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347 Publications
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak H, Matencio S, Barrena E, Ocal C, Schmidt WG, Rauls E. Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics. 2015;17:8776-8783. doi:10.1039/c4cp05271d
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2015 | Journal Article | LibreCat-ID: 13506
Sanson A, Zaltron A, Argiolas N, et al. Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B. 2015;91. doi:10.1103/physrevb.91.094109
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2015 | Journal Article | LibreCat-ID: 13507
Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. 2015;91. doi:10.1103/physrevb.91.035302
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2015 | Journal Article | LibreCat-ID: 13818
Neuba A, Rohrmüller M, Hölscher R, Schmidt WG, Henkel G. A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta. 2015;430:225-238. doi:10.1016/j.ica.2015.03.015
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2015 | Journal Article | LibreCat-ID: 22947
Oreshnikov I, Driben R, Yulin AV. Interaction of high-order solitons with external dispersive waves. Optics Letters. Published online 2015. doi:10.1364/ol.40.005554
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2014 | Journal Article | LibreCat-ID: 10036
Hölscher R, Schmidt WG, Sanna S. Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C. 2014:10213-10220. doi:10.1021/jp502936f
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2014 | Journal Article | LibreCat-ID: 13508
Guo Q, Paulheim A, Sokolowski M, Aldahhak H, Rauls E, Schmidt WG. Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C. 2014;118:29911-29918. doi:10.1021/jp509663s
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2014 | Journal Article | LibreCat-ID: 13509
Oh DM, Wippermann S, Schmidt WG, Yeom HW. Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B. 2014;90(15). doi: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 WG, Herres-Pawlis S. 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. 2014;35(29-30):2146-2161. doi:10.1002/jcc.23740
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2014 | Journal Article | LibreCat-ID: 13511
Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter. 2014;26. doi:10.1088/0953-8984/26/25/253201
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2014 | Journal Article | LibreCat-ID: 13512
Sanna S, Schmidt WG, Thissen P. 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. 2014;118:8007-8013. doi:10.1021/jp500170t
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2014 | Journal Article | LibreCat-ID: 13513
Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B. 2014;89(16). doi:10.1103/physrevb.89.165431
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2014 | Journal Article | LibreCat-ID: 13514
Li Y, Schmidt WG, Sanna S. IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B. 2014;89(9). doi:10.1103/physrevb.89.094111
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2014 | Journal Article | LibreCat-ID: 13515
Sanna S, Hölscher R, Schmidt WG. Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. Applied Surface Science. 2014:70-78. doi:10.1016/j.apsusc.2014.01.104
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2014 | Journal Article | LibreCat-ID: 13516
Sanna S, Schmidt WG, Rode S, Klassen S, Kühnle A. Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B. 2014;89(7). doi:10.1103/physrevb.89.075403
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2013 | Book Chapter | LibreCat-ID: 18475
Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ‘13. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer; 2013:93-104. doi:10.1007/978-3-319-02165-2_8
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2013 | Journal Article | LibreCat-ID: 13517
Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. Journal of Computational Chemistry. 2013;35(1-2):1-17. doi:10.1002/jcc.23449
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2013 | Journal Article | LibreCat-ID: 13518
Frigge T, Wall S, Krenzer B, et al. Friggeet al.Reply: Physical Review Letters. 2013;111:149602. doi:10.1103/physrevlett.111.149602
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2013 | Journal Article | LibreCat-ID: 13519
Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics. 2013;447:78-85. doi:10.1080/00150193.2013.821904
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2013 | Journal Article | LibreCat-ID: 13521
Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. Physical Review B. 2013;88. doi:10.1103/physrevb.88.115422
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2013 | Journal Article | LibreCat-ID: 13522
Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100). Surface Science. 2013;617:242-248. doi:10.1016/j.susc.2013.08.003
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2013 | Journal Article | LibreCat-ID: 13523
Longo RC, Cho K, Schmidt WG, Chabal YJ, Thissen P. Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. Advanced Functional Materials. 2013;23:3471-3477. doi:10.1002/adfm.201202808
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2013 | Journal Article | LibreCat-ID: 13525 | 
Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B. 2013;87(19). doi:10.1103/PhysRevB.87.195208
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2013 | Journal Article | LibreCat-ID: 13526
Eberhard J, Stoll I, Brockhinke R, et al. Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. CrystEngComm. 2013;15(21). doi:10.1039/c2ce26388b
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2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. 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. 2013;34:1035-1045. doi:10.1002/jcc.23230
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2013 | Journal Article | LibreCat-ID: 13528
George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. Physical Review Letters. 2013;110(13). doi:10.1103/physrevlett.110.136803
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2013 | Journal Article | LibreCat-ID: 13819
Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics. 2013;447:78-85. doi:10.1080/00150193.2013.821904
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2013 | Journal Article | LibreCat-ID: 13520
Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. Ferroelectrics. 2013;447(1):63-68. doi:10.1080/00150193.2013.821893
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2013 | Journal Article | LibreCat-ID: 13524
Landmann M, Rauls E, Schmidt WG, et al. Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. Physical Review B. 2013;87(19). doi:10.1103/physrevb.87.195210
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2012 | Journal Article | LibreCat-ID: 13531
Schmidt C, Breuer T, Wippermann S, Schmidt WG, Witte G. Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. The Journal of Physical Chemistry C. 2012;116:24098-24106. doi:10.1021/jp307316r
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2012 | Journal Article | LibreCat-ID: 13534
Wall S, Krenzer B, Wippermann S, et al. Atomistic Picture of Charge Density Wave Formation at Surfaces. Physical Review Letters. 2012;109(18). doi:10.1103/physrevlett.109.186101
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2012 | Journal Article | LibreCat-ID: 13535
Sanna S, Schmidt WG. Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control. 2012;59(9):1925-1928. doi:10.1109/tuffc.2012.2408
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2012 | Journal Article | LibreCat-ID: 13536
Riefer A, Sanna S, Gavrilenko AV, Schmidt WG. Linear and nonlinear optical response of LiNbO3 calculated from first principles. IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control. 2012;59(9):1929-1933. doi:10.1109/tuffc.2012.2409
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2012 | Journal Article | LibreCat-ID: 13538
Riefer A, Sanna S, Schmidt WG. Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. Physical Review B. 2012;86(12). doi:10.1103/physrevb.86.125410
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2012 | Journal Article | LibreCat-ID: 13539
Rode S, Hölscher R, Sanna S, et al. Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. Physical Review B. 2012;86(7). doi: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 WG. Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. Physical Review B. 2012;86(6). doi:10.1103/physrevb.86.064201
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2012 | Journal Article | LibreCat-ID: 13542
Thissen P, Peixoto T, Longo RC, et al. Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. Journal of the American Chemical Society. 2012;134:8869-8874. doi:10.1021/ja300270w
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2012 | Journal Article | LibreCat-ID: 13543
Rauls E, Schmidt WG, Pertram T, Wandelt K. Interplay between metal-free phthalocyanine molecules and Au(110) substrates. Surface Science. 2012;606:1120-1125. doi:10.1016/j.susc.2012.03.010
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2012 | Journal Article | LibreCat-ID: 13545
Landmann M, Rauls E, Schmidt WG. The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter. 2012;24. doi:10.1088/0953-8984/24/19/195503
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2012 | Journal Article | LibreCat-ID: 13546
Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B. 2012;85(16). doi:10.1103/physrevb.85.165202
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2012 | Journal Article | LibreCat-ID: 13548
Thissen P, Thissen V, Wippermann S, Chabal YJ, Grundmeier G, Schmidt WG. pH-dependent structure and energetics of H2O/MgO(100). Surface Science. 2012;606:902-907. doi:10.1016/j.susc.2012.01.018
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2012 | Journal Article | LibreCat-ID: 13560
Hölscher R, Sanna S, Schmidt WG. Adsorption of OH and H at the LiNbO3(0001) surface. physica status solidi (c). 2012;9(6):1361-1365. doi:10.1002/pssc.201100534
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2012 | Journal Article | LibreCat-ID: 13820
Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. physica status solidi (b). 2012;249(2):343-359. doi:10.1002/pssb.201100457
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2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. physica status solidi (c). 2012;9(10-11):1968-1973. doi: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 WG. Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy. Ferroelectrics. 2011;420:44-48. doi:10.1080/00150193.2011.594774
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2011 | Journal Article | LibreCat-ID: 13563
Schmidt WG, Babilon M, Thierfelder C, Sanna S, Wippermann S. 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. 2011;84(11). doi:10.1103/physrevb.84.115416
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2011 | Journal Article | LibreCat-ID: 13564
dos Santos LS, Schmidt WG, Rauls E. Group-VII point defects in ZnSe. Physical Review B. 2011;84(11). doi:10.1103/physrevb.84.115201
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2011 | Journal Article | LibreCat-ID: 13565
Müllegger S, Schöfberger W, Rashidi M, et al. Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. ACS Nano. 2011;5(8):6480-6486. doi:10.1021/nn201708c
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2011 | Journal Article | LibreCat-ID: 13566
Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters. 2011;106(19). doi:10.1103/physrevlett.106.196101
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2011 | Journal Article | LibreCat-ID: 13567
Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials. 2011;33:1041-1044. doi:10.1016/j.optmat.2010.12.005
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