Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
347 Publications
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
LibreCat
| Files available
| DOI
| WoS
| PubMed | Europe PMC
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| Files available
| DOI
| WoS
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| Files available
| DOI
| WoS
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
LibreCat
| Files available
| DOI
| WoS
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| Files available
| DOI
| WoS
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
LibreCat
| Files available
| DOI
| WoS
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| Files available
| DOI
| WoS
| PubMed | Europe PMC
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| Files available
| DOI
| WoS
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
LibreCat
| 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
LibreCat
| Files available
| DOI
| 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
LibreCat
| 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
LibreCat
| 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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| Files available
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI