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347 Publications
2020 | Journal Article | LibreCat-ID: 19189 | 
Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363
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2020 | Journal Article | LibreCat-ID: 20682
Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402
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2019 | Journal Article | LibreCat-ID: 10014 |
Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials. 2019;3(5). doi:10.1103/PhysRevMaterials.3.054401
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2019 | Journal Article | LibreCat-ID: 29746
Nicholson CW, Puppin M, Lücke A, et al. Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy. Physical Review B. 2019;99(15). doi:10.1103/physrevb.99.155107
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2019 | Journal Article | LibreCat-ID: 10015
Dues C, Schmidt WG, Sanna S. Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega. Published online 2019:3850-3859. doi:10.1021/acsomega.8b03271
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2019 | Journal Article | LibreCat-ID: 13365 |
Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
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2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c
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2018 | Journal Article | LibreCat-ID: 13407
Naumova M, Khakhulin D, Rebarz M, et al. Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics. 2018:6274-6286. doi:10.1039/c7cp04880g
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2018 | Journal Article | LibreCat-ID: 13408
Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421
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2018 | Journal Article | LibreCat-ID: 13409
Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135
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2018 | Journal Article | LibreCat-ID: 13410 |
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials. 2018;2(1). doi:10.1103/PhysRevMaterials.2.019902
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2018 | Journal Article | LibreCat-ID: 13411
Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B. 2018;97(3). doi:10.1103/physrevb.97.035412
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2018 | Journal Article | LibreCat-ID: 13413
Seino K, Sanna S, Schmidt WG. Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science. 2018;667:101-104. doi:10.1016/j.susc.2017.10.005
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2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421
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2018 | Journal Article | LibreCat-ID: 17065
Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. physica status solidi (b). 2018;(256). doi:10.1002/pssb.201800314
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2018 | Journal Article | LibreCat-ID: 10018
Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications. 2018;9. doi:10.1038/s41467-018-05229-x
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2018 | Journal Article | LibreCat-ID: 13405
Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
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2018 | Journal Article | LibreCat-ID: 13406
Mamiyev Z, Lichtenstein T, Tegenkamp C, et al. Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials. 2018;2(6). doi:10.1103/physrevmaterials.2.066002
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2018 | Journal Article | LibreCat-ID: 13403
Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B. 2018;98(19). doi:10.1103/physrevb.98.195204
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2018 | Journal Article | LibreCat-ID: 13404
Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B. 2018;98(12). doi:10.1103/physrevb.98.121402
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2017 | Journal Article | LibreCat-ID: 7481
Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21). doi:10.1088/1361-648x/aa6b2a
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2017 | Journal Article | LibreCat-ID: 13412
Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron. 2017:142-149. doi:10.1016/j.tet.2017.11.053
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2017 | Journal Article | LibreCat-ID: 13414
Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206
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2017 | Journal Article | LibreCat-ID: 13415
Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials. 2017;1(5). doi:10.1103/physrevmaterials.1.055002
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2017 | Journal Article | LibreCat-ID: 13416 |
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406
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2017 | Journal Article | LibreCat-ID: 13417
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
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2017 | Journal Article | LibreCat-ID: 13418
Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d
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2017 | Journal Article | LibreCat-ID: 13419
Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432
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2017 | Journal Article | LibreCat-ID: 13420
Nozaki D, Schmidt WG. Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry. 2017;38:1685-1692. doi:10.1002/jcc.24812
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2017 | Journal Article | LibreCat-ID: 13421
Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical Review B. 2017;95(15). doi:10.1103/physrevb.95.155310
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2017 | Journal Article | LibreCat-ID: 13422
Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry. 2017:1752-1761. doi:10.1002/jcc.24798
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2017 | Journal Article | LibreCat-ID: 13423
Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. 2017:3383-3391. doi:10.1021/acsnano.7b00766
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2017 | Journal Article | LibreCat-ID: 13424
Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935
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2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310
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2017 | Journal Article | LibreCat-ID: 13426
Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125409
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2017 | Journal Article | LibreCat-ID: 13427
Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters. 2017:727-732. doi:10.1021/acs.jpclett.6b02989
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2017 | Journal Article | LibreCat-ID: 10021 |
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401
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2017 | Journal Article | LibreCat-ID: 10023 |
Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
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2017 | Journal Article | LibreCat-ID: 13803
Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter. 2017;29(46). doi:10.1088/1361-648x/aa8f79
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2016 | Journal Article | LibreCat-ID: 13458
Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B. 2016;94(23). doi:10.1103/physrevb.94.235304
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2016 | Journal Article | LibreCat-ID: 13459
Paulheim A, Marquardt C, Sokolowski M, 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. 2016;18:32891-32902. doi:10.1039/c6cp05661j
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2016 | Journal Article | LibreCat-ID: 10024 |
Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205
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2016 | Journal Article | LibreCat-ID: 10025
Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
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2016 | Journal Article | LibreCat-ID: 13475
Timmer F, Oelke R, Dues C, et al. Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B. 2016;94(20). doi:10.1103/physrevb.94.205431
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2016 | Journal Article | LibreCat-ID: 13476
Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704
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2016 | Journal Article | LibreCat-ID: 13477
Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439
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2016 | Journal Article | LibreCat-ID: 13478
Speiser E, Esser N, Wippermann S, Schmidt WG. Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B. 2016;94(7). doi:10.1103/physrevb.94.075417
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2016 | Journal Article | LibreCat-ID: 13479
Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
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2016 | Journal Article | LibreCat-ID: 13480
Paulheim A, Marquardt C, Aldahhak H, Rauls E, Schmidt WG, Sokolowski M. 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. 2016;10:11926-11937. doi:10.1021/acs.jpcc.6b01956
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2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann E, Sanna S, Schmidt WG, Speiser E, Esser N. Grand canonical Peierls transition in In/Si(111). Physical Review B. 2016;93(24). doi:10.1103/physrevb.93.241407
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2016 | Journal Article | LibreCat-ID: 13485
Sanna S, Dues C, Schmidt WG, et al. Rare-earth silicide thin films on the Si(111) surface. Physical Review B. 2016;93(19). doi:10.1103/physrevb.93.195407
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2016 | Journal Article | LibreCat-ID: 13487
Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37:1005-1018. doi:10.1002/jcc.24289
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2016 | Journal Article | LibreCat-ID: 13488
Miccoli I, Edler F, Pfnür H, et al. Atomic size effects studied by transport in single silicide nanowires. Physical Review B. 2016. doi:10.1103/physrevb.93.125412
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2016 | Journal Article | LibreCat-ID: 13491
Schöfberger W, Faschinger F, Chattopadhyay S, et al. A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition. 2016:2350-2355. doi:10.1002/anie.201508404
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2016 | Journal Article | LibreCat-ID: 13492
Tebi S, Aldahhak H, Serrano G, et al. Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology. 2016;27. doi:10.1088/0957-4484/27/2/025704
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2016 | Journal Article | LibreCat-ID: 13815
Paulheim A, Marquardt C, Sokolowski M, 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. 2016;18:32891-32902. doi:10.1039/c6cp05661j
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2016 | Journal Article | LibreCat-ID: 13816
Yeom HW, Oh DM, Wippermann S, Schmidt WG. Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano. 2016;10:810-814. doi:10.1021/acsnano.5b05925
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2016 | Journal Article | LibreCat-ID: 10026
Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3 mixed crystals. Physical Review B. Published online 2016. doi:10.1103/physrevb.93.184305
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2015 | Journal Article | LibreCat-ID: 10030
Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter. 2015;27(38). doi:10.1088/0953-8984/27/38/385402
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2015 | Journal Article | LibreCat-ID: 13493
Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B. 2015;92(22). doi:10.1103/physrevb.92.220418
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2015 | Journal Article | LibreCat-ID: 13494
Aldahhak H, Schmidt WG, Rauls E. Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science. 2015:278-281. doi:10.1016/j.susc.2015.01.013
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2015 | Journal Article | LibreCat-ID: 13495
Aldahhak H, Rauls E, Schmidt WG. Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science. 2015:260-265. doi:10.1016/j.susc.2015.03.007
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2015 | Journal Article | LibreCat-ID: 13496
Edler F, Miccoli I, Demuth S, et al. Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B. 2015;92(8). doi:10.1103/physrevb.92.085426
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2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl A, Schmidt WG, Denk M, et al. Water adsorbate influence on the Cu(110) surface optical response. Surface Science. 2015;641:231-236. doi:10.1016/j.susc.2015.07.020
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2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller M, Hoffmann A, Thierfelder C, Herres-Pawlis S, Schmidt WG. The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†. Journal of Computational Chemistry. 2015;36(21-22):1672-1685. doi:10.1002/jcc.23983
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2015 | Journal Article | LibreCat-ID: 13499
Thissen P, Fuchs E, Roodenko K, et al. Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C. 2015;119:16947-16953. doi:10.1021/acs.jpcc.5b03816
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2015 | Journal Article | LibreCat-ID: 13500
Lücke A, Schmidt WG, Rauls E, Ortmann F, Gerstmann U. Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B. 2015;119:6481-6491. doi:10.1021/acs.jpcb.5b03615
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2015 | Journal Article | LibreCat-ID: 13502
Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441
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2015 | Journal Article | LibreCat-ID: 13503
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: 13504
Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science. 2015;103:145-150. doi:10.1016/j.commatsci.2015.03.025
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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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| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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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| WoS
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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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| DOI
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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| DOI
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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