Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &; Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761.https://doi.org/10.1002/jcc.24798 

Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M.,https://doi.org/10.1021/acsnano.7b00766__Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391.https://doi.org/10.1021/acsnano.7b00766 

Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S.,https://doi.org/10.1021/acs.jpcc.6b09935__Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200.https://doi.org/10.1021/acs.jpcc.6b09935 

Rohrmüller, M., Schmidt, W. G., &; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12).https://doi.org/10.1103/physrevb.95.125310 

Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S.,https://doi.org/10.1103/physrevb.95.125409__Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12).https://doi.org/10.1103/physrevb.95.125409 

Nozaki, D., Lücke, A., &; Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters, 727–732.https://doi.org/10.1021/acs.jpclett.6b02989 

Friedrich, M., Schmidt, W. G., Schindlmayr, A., &; Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3).https://doi.org/10.1103/PhysRevMaterials.1.034401 

Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering, 2017.https://doi.org/10.1155/2017/3981317 

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M.,https://doi.org/10.1088/1361-648x/aa8f79__Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46).https://doi.org/10.1088/1361-648x/aa8f79 

Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S.,https://doi.org/10.1103/physrevb.94.235304__Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B, 94(23).https://doi.org/10.1103/physrevb.94.235304 

Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H.,https://doi.org/10.1039/c6cp05661j__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 

Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7).https://doi.org/10.1103/PhysRevB.93.075205 

Friedrich, M., Schindlmayr, A., Schmidt, W. G., &; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B, 253(4), 683–689.https://doi.org/10.1002/pssb.201552576 

Timmer, F., Oelke, R., Dues, C., Sanna, S., Schmidt, W. G., Franz, M.,https://doi.org/10.1103/physrevb.94.205431__Wollschläger, J. (2016). Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B, 94(20).https://doi.org/10.1103/physrevb.94.205431 

Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G.,https://doi.org/10.1021/acs.inorgchem.6b01704__Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706.https://doi.org/10.1021/acs.inorgchem.6b01704 

Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M.,https://doi.org/10.1002/jcc.24439__Herres-Pawlis, S. (2016). Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192.https://doi.org/10.1002/jcc.24439 

Speiser, E., Esser, N., Wippermann, S., &; Schmidt, W. G. (2016). Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B, 94(7).https://doi.org/10.1103/physrevb.94.075417 

Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &; Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580.https://doi.org/10.1021/acs.jpcb.6b03598 

Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., &; Sokolowski, M. (2016). 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, 10, 11926–11937.https://doi.org/10.1021/acs.jpcc.6b01956 

Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., &; Esser, N. (2016). Grand canonical Peierls transition in In/Si(111). Physical Review B, 93(24).https://doi.org/10.1103/physrevb.93.241407