry.” Inorganica Chimica Acta 430 (2015): 225–38. https://doi.org/10.1016/j.ica.2015.03.015.
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2014 | Journal Article | LibreCat-ID: 10036
Hölscher, Rebecca, Wolf Gero Schmidt, and Simone Sanna. “Modeling LiNbO3 Surfaces at Ambient Conditions.” The Journal of Physical Chemistry C, 2014, 10213–20. https://doi.org/10.1021/jp502936f.
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2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, Alexander, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “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, no. 29–30 (2014): 2146–61. https://doi.org/10.1002/jcc.23740.
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2014 | Journal Article | LibreCat-ID: 13509
Oh, Deok Mahn, S. Wippermann, Wolf Gero Schmidt, and Han Woong Yeom. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.” Physical Review B 90, no. 15 (2014). https://doi.org/10.1103/physrevb.90.155432.
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2014 | Journal Article | LibreCat-ID: 13511
Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of Physics: Condensed Matter 26 (2014). https://doi.org/10.1088/0953-8984/26/25/253201.
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2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B 89, no. 16 (2014). https://doi.org/10.1103/physrevb.89.165431.
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2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., Wolf Gero Schmidt, S. Rode, S. Klassen, and A. Kühnle. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.” Physical Review B 89, no. 7 (2014). https://doi.org/10.1103/physrevb.89.075403.
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2014 | Journal Article | LibreCat-ID: 13514
Li, Yanlu, Wolf Gero Schmidt, and S. Sanna. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.” Physical Review B 89, no. 9 (2014). https://doi.org/10.1103/physrevb.89.094111.
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2014 | Journal Article | LibreCat-ID: 13512
Sanna, Simone, Wolf Gero Schmidt, and Peter Thissen. “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 (2014): 8007–13. https://doi.org/10.1021/jp500170t.
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2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” Applied Surface Science, 2014, 70–78. https://doi.org/10.1016/j.apsusc.2014.01.104.
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2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., A. Paulheim, M. Sokolowski, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface.” The Journal of Physical Chemistry C 118 (2014): 29911–18. https://doi.org/10.1021/jp509663s.
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2013 | Journal Article | LibreCat-ID: 13520
Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” Ferroelectrics 447, no. 1 (2013): 63–68. https://doi.org/10.1080/00150193.2013.821893.
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2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., E. Rauls, Wolf Gero Schmidt, Marcus Röppischer, Christoph Cobet, Norbert Esser, Thorsten Schupp, Donat J. As, Martin Feneberg, and Rüdiger Goldhahn. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/physrevb.87.195210.
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2013 | Journal Article | LibreCat-ID: 13517
Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational Chemistry 35, no. 1–2 (2013): 1–17. https://doi.org/10.1002/jcc.23449.
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2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” Physical Review B 88 (2013). https://doi.org/10.1103/physrevb.88.115422.
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2013 | Journal Article | LibreCat-ID: 13523
Longo, Roberto C., Kyeongjae Cho, Wolf Gero Schmidt, Yves J. Chabal, and Peter Thissen. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” Advanced Functional Materials 23 (2013): 3471–77. https://doi.org/10.1002/adfm.201202808.
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2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA on NaCl(100) and KCl(100).” Surface Science 617 (2013): 242–48. https://doi.org/10.1016/j.susc.2013.08.003.
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