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
2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., Dues, C., Schmidt, W. G., Timmer, F., Wollschläger, J., Franz, M., … Dähne, M. (2016). Rare-earth silicide thin films on the Si(111) surface. Physical Review B, 93(19). https://doi.org/10.1103/physrevb.93.195407
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13487
Witte, M., Gerstmann, U., Neuba, A., Henkel, G., & Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37, 1005–1018. https://doi.org/10.1002/jcc.24289
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13488
Miccoli, I., Edler, F., Pfnür, H., Appelfeller, S., Dähne, M., Holtgrewe, K., … Tegenkamp, C. (2016). Atomic size effects studied by transport in single silicide nanowires. Physical Review B. https://doi.org/10.1103/physrevb.93.125412
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B., Elemans, J. A. A. W., … Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition, 2350–2355. https://doi.org/10.1002/anie.201508404
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13492
Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G., … Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology, 27. https://doi.org/10.1088/0957-4484/27/2/025704
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13815
Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H., … Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902. https://doi.org/10.1039/c6cp05661j
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13816
Yeom, H. W., Oh, D. M., Wippermann, S., & Schmidt, W. G. (2016). Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano, 10, 810–814. https://doi.org/10.1021/acsnano.5b05925
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 10026
Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., Yu, H., Wang, Y., & Zhang, H. (2016). Vibrational properties of LiNb1−xTaxO3 mixed crystals. Physical Review B. https://doi.org/10.1103/physrevb.93.184305
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 10030
Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter, 27(38). https://doi.org/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., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S., … Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22). https://doi.org/10.1103/physrevb.92.220418
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, H., Schmidt, W. G., & Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science, 278–281. https://doi.org/10.1016/j.susc.2015.01.013
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, H., Rauls, E., & Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science, 260–265. https://doi.org/10.1016/j.susc.2015.03.007
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13496
Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A., … Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B, 92(8). https://doi.org/10.1103/physrevb.92.085426
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, A., Schmidt, W. G., Denk, M., Cobet, C., Hohage, M., Zeppenfeld, P., & Hingerl, K. (2015). Water adsorbate influence on the Cu(110) surface optical response. Surface Science, 641, 231–236. https://doi.org/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, W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†. Journal of Computational Chemistry, 36(21–22), 1672–1685. https://doi.org/10.1002/jcc.23983
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13499
Thissen, P., Fuchs, E., Roodenko, K., Peixoto, T., Batchelor, B., Smith, D., … Chabal, Y. (2015). Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C, 119, 16947–16953. https://doi.org/10.1021/acs.jpcc.5b03816
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., Schmidt, W. G., Rauls, E., Ortmann, F., & Gerstmann, U. (2015). Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B, 119, 6481–6491. https://doi.org/10.1021/acs.jpcb.5b03615
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G., … Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19). https://doi.org/10.1103/physrevb.91.195441
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13503
Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., & Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics, 17, 8776–8783. https://doi.org/10.1039/c4cp05271d
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13504
Sanna, S., Dues, C., & Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science, 103, 145–150. https://doi.org/10.1016/j.commatsci.2015.03.025
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., & Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics, 17, 8776–8783. https://doi.org/10.1039/c4cp05271d
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13506
Sanson, A., Zaltron, A., Argiolas, N., Sada, C., Bazzan, M., Schmidt, W. G., & Sanna, S. (2015). Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B, 91. https://doi.org/10.1103/physrevb.91.094109
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., & Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B, 91. https://doi.org/10.1103/physrevb.91.035302
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 13818
Neuba, A., Rohrmüller, M., Hölscher, R., Schmidt, W. G., & Henkel, G. (2015). A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta, 430, 225–238. https://doi.org/10.1016/j.ica.2015.03.015
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 22947
Oreshnikov, I., Driben, R., & Yulin, A. V. (2015). Interaction of high-order solitons with external dispersive waves. Optics Letters, Article 5554. https://doi.org/10.1364/ol.40.005554
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 10036
Hölscher, R., Schmidt, W. G., & Sanna, S. (2014). Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C, 10213–10220. https://doi.org/10.1021/jp502936f
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., Paulheim, A., Sokolowski, M., Aldahhak, H., Rauls, E., & Schmidt, W. G. (2014). Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C, 118, 29911–29918. https://doi.org/10.1021/jp509663s
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13509
Oh, D. M., Wippermann, S., Schmidt, W. G., & Yeom, H. W. (2014). Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B, 90(15). https://doi.org/10.1103/physrevb.90.155432
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt, W. G., & Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). Journal of Computational Chemistry, 35(29–30), 2146–2161. https://doi.org/10.1002/jcc.23740
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13511
Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., & Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter, 26. https://doi.org/10.1088/0953-8984/26/25/253201
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13512
Sanna, S., Schmidt, W. G., & Thissen, P. (2014). Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001). The Journal of Physical Chemistry C, 118, 8007–8013. https://doi.org/10.1021/jp500170t
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., & Schmidt, W. G. (2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B, 89(16). https://doi.org/10.1103/physrevb.89.165431
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13514
Li, Y., Schmidt, W. G., & Sanna, S. (2014). IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B, 89(9). https://doi.org/10.1103/physrevb.89.094111
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., Hölscher, R., & Schmidt, W. G. (2014). Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. Applied Surface Science, 70–78. https://doi.org/10.1016/j.apsusc.2014.01.104
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., & Kühnle, A. (2014). Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B, 89(7). https://doi.org/10.1103/physrevb.89.075403
LibreCat
| DOI
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., … Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, & M. M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13 (pp. 93–104). Cham: Springer. https://doi.org/10.1007/978-3-319-02165-2_8
LibreCat
| Files available
| DOI
| WoS
2013 | Journal Article | LibreCat-ID: 13517
Jesser, A., Rohrmüller, M., Schmidt, W. G., & Herres-Pawlis, S. (2013). Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. Journal of Computational Chemistry, 35(1–2), 1–17. https://doi.org/10.1002/jcc.23449
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., … Horn-von Hoegen, M. (2013). Friggeet al.Reply: Physical Review Letters, 111, 149602. https://doi.org/10.1103/physrevlett.111.149602
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13519
Riefer, A., Sanna, S., & Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics, 447, 78–85. https://doi.org/10.1080/00150193.2013.821904
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi, K., … Kühnle, A. (2013). Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. Physical Review B, 88. https://doi.org/10.1103/physrevb.88.115422
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, H., Schmidt, W. G., & Rauls, E. (2013). Adsorption of PTCDA on NaCl(100) and KCl(100). Surface Science, 617, 242–248. https://doi.org/10.1016/j.susc.2013.08.003
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13523
Longo, R. C., Cho, K., Schmidt, W. G., Chabal, Y. J., & Thissen, P. (2013). Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. Advanced Functional Materials, 23, 3471–3477. https://doi.org/10.1002/adfm.201202808
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13525 | 
Riefer, A., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B, 87(19). https://doi.org/10.1103/PhysRevB.87.195208
LibreCat
| Files available
| DOI
| WoS
2013 | Journal Article | LibreCat-ID: 13526
Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer, A., … Mattay, J. (2013). Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. CrystEngComm, 15(21). https://doi.org/10.1039/c2ce26388b
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., Herres-Pawlis, S., Witte, M., & Schmidt, W. G. (2013). Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. Journal of Computational Chemistry, 34, 1035–1045. https://doi.org/10.1002/jcc.23230
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13528
George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L., … Gerstmann, U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. Physical Review Letters, 110(13). https://doi.org/10.1103/physrevlett.110.136803
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., Sanna, S., & Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics, 447, 78–85. https://doi.org/10.1080/00150193.2013.821904
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13520
Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M., Widhalm, A., & Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. Ferroelectrics, 447(1), 63–68. https://doi.org/10.1080/00150193.2013.821893
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., Rauls, E., Schmidt, W. G., Röppischer, M., Cobet, C., Esser, N., Schupp, T., As, D. J., Feneberg, M., & Goldhahn, R. (2013). Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. Physical Review B, 87(19). https://doi.org/10.1103/physrevb.87.195210
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13531
Schmidt, C., Breuer, T., Wippermann, S., Schmidt, W. G., & Witte, G. (2012). Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. The Journal of Physical Chemistry C, 116, 24098–24106. https://doi.org/10.1021/jp307316r
LibreCat
| DOI