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.
377 Publications
2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., Wall, S., Krenzer, B., Wippermann, St., Sanna, S., Klasing, F., Hanisch-Blicharski, A., Kammler, M., Schmidt, W. G., & 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: 13528
George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L., Rech, B., Lips, K., Rohrmüller, M., Rauls, E., Schmidt, W. G., & 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: 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: 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), Article 195208. 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., Rauls, E., Schmidt, W. G., & 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), Article 4225. https://doi.org/10.1039/c2ce26388b
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 | Book Chapter | LibreCat-ID: 18475
Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., & 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). Springer. https://doi.org/10.1007/978-3-319-02165-2_8
LibreCat
| Files available
| DOI
| WoS
2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., & Mattay, J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B, 85(16). https://doi.org/10.1103/physrevb.85.165202
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13545
Landmann, M., Rauls, E., & Schmidt, W. G. (2012). The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter, 24, Article 195503. https://doi.org/10.1088/0953-8984/24/19/195503
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13548
Thissen, P., Thissen, V., Wippermann, S., Chabal, Y. J., Grundmeier, G., & Schmidt, W. G. (2012). pH-dependent structure and energetics of H2O/MgO(100). Surface Science, 606, 902–907. https://doi.org/10.1016/j.susc.2012.01.018
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13542
Thissen, P., Peixoto, T., Longo, R. C., Peng, W., Schmidt, W. G., Cho, K., & Chabal, Y. J. (2012). Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. Journal of the American Chemical Society, 134, 8869–8874. https://doi.org/10.1021/ja300270w
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., Schmidt, W. G., Pertram, T., & Wandelt, K. (2012). Interplay between metal-free phthalocyanine molecules and Au(110) substrates. Surface Science, 606, 1120–1125. https://doi.org/10.1016/j.susc.2012.03.010
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., Sanna, S., & Schmidt, W. G. (2012). Adsorption of OH and H at the LiNbO3(0001) surface. Physica Status Solidi (c), 9(6), 1361–1365. https://doi.org/10.1002/pssc.201100534
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13539
Rode, S., Hölscher, R., Sanna, S., Klassen, S., Kobayashi, K., Yamada, H., Schmidt, W. G., & Kühnle, A. (2012). Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. Physical Review B, 86(7). https://doi.org/10.1103/physrevb.86.075468
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13534
Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., Hanisch-Blicharski, A., Kammler, M., Schmidt, W. G., & Horn-von Hoegen, M. (2012). Atomistic Picture of Charge Density Wave Formation at Surfaces. Physical Review Letters, 109(18). https://doi.org/10.1103/physrevlett.109.186101
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13536
Riefer, A., Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2012). Linear and nonlinear optical response of LiNbO3 calculated from first principles. IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, 59(9), 1929–1933. https://doi.org/10.1109/tuffc.2012.2409
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., Köhler, T., Köppen, S., Rauls, E., Frauenheim, T., & Schmidt, W. G. (2012). Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. Physical Review B, 86(6). https://doi.org/10.1103/physrevb.86.064201
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
2012 | Journal Article | LibreCat-ID: 13535
Sanna, S., & Schmidt, W. G. (2012). Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, 59(9), 1925–1928. https://doi.org/10.1109/tuffc.2012.2408
LibreCat
| DOI