[{"author":[{"full_name":"Jain, Mitisha","last_name":"Jain","first_name":"Mitisha"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"}],"date_created":"2023-01-26T09:50:26Z","volume":43,"publisher":"Wiley","date_updated":"2025-12-05T13:57:51Z","doi":"10.1002/jcc.26801","title":"Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)","issue":"6","publication_status":"published","publication_identifier":{"issn":["0192-8651","1096-987X"]},"citation":{"ama":"Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/scp&#62;            carbenes on Cu(111) and Au(111). <i>Journal of Computational Chemistry</i>. 2021;43(6):413-420. doi:<a href=\"https://doi.org/10.1002/jcc.26801\">10.1002/jcc.26801</a>","chicago":"Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/Scp&#62;            Carbenes on Cu(111) and Au(111).” <i>Journal of Computational Chemistry</i> 43, no. 6 (2021): 413–20. <a href=\"https://doi.org/10.1002/jcc.26801\">https://doi.org/10.1002/jcc.26801</a>.","ieee":"M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/scp&#62;            carbenes on Cu(111) and Au(111),” <i>Journal of Computational Chemistry</i>, vol. 43, no. 6, pp. 413–420, 2021, doi: <a href=\"https://doi.org/10.1002/jcc.26801\">10.1002/jcc.26801</a>.","bibtex":"@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/scp&#62;            carbenes on Cu(111) and Au(111)}, volume={43}, DOI={<a href=\"https://doi.org/10.1002/jcc.26801\">10.1002/jcc.26801</a>}, 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} }","short":"M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.","mla":"Jain, Mitisha, et al. “Adatom Mediated Adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/Scp&#62;            Carbenes on Cu(111) and Au(111).” <i>Journal of Computational Chemistry</i>, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:<a href=\"https://doi.org/10.1002/jcc.26801\">10.1002/jcc.26801</a>.","apa":"Jain, M., Gerstmann, U., Schmidt, W. G., &#38; Aldahhak, H. (2021). Adatom mediated adsorption of            &#60;scp&#62;N‐heterocyclic&#60;/scp&#62;            carbenes on Cu(111) and Au(111). <i>Journal of Computational Chemistry</i>, <i>43</i>(6), 413–420. <a href=\"https://doi.org/10.1002/jcc.26801\">https://doi.org/10.1002/jcc.26801</a>"},"page":"413-420","intvolume":"        43","year":"2021","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"40250","language":[{"iso":"eng"}],"keyword":["Computational Mathematics","General Chemistry"],"type":"journal_article","publication":"Journal of Computational Chemistry","status":"public"},{"type":"journal_article","publication":"Journal of Computational Chemistry","status":"public","user_id":"78800","_id":"19207","language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["0192-8651","1096-987X"]},"citation":{"apa":"Badalov, S. V., Wilhelm, R., &#38; Schmidt, W. G. (2020). Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. <i>Journal of Computational Chemistry</i>, 1921–1930. <a href=\"https://doi.org/10.1002/jcc.26363\">https://doi.org/10.1002/jcc.26363</a>","short":"S.V. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","bibtex":"@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory}, DOI={<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>}, journal={Journal of Computational Chemistry}, author={Badalov, Sabuhi V. and Wilhelm, René and Schmidt, Wolf G.}, year={2020}, pages={1921–1930} }","mla":"Badalov, Sabuhi V., et al. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” <i>Journal of Computational Chemistry</i>, 2020, pp. 1921–30, doi:<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>.","chicago":"Badalov, Sabuhi V., René Wilhelm, and Wolf G. Schmidt. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” <i>Journal of Computational Chemistry</i>, 2020, 1921–30. <a href=\"https://doi.org/10.1002/jcc.26363\">https://doi.org/10.1002/jcc.26363</a>.","ieee":"S. V. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” <i>Journal of Computational Chemistry</i>, pp. 1921–1930, 2020, doi: <a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>.","ama":"Badalov SV, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. <i>Journal of Computational Chemistry</i>. Published online 2020:1921-1930. doi:<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>"},"page":"1921-1930","year":"2020","author":[{"last_name":"Badalov","full_name":"Badalov, Sabuhi V.","first_name":"Sabuhi V."},{"full_name":"Wilhelm, René","last_name":"Wilhelm","first_name":"René"},{"first_name":"Wolf G.","full_name":"Schmidt, Wolf G.","last_name":"Schmidt"}],"date_created":"2020-09-09T12:56:26Z","date_updated":"2023-04-16T18:19:55Z","doi":"10.1002/jcc.26363","title":"Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory"},{"language":[{"iso":"eng"}],"article_type":"original","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"19189","status":"public","abstract":[{"lang":"eng","text":"Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2."}],"type":"journal_article","publication":"Journal of Computational Chemistry","main_file_link":[{"open_access":"1","url":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363"}],"doi":"10.1002/jcc.26363","title":"Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory","author":[{"id":"78800","full_name":"Badalov, Sabuhi","orcid":"0000-0002-8481-4161","last_name":"Badalov","first_name":"Sabuhi"},{"first_name":"René","last_name":"Wilhelm","full_name":"Wilhelm, René"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2020-09-09T09:16:17Z","oa":"1","date_updated":"2023-04-21T09:47:30Z","publisher":"Willey","citation":{"apa":"Badalov, S., Wilhelm, R., &#38; Schmidt, W. G. (2020). Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. <i>Journal of Computational Chemistry</i>, 1921–1930. <a href=\"https://doi.org/10.1002/jcc.26363\">https://doi.org/10.1002/jcc.26363</a>","bibtex":"@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory}, DOI={<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>}, journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930} }","short":"S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","mla":"Badalov, Sabuhi, et al. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” <i>Journal of Computational Chemistry</i>, Willey, 2020, pp. 1921–30, doi:<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>.","ama":"Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. <i>Journal of Computational Chemistry</i>. Published online 2020:1921-1930. doi:<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>","ieee":"S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” <i>Journal of Computational Chemistry</i>, pp. 1921–1930, 2020, doi: <a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>.","chicago":"Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” <i>Journal of Computational Chemistry</i>, 2020, 1921–30. <a href=\"https://doi.org/10.1002/jcc.26363\">https://doi.org/10.1002/jcc.26363</a>."},"page":"1921-1930","year":"2020","related_material":{"link":[{"url":"https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf","relation":"supplementary_material"}]},"publication_status":"published","publication_identifier":{"issn":["0192-8651","1096-987X"]}},{"date_updated":"2025-12-16T07:25:40Z","volume":25,"author":[{"full_name":"Preuss, M.","last_name":"Preuss","first_name":"M."},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"K.","last_name":"Seino","full_name":"Seino, K."},{"full_name":"Furthmüller, J.","last_name":"Furthmüller","first_name":"J."},{"last_name":"Bechstedt","full_name":"Bechstedt, F.","first_name":"F."}],"date_created":"2019-10-09T12:41:29Z","title":"Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials","doi":"10.1002/jcc.10372","publication_identifier":{"issn":["0192-8651","1096-987X"]},"publication_status":"published","issue":"1","year":"2004","page":"112-122","intvolume":"        25","citation":{"ieee":"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,” <i>Journal of Computational Chemistry</i>, vol. 25, no. 1, pp. 112–122, 2004, doi: <a href=\"https://doi.org/10.1002/jcc.10372\">10.1002/jcc.10372</a>.","chicago":"Preuss, M., Wolf Gero Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt. “Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft Pseudopotentials.” <i>Journal of Computational Chemistry</i> 25, no. 1 (2004): 112–22. <a href=\"https://doi.org/10.1002/jcc.10372\">https://doi.org/10.1002/jcc.10372</a>.","ama":"Preuss M, Schmidt WG, Seino K, Furthmüller J, Bechstedt F. Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials. <i>Journal of Computational Chemistry</i>. 2004;25(1):112-122. doi:<a href=\"https://doi.org/10.1002/jcc.10372\">10.1002/jcc.10372</a>","apa":"Preuss, M., Schmidt, W. G., Seino, K., Furthmüller, J., &#38; Bechstedt, F. (2004). Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials. <i>Journal of Computational Chemistry</i>, <i>25</i>(1), 112–122. <a href=\"https://doi.org/10.1002/jcc.10372\">https://doi.org/10.1002/jcc.10372</a>","short":"M. Preuss, W.G. Schmidt, K. Seino, J. Furthmüller, F. Bechstedt, Journal of Computational Chemistry 25 (2004) 112–122.","bibtex":"@article{Preuss_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={<a href=\"https://doi.org/10.1002/jcc.10372\">10.1002/jcc.10372</a>}, 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} }","mla":"Preuss, M., et al. “Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft Pseudopotentials.” <i>Journal of Computational Chemistry</i>, vol. 25, no. 1, 2004, pp. 112–22, doi:<a href=\"https://doi.org/10.1002/jcc.10372\">10.1002/jcc.10372</a>."},"_id":"13722","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","language":[{"iso":"eng"}],"publication":"Journal of Computational Chemistry","type":"journal_article","status":"public"}]