[{"publication_status":"published","date_updated":"2025-12-05T13:57:51Z","intvolume":"        43","year":"2021","title":"Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)","author":[{"first_name":"Mitisha","last_name":"Jain","full_name":"Jain, Mitisha"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","id":"171"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"}],"publication_identifier":{"issn":["0192-8651","1096-987X"]},"doi":"10.1002/jcc.26801","language":[{"iso":"eng"}],"publication":"Journal of Computational Chemistry","issue":"6","keyword":["Computational Mathematics","General Chemistry"],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"date_created":"2023-01-26T09:50:26Z","status":"public","user_id":"16199","volume":43,"page":"413-420","publisher":"Wiley","_id":"40250","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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} }","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>","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>.","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>.","short":"M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.","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>.","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>"}},{"type":"journal_article","date_created":"2020-09-09T12:56:26Z","citation":{"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>.","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} }","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>","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>.","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.","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>."},"publication":"Journal of Computational Chemistry","user_id":"78800","doi":"10.1002/jcc.26363","language":[{"iso":"eng"}],"_id":"19207","page":"1921-1930","publication_status":"published","date_updated":"2023-04-16T18:19:55Z","publication_identifier":{"issn":["0192-8651","1096-987X"]},"author":[{"first_name":"Sabuhi V.","last_name":"Badalov","full_name":"Badalov, Sabuhi V."},{"first_name":"René","last_name":"Wilhelm","full_name":"Wilhelm, René"},{"first_name":"Wolf G.","last_name":"Schmidt","full_name":"Schmidt, Wolf G."}],"title":"Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory","year":"2020","status":"public"},{"publication":"Journal of Computational Chemistry","abstract":[{"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.","lang":"eng"}],"related_material":{"link":[{"relation":"supplementary_material","url":"https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf"}]},"date_created":"2020-09-09T09:16:17Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","author":[{"id":"78800","orcid":"0000-0002-8481-4161","last_name":"Badalov","first_name":"Sabuhi","full_name":"Badalov, Sabuhi"},{"full_name":"Wilhelm, René","last_name":"Wilhelm","first_name":"René"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"}],"publication_identifier":{"issn":["0192-8651","1096-987X"]},"year":"2020","title":"Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory","article_type":"original","publication_status":"published","date_updated":"2023-04-21T09:47:30Z","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1","url":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363"}],"doi":"10.1002/jcc.26363","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>","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>.","short":"S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","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>.","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>","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} }"},"project":[{"_id":"52","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"}],"oa":"1","status":"public","_id":"19189","publisher":"Willey","page":"1921-1930","user_id":"16199"},{"page":"712-716","language":[{"iso":"eng"}],"_id":"13405","doi":"10.1002/jcc.25641","user_id":"16199","title":"Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes","year":"2018","status":"public","author":[{"last_name":"Müller","first_name":"Patrick","full_name":"Müller, Patrick"},{"full_name":"Karhan, Kristof","last_name":"Karhan","first_name":"Kristof"},{"full_name":"Krack, Matthias","last_name":"Krack","first_name":"Matthias"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"},{"first_name":"Matthias","last_name":"Bauer","full_name":"Bauer, Matthias"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}],"publication_identifier":{"issn":["0192-8651"]},"date_updated":"2023-04-20T14:24:11Z","publication_status":"published","date_created":"2019-09-20T10:59:43Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"306"},{"_id":"304"},{"_id":"35"}],"publication":"Journal of Computational Chemistry","citation":{"ieee":"P. Müller <i>et al.</i>, “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” <i>Journal of Computational Chemistry</i>, pp. 712–716, 2018, doi: <a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>.","apa":"Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &#38; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. <i>Journal of Computational Chemistry</i>, 712–716. <a href=\"https://doi.org/10.1002/jcc.25641\">https://doi.org/10.1002/jcc.25641</a>","short":"P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.","chicago":"Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” <i>Journal of Computational Chemistry</i>, 2018, 712–16. <a href=\"https://doi.org/10.1002/jcc.25641\">https://doi.org/10.1002/jcc.25641</a>.","mla":"Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” <i>Journal of Computational Chemistry</i>, 2018, pp. 712–16, doi:<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>.","bibtex":"@article{Müller_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={<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>}, 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} }","ama":"Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. <i>Journal of Computational Chemistry</i>. Published online 2018:712-716. doi:<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"page":"1752-1761","funded_apc":"1","_id":"13422","language":[{"iso":"eng"}],"user_id":"16199","doi":"10.1002/jcc.24798","status":"public","title":"[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus","year":"2017","author":[{"last_name":"Witte","first_name":"Matthias","full_name":"Witte, Matthias"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X"},{"last_name":"Henkel","first_name":"Gerald","full_name":"Henkel, Gerald"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"}],"publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","date_updated":"2025-12-05T10:11:02Z","date_created":"2019-09-20T12:05:10Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"305"},{"_id":"2"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"publication":"Journal of Computational Chemistry","citation":{"mla":"Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017, pp. 1752–61, doi:<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>.","ama":"Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. <i>Journal of Computational Chemistry</i>. Published online 2017:1752-1761. doi:<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>","bibtex":"@article{Witte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017, title={[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus}, DOI={<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>}, 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} }","apa":"Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38; Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. <i>Journal of Computational Chemistry</i>, 1752–1761. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>","ieee":"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,” <i>Journal of Computational Chemistry</i>, pp. 1752–1761, 2017, doi: <a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>.","chicago":"Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017, 1752–61. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>.","short":"M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition","status":"public","year":"2017","publication_identifier":{"issn":["0192-8651"]},"author":[{"first_name":"Andreas","last_name":"Lücke","full_name":"Lücke, Andreas"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"publication_status":"published","date_updated":"2025-12-05T10:13:50Z","page":"2276-2282","language":[{"iso":"eng"}],"_id":"13417","funded_apc":"1","user_id":"16199","doi":"10.1002/jcc.24878","publication":"Journal of Computational Chemistry","citation":{"short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.","chicago":"Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, 2017, 2276–82. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>.","ieee":"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,” <i>Journal of Computational Chemistry</i>, pp. 2276–2282, 2017, doi: <a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>.","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>, 2276–2282. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>","bibtex":"@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }","ama":"Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>. Published online 2017:2276-2282. doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, 2017, pp. 2276–82, doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-20T11:56:58Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"304"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"doi":"10.1002/jcc.24812","language":[{"iso":"eng"}],"intvolume":"        38","date_updated":"2025-12-05T10:12:16Z","publication_status":"published","publication_identifier":{"issn":["0192-8651"]},"author":[{"last_name":"Nozaki","first_name":"Daijiro","full_name":"Nozaki, Daijiro"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"}],"title":"Current density analysis of electron transport through molecular wires in open quantum systems","year":"2017","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-20T12:02:27Z","publication":"Journal of Computational Chemistry","volume":38,"user_id":"16199","_id":"13420","funded_apc":"1","page":"1685-1692","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"mla":"Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” <i>Journal of Computational Chemistry</i>, vol. 38, 2017, pp. 1685–92, doi:<a href=\"https://doi.org/10.1002/jcc.24812\">10.1002/jcc.24812</a>.","bibtex":"@article{Nozaki_Schmidt_2017, title={Current density analysis of electron transport through molecular wires in open quantum systems}, volume={38}, DOI={<a href=\"https://doi.org/10.1002/jcc.24812\">10.1002/jcc.24812</a>}, journal={Journal of Computational Chemistry}, author={Nozaki, Daijiro and Schmidt, Wolf Gero}, year={2017}, pages={1685–1692} }","ama":"Nozaki D, Schmidt WG. 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Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i> 34 (2013): 1035–45. <a href=\"https://doi.org/10.1002/jcc.23230\">https://doi.org/10.1002/jcc.23230</a>.","short":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. 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