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347 Publications
2015 | Journal Article | LibreCat-ID: 13505
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
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2015 | Journal Article | LibreCat-ID: 13506
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
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2015 | Journal Article | LibreCat-ID: 13507
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
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2015 | Journal Article | LibreCat-ID: 13818
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
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2015 | Journal Article | LibreCat-ID: 22947
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
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2014 | Journal Article | LibreCat-ID: 10036
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
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2014 | Journal Article | LibreCat-ID: 13508
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
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2014 | Journal Article | LibreCat-ID: 13509
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
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2014 | Journal Article | LibreCat-ID: 13510
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
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2014 | Journal Article | LibreCat-ID: 13511
Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., & Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter, 26. https://doi.org/10.1088/0953-8984/26/25/253201
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2014 | Journal Article | LibreCat-ID: 13512
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
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2014 | Journal Article | LibreCat-ID: 13513
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
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2014 | Journal Article | LibreCat-ID: 13514
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
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2014 | Journal Article | LibreCat-ID: 13515
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
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2014 | Journal Article | LibreCat-ID: 13516
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
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2013 | Book Chapter | LibreCat-ID: 18475
Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., … 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
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2013 | Journal Article | LibreCat-ID: 13517
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
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2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., … Horn-von Hoegen, M. (2013). Friggeet al.Reply: Physical Review Letters, 111, 149602. https://doi.org/10.1103/physrevlett.111.149602
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2013 | Journal Article | LibreCat-ID: 13519
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
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2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi, K., … 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
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2013 | Journal Article | LibreCat-ID: 13522
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
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2013 | Journal Article | LibreCat-ID: 13523
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
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2013 | Journal Article | LibreCat-ID: 13525 | 
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
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2013 | Journal Article | LibreCat-ID: 13526
Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer, A., … 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
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2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., Herres-Pawlis, S., Witte, M., & Schmidt, W. G. (2013). Bis-μ-oxo and μ-η2:η2-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
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2013 | Journal Article | LibreCat-ID: 13528
George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L., … 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
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2013 | Journal Article | LibreCat-ID: 13819
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
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2013 | Journal Article | LibreCat-ID: 13520
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
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2013 | Journal Article | LibreCat-ID: 13524
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 AlxGa1−xN. Physical Review B, 87(19). https://doi.org/10.1103/physrevb.87.195210
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2012 | Journal Article | LibreCat-ID: 13531
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
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2012 | Journal Article | LibreCat-ID: 13534
Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., Hanisch-Blicharski, A., … 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
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2012 | Journal Article | LibreCat-ID: 13535
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
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2012 | Journal Article | LibreCat-ID: 13536
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
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2012 | Journal Article | LibreCat-ID: 13538
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
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2012 | Journal Article | LibreCat-ID: 13539
Rode, S., Hölscher, R., Sanna, S., Klassen, S., Kobayashi, K., Yamada, H., … 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
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2012 | Journal Article | LibreCat-ID: 13541
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
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2012 | Journal Article | LibreCat-ID: 13542
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
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2012 | Journal Article | LibreCat-ID: 13543
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
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2012 | Journal Article | LibreCat-ID: 13545
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
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2012 | Journal Article | LibreCat-ID: 13546
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
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2012 | Journal Article | LibreCat-ID: 13548
Thissen, P., Thissen, V., Wippermann, S., Chabal, Y. J., Grundmeier, G., & Schmidt, W. G. (2012). pH-dependent structure and energetics of H2O/MgO(100). Surface Science, 606, 902–907. https://doi.org/10.1016/j.susc.2012.01.018
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2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., Sanna, S., & Schmidt, W. G. (2012). Adsorption of OH and H at the LiNbO3(0001) surface. Physica Status Solidi (C), 9(6), 1361–1365. https://doi.org/10.1002/pssc.201100534
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2012 | Journal Article | LibreCat-ID: 13820
Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., & Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. Physica Status Solidi (B), 249(2), 343–359. https://doi.org/10.1002/pssb.201100457
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2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., & Lindner, J. K. N. (2012). First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. Physica Status Solidi (c), 9(10–11), 1968–1973. https://doi.org/10.1002/pssc.201200198
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2011 | Journal Article | LibreCat-ID: 13561
Berth, G., Hahn, W., Wiedemeier, V., Zrenner, A., Sanna, S., & Schmidt, W. G. (2011). Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy. Ferroelectrics, 420, 44–48. https://doi.org/10.1080/00150193.2011.594774
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2011 | Journal Article | LibreCat-ID: 13563
Schmidt, W. G., Babilon, M., Thierfelder, C., Sanna, S., & Wippermann, S. (2011). Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array. Physical Review B, 84(11). https://doi.org/10.1103/physrevb.84.115416
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2011 | Journal Article | LibreCat-ID: 13564
dos Santos, L. S., Schmidt, W. G., & Rauls, E. (2011). Group-VII point defects in ZnSe. Physical Review B, 84(11). https://doi.org/10.1103/physrevb.84.115201
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2011 | Journal Article | LibreCat-ID: 13565
Müllegger, S., Schöfberger, W., Rashidi, M., Lengauer, T., Klappenberger, F., Diller, K., … Koch, R. (2011). Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. ACS Nano, 5(8), 6480–6486. https://doi.org/10.1021/nn201708c
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2011 | Journal Article | LibreCat-ID: 13566
Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller, M., … Gerstmann, U. (2011). Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters, 106(19). https://doi.org/10.1103/physrevlett.106.196101
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2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., Greulich-Weber, S., Dierolf, V., Jiang, H. X., Gerstmann, U., Rauls, E., … Schmidt, W. G. (2011). Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials, 33, 1041–1044. https://doi.org/10.1016/j.optmat.2010.12.005
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