M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            &;scp&;Nheterocyclic&;/scp&;            carbenes on Cu(111) and Au(111),”10.1002/jcc.26801__Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi:10.1002/jcc.26801 .

S. V. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory,”10.1002/jcc.26363__Journal of Computational Chemistry, pp. 1921–1930, 2020, doi:10.1002/jcc.26363 .

S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory,”10.1002/jcc.26363__Journal of Computational Chemistry, pp. 1921–1930, 2020, doi:10.1002/jcc.26363 .

P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,”10.1002/jcc.25641__Journal of Computational Chemistry, pp. 712–716, 2018, doi:10.1002/jcc.25641 .

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.

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.

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.

A. Köster et al., “Assessing the accuracy of improved force-matched water models derived fromAb initiomolecular dynamics simulations,” Journal of Computational Chemistry, pp. 1828–1838, 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.

M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016.

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.

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.

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.

M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-;c-oxo and ;c-;72:;72-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” Journal of Computational Chemistry, vol. 34, pp. 1035–1045, 2013.

M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt, “Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials,” Journal of Computational Chemistry, vol. 25, no. 1, pp. 112–122, 2004.