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.

S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017.

H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017.

M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017.

F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017.

D. Nozaki, A. Lücke, and W. G. Schmidt, “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, pp. 727–732, 2017.

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017.

F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, 2017.

P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, 2017.

M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” Physical Review B, vol. 94, no. 23, 2016.

A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.

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, 2016.

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.

F. Timmer et al., “Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111),” Physical Review B, vol. 94, no. 20, 2016.

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.

M. Witte et al., “Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016.

E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol. 94, no. 7, 2016.

A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016.

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.

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.