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377 Publications
2017 | Journal Article | LibreCat-ID: 13422
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017, doi: 10.1002/jcc.24798.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017, doi: 10.1002/jcc.24878.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13414
A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017, doi: 10.1103/physrevb.96.235206.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13420
D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017, doi: 10.1002/jcc.24812.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13418
S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, Art. no. 413001, 2017, doi: 10.1088/1361-648x/aa818d.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13412
D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017, doi: 10.1016/j.tet.2017.11.053.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13803
P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, Art. no. 465901, 2017, doi: 10.1088/1361-648x/aa8f79.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 7481
A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, Art. no. 215702, 2017, doi: 10.1088/1361-648x/aa6b2a.
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| PubMed | Europe PMC
2016 | Journal Article | LibreCat-ID: 10026
M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 10024 | 
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, Art. no. 075205, 2016, doi: 10.1103/PhysRevB.93.075205.
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2016 | Journal Article | LibreCat-ID: 10025
M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016, doi: 10.1002/pssb.201552576.
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| DOI
| WoS
2016 | Journal Article | LibreCat-ID: 13492
S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, Art. no. 025704, 2016, doi: 10.1088/0957-4484/27/2/025704.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13491
W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016, doi: 10.1002/anie.201508404.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13476
N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016, doi: 10.1021/acs.inorgchem.6b01704.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13477
M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: 10.1002/jcc.24439.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13479
A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016, doi: 10.1021/acs.jpcb.6b03598.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13480
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “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, vol. 10, pp. 11926–11937, 2016, doi: 10.1021/acs.jpcc.6b01956.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13485
S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,” Physical Review B, vol. 93, no. 19, 2016, doi: 10.1103/physrevb.93.195407.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13487
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13481
E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016, doi: 10.1103/physrevb.93.241407.
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