@articleJain_Gerstmann_Schmidt_Aldahhak_2021, title=Adatom mediated adsorption of            &;scp&;Nheterocyclic&;/scp&;            carbenes on Cu(111) and Au(111), volume=43, DOI=10.1002/jcc.26801, number=6, journal=Journal of Computational Chemistry, publisher=Wiley, author=Jain, Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem, year=2021, pages=413–420 

@articleBadalov_Wilhelm_Schmidt_2020, title=Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory, DOI=10.1002/jcc.26363, journal=Journal of Computational Chemistry, author=Badalov, Sabuhi V. and Wilhelm, René and Schmidt, Wolf G., year=2020, pages=1921–1930 

@articleBadalov_Wilhelm_Schmidt_2020, title=Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory, DOI=10.1002/jcc.26363, journal=Journal of Computational Chemistry, publisher=Willey, author=Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero, year=2020, pages=1921–1930 

@articleMüller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title=Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes, DOI=10.1002/jcc.25641, journal=Journal of Computational Chemistry, author=Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D., year=2018, pages=712–716 

@articleLücke_Gerstmann_Kühne_Schmidt_2017, title=Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition, DOI=10.1002/jcc.24878, journal=Journal of Computational Chemistry, author=Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero, year=2017, pages=2276–2282 

@articleNozaki_Schmidt_2017, title=Current density analysis of electron transport through molecular wires in open quantum systems, volume=38, DOI=10.1002/jcc.24812, journal=Journal of Computational Chemistry, author=Nozaki, Daijiro and Schmidt, Wolf Gero, year=2017, pages=1685–1692 

@articleWitte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017, title=[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus, DOI=10.1002/jcc.24798, journal=Journal of Computational Chemistry, author=Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja, year=2017, pages=1752–1761 

@articleKöster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title=Assessing the accuracy of improved force-matched water models derived fromAb initiomolecular dynamics simulations, DOI=10.1002/jcc.24398, journal=Journal of Computational Chemistry, author=Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D., year=2016, pages=1828–1838 

@articleWitte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et al._2016, title=Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2, volume=37, DOI=10.1002/jcc.24439, number=23–24, journal=Journal of Computational Chemistry, author=Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and et al., year=2016, pages=2181–2192 

@articleWitte_Gerstmann_Neuba_Henkel_Schmidt_2016, title=Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2, volume=37, DOI=10.1002/jcc.24289, journal=Journal of Computational Chemistry, author=Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero, year=2016, pages=1005–1018 

@articleRohrmüller_Hoffmann_Thierfelder_Herres-Pawlis_Schmidt_2015, title=The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations, volume=36, DOI=10.1002/jcc.23983, number=21–22, journal=Journal of Computational Chemistry, author=Rohrmüller, Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja and Schmidt, Wolf Gero, year=2015, pages=1672–1685 

@articleHoffmann_Rohrmüller_Jesser_dos Santos Vieira_Schmidt_Herres-Pawlis_2014, title=Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II), volume=35, DOI=10.1002/jcc.23740, number=29–30, journal=Journal of Computational Chemistry, author=Hoffmann, Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines and Schmidt, Wolf Gero and Herres-Pawlis, Sonja, year=2014, pages=2146–2161 

@articleJesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title=Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory, volume=35, DOI=10.1002/jcc.23449, number=1–2, journal=Journal of Computational Chemistry, author=Jesser, Anton and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja, year=2013, pages=1–17 

@articleRohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title=Bis-;c-oxo and ;c-;72:;72-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory, volume=34, DOI=10.1002/jcc.23230, journal=Journal of Computational Chemistry, author=Rohrmüller, M. and Herres-Pawlis, S. and Witte, M. and Schmidt, Wolf Gero, year=2013, pages=1035–1045 

@articlePreuss_Schmidt_Seino_Furthmüller_Bechstedt_2004, title=Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials, volume=25, DOI=10.1002/jcc.10372, number=1, journal=Journal of Computational Chemistry, author=Preuss, M. and Schmidt, Wolf Gero and Seino, K. and Furthmüller, J. and Bechstedt, F., year=2004, pages=112–122