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347 Publications


2016 | Journal Article | LibreCat-ID: 13459
A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.
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2016 | Journal Article | LibreCat-ID: 10024 | OA
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, 2016.
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2016 | Journal Article | LibreCat-ID: 10025
M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016.
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2016 | Journal Article | LibreCat-ID: 13475
F. Timmer et al., “Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111),” Physical Review B, vol. 94, no. 20, 2016.
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2016 | Journal Article | LibreCat-ID: 13476
N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016.
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2016 | Journal Article | LibreCat-ID: 13477
M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016.
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2016 | Journal Article | LibreCat-ID: 13478
E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol. 94, no. 7, 2016.
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2016 | Journal Article | LibreCat-ID: 13479
A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016.
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2016 | Journal Article | LibreCat-ID: 13480
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces,” The Journal of Physical Chemistry C, vol. 10, pp. 11926–11937, 2016.
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2016 | Journal Article | LibreCat-ID: 13481
E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016.
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2016 | Journal Article | LibreCat-ID: 13485
S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,” Physical Review B, vol. 93, no. 19, 2016.
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2016 | Journal Article | LibreCat-ID: 13487
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016.
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2016 | Journal Article | LibreCat-ID: 13488
I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016.
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2016 | Journal Article | LibreCat-ID: 13491
W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016.
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2016 | Journal Article | LibreCat-ID: 13492
S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, 2016.
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2016 | Journal Article | LibreCat-ID: 13815
A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.
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2016 | Journal Article | LibreCat-ID: 13816
H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016.
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2016 | Journal Article | LibreCat-ID: 10026
M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.
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2015 | Journal Article | LibreCat-ID: 10030
M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, 2015.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 

2015 | Journal Article | LibreCat-ID: 13493
S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015.
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2015 | Journal Article | LibreCat-ID: 13494
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” Surface Science, pp. 278–281, 2015.
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2015 | Journal Article | LibreCat-ID: 13495
H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” Surface Science, pp. 260–265, 2015.
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2015 | Journal Article | LibreCat-ID: 13496
F. Edler et al., “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” Physical Review B, vol. 92, no. 8, 2015.
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2015 | Journal Article | LibreCat-ID: 13497
A. Baghbanpourasl et al., “Water adsorbate influence on the Cu(110) surface optical response,” Surface Science, vol. 641, pp. 231–236, 2015.
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2015 | Journal Article | LibreCat-ID: 13498
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. 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, vol. 36, no. 21–22, pp. 1672–1685, 2015.
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2015 | Journal Article | LibreCat-ID: 13499
P. Thissen et al., “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol,” The Journal of Physical Chemistry C, vol. 119, pp. 16947–16953, 2015.
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2015 | Journal Article | LibreCat-ID: 13500
A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT,” The Journal of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015.
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2015 | Journal Article | LibreCat-ID: 13502
C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015.
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2015 | Journal Article | LibreCat-ID: 13503
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015.
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2015 | Journal Article | LibreCat-ID: 13504
S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, vol. 103, pp. 145–150, 2015.
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2015 | Journal Article | LibreCat-ID: 13505
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015.
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2015 | Journal Article | LibreCat-ID: 13506
A. Sanson et al., “Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals,” Physical Review B, vol. 91, 2015.
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2015 | Journal Article | LibreCat-ID: 13507
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, vol. 91, 2015.
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2015 | Journal Article | LibreCat-ID: 13818
A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry,” Inorganica Chimica Acta, vol. 430, pp. 225–238, 2015.
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2015 | Journal Article | LibreCat-ID: 22947
I. Oreshnikov, R. Driben, and A. V. Yulin, “Interaction of high-order solitons with external dispersive waves,” Optics Letters, Art. no. 5554, 2015, doi: 10.1364/ol.40.005554.
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2014 | Journal Article | LibreCat-ID: 10036
R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient Conditions,” The Journal of Physical Chemistry C, pp. 10213–10220, 2014.
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2014 | Journal Article | LibreCat-ID: 13508
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt, “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,” The Journal of Physical Chemistry C, vol. 118, pp. 29911–29918, 2014.
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2014 | Journal Article | LibreCat-ID: 13509
D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations,” Physical Review B, vol. 90, no. 15, 2014.
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2014 | Journal Article | LibreCat-ID: 13510
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. 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, vol. 35, no. 29–30, pp. 2146–2161, 2014.
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2014 | Journal Article | LibreCat-ID: 13511
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, 2014.
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2014 | Journal Article | LibreCat-ID: 13512
S. Sanna, W. G. Schmidt, and P. 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, vol. 118, pp. 8007–8013, 2014.
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2014 | Journal Article | LibreCat-ID: 13513
U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical Review B, vol. 89, no. 16, 2014.
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2014 | Journal Article | LibreCat-ID: 13514
Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid density functional calculations,” Physical Review B, vol. 89, no. 9, 2014.
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2014 | Journal Article | LibreCat-ID: 13515
S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” Applied Surface Science, pp. 70–78, 2014.
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2014 | Journal Article | LibreCat-ID: 13516
S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory,” Physical Review B, vol. 89, no. 7, 2014.
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2013 | Book Chapter | LibreCat-ID: 18475
A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
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2013 | Journal Article | LibreCat-ID: 13517
A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†,” Journal of Computational Chemistry, vol. 35, no. 1–2, pp. 1–17, 2013.
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2013 | Journal Article | LibreCat-ID: 13518
T. Frigge et al., “Friggeet al.Reply:,” Physical Review Letters, vol. 111, p. 149602, 2013.
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2013 | Journal Article | LibreCat-ID: 13519
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
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2013 | Journal Article | LibreCat-ID: 13521
S. Sanna et al., “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” Physical Review B, vol. 88, 2013.
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2013 | Journal Article | LibreCat-ID: 13522
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013.
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2013 | Journal Article | LibreCat-ID: 13523
R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations,” Advanced Functional Materials, vol. 23, pp. 3471–3477, 2013.
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2013 | Journal Article | LibreCat-ID: 13525 | OA
A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, 2013.
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2013 | Journal Article | LibreCat-ID: 13526
J. Eberhard et al., “Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview,” CrystEngComm, vol. 15, no. 21, 2013.
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2013 | Journal Article | LibreCat-ID: 13527
M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “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, vol. 34, pp. 1035–1045, 2013.
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2013 | Journal Article | LibreCat-ID: 13528
B. M. George et al., “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13, 2013.
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2013 | Journal Article | LibreCat-ID: 13819
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
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2013 | Journal Article | LibreCat-ID: 13520
S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi: 10.1080/00150193.2013.821893.
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2013 | Journal Article | LibreCat-ID: 13524
M. Landmann et al., “Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN,” Physical Review B, vol. 87, no. 19, 2013, doi: 10.1103/physrevb.87.195210.
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2012 | Journal Article | LibreCat-ID: 13531
C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” The Journal of Physical Chemistry C, vol. 116, pp. 24098–24106, 2012.
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2012 | Journal Article | LibreCat-ID: 13534
S. Wall et al., “Atomistic Picture of Charge Density Wave Formation at Surfaces,” Physical Review Letters, vol. 109, no. 18, 2012.
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2012 | Journal Article | LibreCat-ID: 13535
S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 59, no. 9, pp. 1925–1928, 2012.
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2012 | Journal Article | LibreCat-ID: 13536
A. Riefer, S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Linear and nonlinear optical response of LiNbO3 calculated from first principles,” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, pp. 1929–1933, 2012.
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2012 | Journal Article | LibreCat-ID: 13538
A. Riefer, S. Sanna, and W. G. Schmidt, “Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces,” Physical Review B, vol. 86, no. 12, 2012.
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2012 | Journal Article | LibreCat-ID: 13539
S. Rode et al., “Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy,” Physical Review B, vol. 86, no. 7, 2012.
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2012 | Journal Article | LibreCat-ID: 13541
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and W. G. Schmidt, “Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2,” Physical Review B, vol. 86, no. 6, 2012.
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2012 | Journal Article | LibreCat-ID: 13542
P. Thissen et al., “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces,” Journal of the American Chemical Society, vol. 134, pp. 8869–8874, 2012.
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2012 | Journal Article | LibreCat-ID: 13543
E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free phthalocyanine molecules and Au(110) substrates,” Surface Science, vol. 606, pp. 1120–1125, 2012.
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2012 | Journal Article | LibreCat-ID: 13545
M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, 2012.
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2012 | Journal Article | LibreCat-ID: 13546
A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response,” Physical Review B, vol. 85, no. 16, 2012.
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2012 | Journal Article | LibreCat-ID: 13548
P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” Surface Science, vol. 606, pp. 902–907, 2012.
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2012 | Journal Article | LibreCat-ID: 13560
R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the LiNbO3(0001) surface,” physica status solidi (c), vol. 9, no. 6, pp. 1361–1365, 2012.
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2012 | Journal Article | LibreCat-ID: 13820
W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012.
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2012 | Journal Article | LibreCat-ID: 4136
F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” physica status solidi (c), vol. 9, no. 10–11, pp. 1968–1973, 2012, doi: 10.1002/pssc.201200198.
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2011 | Journal Article | LibreCat-ID: 13561
G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, and W. G. Schmidt, “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy,” Ferroelectrics, vol. 420, pp. 44–48, 2011.
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2011 | Journal Article | LibreCat-ID: 13563
W. G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann, “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, vol. 84, no. 11, 2011.
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2011 | Journal Article | LibreCat-ID: 13564
L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” Physical Review B, vol. 84, no. 11, 2011.
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2011 | Journal Article | LibreCat-ID: 13565
S. Müllegger et al., “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System,” ACS Nano, vol. 5, no. 8, pp. 6480–6486, 2011.
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2011 | Journal Article | LibreCat-ID: 13566
F. Hoehne et al., “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” Physical Review Letters, vol. 106, no. 19, 2011.
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2011 | Journal Article | LibreCat-ID: 13567
A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” Optical Materials, vol. 33, pp. 1041–1044, 2011.
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2011 | Journal Article | LibreCat-ID: 13568
C. Mietze et al., “Band offsets in cubic GaN/AlN superlattices,” Physical Review B, vol. 83, no. 19, 2011.
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2011 | Journal Article | LibreCat-ID: 13569
P. P. Favero, A. C. Ferraz, W. G. Schmidt, and R. Miotto, “Driving forces for the adsorption of cyclopentene on InP(001),” Surface Science, vol. 605, pp. 824–830, 2011.
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2011 | Journal Article | LibreCat-ID: 13570
S. Müllegger et al., “Asymmetric saddling of single porphyrin molecules on Au(111),” Physical Review B, vol. 83, no. 16, 2011.
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2011 | Journal Article | LibreCat-ID: 13571
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane adsorption on graphene from first principles including dispersion interaction,” Surface Science, vol. 605, pp. 746–749, 2011.
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2011 | Journal Article | LibreCat-ID: 13823
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, pp. 1751–1756, 2011.
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2011 | Journal Article | LibreCat-ID: 13824
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon,” Physical Review B, vol. 84, no. 6, 2011.
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2011 | Journal Article | LibreCat-ID: 13825
S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “Barium titanate ground- and excited-state properties from first-principles calculations,” Physical Review B, vol. 83, no. 5, 2011.
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2011 | Journal Article | LibreCat-ID: 4543
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,” Ferroelectrics, vol. 419, no. 1, pp. 1–8, 2011, doi: 10.1080/00150193.2011.594396.
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2010 | Journal Article | LibreCat-ID: 13573
C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no. 2, pp. 362–365, 2010.
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2010 | Journal Article | LibreCat-ID: 13574
U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010.
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2010 | Journal Article | LibreCat-ID: 13581
S. Wippermann et al., “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” physica status solidi (c), vol. 7, no. 2, pp. 133–136, 2010.
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2010 | Journal Article | LibreCat-ID: 13656
C. Bihler et al., “Manganese-hydrogen complexes inGa1−xMnxN,” Physical Review B, vol. 80, no. 20, 2010.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13826
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization,” The Journal of Physical Chemistry Letters, vol. 1, pp. 3266–3270, 2010.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13827
S. Wippermann and W. G. Schmidt, “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array,” Physical Review Letters, vol. 105, no. 12, 2010.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13828
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Defects in carbon implanted silicon calculated by classical potentials and first-principles methods,” Physical Review B, vol. 82, no. 9, 2010.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13829
A. V. Krivosheeva, S. Sanna, and W. G. Schmidt, “First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2),” Computational Materials Science, vol. 49, no. 4, pp. 895–898, 2010.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13830
E. Rauls, J. Wiebe, and W. G. Schmidt, “Understanding the cubic AlN growth plane from first principles,” Journal of Crystal Growth, vol. 312, pp. 2892–2895, 2010.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13831
E. Speiser et al., “Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy,” physica status solidi (b), vol. 247, no. 8, pp. 2033–2039, 2010.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13832
C. Thierfelder and W. G. Schmidt, “First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111),” Physical Review B, vol. 82, no. 11, 2010.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13833
S. Sanna and W. G. Schmidt, “Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory,” Physical Review B, vol. 81, no. 21, 2010.
LibreCat | DOI
 

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