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
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| Files available
| DOI
| WoS
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.
LibreCat
| DOI
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.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 13525 |
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.
LibreCat
| Files available
| DOI
| WoS
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| Files available
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| Files available
| DOI
| WoS