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Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. <i>Physical Chemistry Chemical Physics</i>. Published online 2018:6274-6286. doi:<a href=\"https://doi.org/10.1039/c7cp04880g\">10.1039/c7cp04880g</a>","mla":"Naumova, Maria, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” <i>Physical Chemistry Chemical Physics</i>, 2018, pp. 6274–86, doi:<a href=\"https://doi.org/10.1039/c7cp04880g\">10.1039/c7cp04880g</a>.","chicago":"Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” <i>Physical Chemistry Chemical Physics</i>, 2018, 6274–86. <a href=\"https://doi.org/10.1039/c7cp04880g\">https://doi.org/10.1039/c7cp04880g</a>.","short":"M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018) 6274–6286.","ieee":"M. Naumova <i>et al.</i>, “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” <i>Physical Chemistry Chemical Physics</i>, pp. 6274–6286, 2018, doi: <a href=\"https://doi.org/10.1039/c7cp04880g\">10.1039/c7cp04880g</a>.","apa":"Naumova, M., Khakhulin, D., Rebarz, M., Rohrmüller, M., Dicke, B., Biednov, M., Britz, A., Espinoza, S., Grimm-Lebsanft, B., Kloz, M., Kretzschmar, N., Neuba, A., Ortmeyer, J., Schoch, R., Andreasson, J., Bauer, M., Bressler, C., Schmidt, W. G., Henkel, G., &#38; Rübhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. <i>Physical Chemistry Chemical Physics</i>, 6274–6286. <a href=\"https://doi.org/10.1039/c7cp04880g\">https://doi.org/10.1039/c7cp04880g</a>"},"abstract":[{"text":"<p>A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.</p>","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-20T11:14:14Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"306"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"305"}]},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"305"},{"_id":"2"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T12:05:10Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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. 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[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>.","short":"M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.","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>."},"user_id":"16199","doi":"10.1002/jcc.24798","page":"1752-1761","funded_apc":"1","_id":"13422","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-05T10:11:02Z","title":"[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus","status":"public","year":"2017","publication_identifier":{"issn":["0192-8651"]},"author":[{"full_name":"Witte, Matthias","first_name":"Matthias","last_name":"Witte"},{"last_name":"Rohrmüller","first_name":"Martin","full_name":"Rohrmüller, Martin"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","id":"171"},{"full_name":"Henkel, Gerald","last_name":"Henkel","first_name":"Gerald"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"}]},{"issue":"23-24","publication":"Journal of Computational Chemistry","date_created":"2019-09-30T11:34:50Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"305"},{"_id":"230"},{"_id":"27"}],"title":"Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2","year":"2016","publication_identifier":{"issn":["0192-8651"]},"author":[{"full_name":"Witte, Matthias","first_name":"Matthias","last_name":"Witte"},{"first_name":"Benjamin","last_name":"Grimm-Lebsanft","full_name":"Grimm-Lebsanft, Benjamin"},{"first_name":"Arne","last_name":"Goos","full_name":"Goos, Arne"},{"last_name":"Binder","first_name":"Stephan","full_name":"Binder, Stephan"},{"full_name":"Rübhausen, Michael","last_name":"Rübhausen","first_name":"Michael"},{"last_name":"Bernard","first_name":"Martin","full_name":"Bernard, Martin"},{"last_name":"Neuba","first_name":"Adam","full_name":"Neuba, Adam"},{"last_name":"Gorelsky","first_name":"Serge","full_name":"Gorelsky, Serge"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","id":"171"},{"full_name":"Henkel, Gerald","last_name":"Henkel","first_name":"Gerald"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Herres-Pawlis, Sonja","first_name":"Sonja","last_name":"Herres-Pawlis"}],"publication_status":"published","date_updated":"2025-12-05T10:25:31Z","intvolume":"        37","language":[{"iso":"eng"}],"doi":"10.1002/jcc.24439","citation":{"bibtex":"@article{Witte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et al._2016, title={Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2}, volume={37}, DOI={<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>}, 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} }","chicago":"Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i> 37, no. 23–24 (2016): 2181–92. <a href=\"https://doi.org/10.1002/jcc.24439\">https://doi.org/10.1002/jcc.24439</a>.","short":"M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.","ama":"Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>. 2016;37(23-24):2181-2192. doi:<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>","ieee":"M. Witte <i>et al.</i>, “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” <i>Journal of Computational Chemistry</i>, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: <a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>.","mla":"Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i>, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>.","apa":"Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38; Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>, <i>37</i>(23–24), 2181–2192. <a href=\"https://doi.org/10.1002/jcc.24439\">https://doi.org/10.1002/jcc.24439</a>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","page":"2181-2192","_id":"13477","user_id":"16199","volume":37},{"user_id":"16199","doi":"10.1002/jcc.24289","volume":37,"page":"1005-1018","_id":"13487","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-05T10:22:42Z","intvolume":"        37","title":"Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2","status":"public","year":"2016","publication_identifier":{"issn":["0192-8651"]},"author":[{"first_name":"M.","last_name":"Witte","full_name":"Witte, M."},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171"},{"full_name":"Neuba, Adam","first_name":"Adam","last_name":"Neuba"},{"first_name":"G.","last_name":"Henkel","full_name":"Henkel, G."},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"305"},{"_id":"27"},{"_id":"230"}],"date_created":"2019-09-30T12:17:57Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Journal of Computational Chemistry","citation":{"apa":"Witte, M., Gerstmann, U., Neuba, A., Henkel, G., &#38; Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>, <i>37</i>, 1005–1018. <a href=\"https://doi.org/10.1002/jcc.24289\">https://doi.org/10.1002/jcc.24289</a>","ieee":"M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” <i>Journal of Computational Chemistry</i>, vol. 37, pp. 1005–1018, 2016, doi: <a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>.","short":"M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018.","chicago":"Witte, M., Uwe Gerstmann, Adam Neuba, G. Henkel, and Wolf Gero Schmidt. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i> 37 (2016): 1005–18. <a href=\"https://doi.org/10.1002/jcc.24289\">https://doi.org/10.1002/jcc.24289</a>.","mla":"Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i>, vol. 37, 2016, pp. 1005–18, doi:<a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>.","ama":"Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>. 2016;37:1005-1018. doi:<a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>","bibtex":"@article{Witte_Gerstmann_Neuba_Henkel_Schmidt_2016, title={Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}, volume={37}, DOI={<a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>}, 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} }"}}]