Jain, M., Gerstmann, U., Schmidt, W. G., &; Aldahhak, H. (2021). Adatom mediated adsorption of            &;scp&;Nheterocyclic&;/scp&;            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry, 43(6), 413–420.https://doi.org/10.1002/jcc.26801 

Badalov, S. V., Wilhelm, R., &; Schmidt, W. G. (2020). Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory. Journal of Computational Chemistry, 1921–1930.https://doi.org/10.1002/jcc.26363 

Badalov, S., Wilhelm, R., &; Schmidt, W. G. (2020). Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory. Journal of Computational Chemistry, 1921–1930.https://doi.org/10.1002/jcc.26363 

Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716.https://doi.org/10.1002/jcc.25641 

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282.https://doi.org/10.1002/jcc.24878 

Nozaki, D., &; Schmidt, W. G. (2017). Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry, 38, 1685–1692.https://doi.org/10.1002/jcc.24812 

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 

Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &; Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived fromAb initiomolecular dynamics simulations. Journal of Computational Chemistry, 1828–1838.https://doi.org/10.1002/jcc.24398 

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 

Witte, M., Gerstmann, U., Neuba, A., Henkel, G., &; Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37, 1005–1018.https://doi.org/10.1002/jcc.24289