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347 Publications
2017 | Journal Article | LibreCat-ID: 13422
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
LibreCat
| DOI
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
2017 | Journal Article | LibreCat-ID: 13423
On-Surface Site-Selective Cyclization of Corrole Radicals
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
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| DOI
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
2017 | Journal Article | LibreCat-ID: 13424
X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
LibreCat
| DOI
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
2017 | Journal Article | LibreCat-ID: 13425
Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
LibreCat
| DOI
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
2017 | Journal Article | LibreCat-ID: 13426
Tuning the conductivity along atomic chains by selective chemisorption
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
LibreCat
| DOI
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
2017 | Journal Article | LibreCat-ID: 13427
Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing
D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.
LibreCat
| DOI
D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.
2017 | Journal Article | LibreCat-ID: 10021 | 
Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
LibreCat
| Files available
| DOI
| WoS
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
2017 | Journal Article | LibreCat-ID: 10023 |
Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
LibreCat
| Files available
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F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
2017 | Journal Article | LibreCat-ID: 13803
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
LibreCat
| DOI
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
2016 | Journal Article | LibreCat-ID: 13458
Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations
M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).
LibreCat
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M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).
2016 | Journal Article | LibreCat-ID: 13459
Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces
A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902.
LibreCat
| DOI
A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902.
2016 | Journal Article | LibreCat-ID: 10024 |
LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
LibreCat
| Files available
| DOI
| WoS
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
2016 | Journal Article | LibreCat-ID: 10025
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.
LibreCat
| Files available
| DOI
| WoS
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.
2016 | Journal Article | LibreCat-ID: 13475
Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)
F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B 94 (2016).
LibreCat
| DOI
F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B 94 (2016).
2016 | Journal Article | LibreCat-ID: 13476
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
LibreCat
| DOI
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
2016 | Journal Article | LibreCat-ID: 13477
Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
LibreCat
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M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
2016 | Journal Article | LibreCat-ID: 13478
Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires
E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).
LibreCat
| DOI
E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).
2016 | Journal Article | LibreCat-ID: 13479
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles
A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
LibreCat
| DOI
A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
2016 | Journal Article | LibreCat-ID: 13480
Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937.
LibreCat
| DOI
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937.
2016 | Journal Article | LibreCat-ID: 13481
Grand canonical Peierls transition in In/Si(111)
E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B 93 (2016).
LibreCat
| DOI
E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B 93 (2016).