A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.
author: - first_name: Maria full_name: Naumova, Maria last_name: Naumova - first_name: Dmitry full_name: Khakhulin, Dmitry last_name: Khakhulin - first_name: Mateusz full_name: Rebarz, Mateusz last_name: Rebarz - first_name: Martin full_name: Rohrmüller, Martin last_name: Rohrmüller - first_name: Benjamin full_name: Dicke, Benjamin last_name: Dicke - first_name: Mykola full_name: Biednov, Mykola last_name: Biednov - first_name: Alexander full_name: Britz, Alexander last_name: Britz - first_name: Shirly full_name: Espinoza, Shirly last_name: Espinoza - first_name: Benjamin full_name: Grimm-Lebsanft, Benjamin last_name: Grimm-Lebsanft - first_name: Miroslav full_name: Kloz, Miroslav last_name: Kloz - first_name: Norman full_name: Kretzschmar, Norman last_name: Kretzschmar - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Jochen full_name: Ortmeyer, Jochen last_name: Ortmeyer - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Jakob full_name: Andreasson, Jakob last_name: Andreasson - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Christian full_name: Bressler, Christian last_name: Bressler - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Michael full_name: Rübhausen, Michael last_name: Rübhausen citation: ama: Naumova M, Khakhulin D, Rebarz M, et al. Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics. Published online 2018:6274-6286. doi:10.1039/c7cp04880g 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., & Rübhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics, 6274–6286. https://doi.org/10.1039/c7cp04880g bibtex: '@article{Naumova_Khakhulin_Rebarz_Rohrmüller_Dicke_Biednov_Britz_Espinoza_Grimm-Lebsanft_Kloz_et al._2018, title={Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex}, DOI={10.1039/c7cp04880g}, journal={Physical Chemistry Chemical Physics}, author={Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and et al.}, year={2018}, pages={6274–6286} }' 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.” Physical Chemistry Chemical Physics, 2018, 6274–86. https://doi.org/10.1039/c7cp04880g. ieee: 'M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018, doi: 10.1039/c7cp04880g.' mla: Naumova, Maria, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, pp. 6274–86, doi:10.1039/c7cp04880g. 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. date_created: 2019-09-20T11:14:14Z date_updated: 2025-12-05T10:06:33Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '2' - _id: '306' - _id: '35' - _id: '230' - _id: '27' - _id: '305' doi: 10.1039/c7cp04880g language: - iso: eng page: 6274-6286 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published status: public title: Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex type: journal_article user_id: '16199' year: '2018' ... --- _id: '13422' author: - first_name: Matthias full_name: Witte, Matthias last_name: Witte - first_name: Martin full_name: Rohrmüller, Martin last_name: Rohrmüller - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Sonja full_name: Herres-Pawlis, Sonja last_name: Herres-Pawlis citation: 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. Journal of Computational Chemistry. Published online 2017:1752-1761. doi:10.1002/jcc.24798' apa: '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' 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={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} }' 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.” Journal of Computational Chemistry, 2017, 1752–61. https://doi.org/10.1002/jcc.24798.' 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,” Journal of Computational Chemistry, pp. 1752–1761, 2017, doi: 10.1002/jcc.24798.' mla: 'Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.' short: M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761. date_created: 2019-09-20T12:05:10Z date_updated: 2025-12-05T10:11:02Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '305' - _id: '2' - _id: '790' - _id: '230' - _id: '27' doi: 10.1002/jcc.24798 funded_apc: '1' language: - iso: eng page: 1752-1761 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: '[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus' type: journal_article user_id: '16199' year: '2017' ... --- _id: '13477' author: - first_name: Matthias full_name: Witte, Matthias last_name: Witte - first_name: Benjamin full_name: Grimm-Lebsanft, Benjamin last_name: Grimm-Lebsanft - first_name: Arne full_name: Goos, Arne last_name: Goos - first_name: Stephan full_name: Binder, Stephan last_name: Binder - first_name: Michael full_name: Rübhausen, Michael last_name: Rübhausen - first_name: Martin full_name: Bernard, Martin last_name: Bernard - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Serge full_name: Gorelsky, Serge last_name: Gorelsky - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Sonja full_name: Herres-Pawlis, Sonja last_name: Herres-Pawlis citation: ama: Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439 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., & Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439 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={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} }' 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.” Journal of Computational Chemistry 37, no. 23–24 (2016): 2181–92. https://doi.org/10.1002/jcc.24439.' ieee: 'M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: 10.1002/jcc.24439.' mla: Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439. 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. date_created: 2019-09-30T11:34:50Z date_updated: 2025-12-05T10:25:31Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '2' - _id: '305' - _id: '230' - _id: '27' doi: 10.1002/jcc.24439 intvolume: ' 37' issue: 23-24 language: - iso: eng page: 2181-2192 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2 type: journal_article user_id: '16199' volume: 37 year: '2016' ... --- _id: '13487' author: - first_name: M. full_name: Witte, M. last_name: Witte - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: G. full_name: Henkel, G. last_name: Henkel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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. Journal of Computational Chemistry. 2016;37:1005-1018. doi:10.1002/jcc.24289 apa: Witte, M., Gerstmann, U., Neuba, A., Henkel, G., & Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37, 1005–1018. https://doi.org/10.1002/jcc.24289 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={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} }' 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.” Journal of Computational Chemistry 37 (2016): 1005–18. https://doi.org/10.1002/jcc.24289.' 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,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.' mla: Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, 2016, pp. 1005–18, doi:10.1002/jcc.24289. short: M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018. date_created: 2019-09-30T12:17:57Z date_updated: 2025-12-05T10:22:42Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '2' - _id: '305' - _id: '27' - _id: '230' doi: 10.1002/jcc.24289 intvolume: ' 37' language: - iso: eng page: 1005-1018 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2 type: journal_article user_id: '16199' volume: 37 year: '2016' ...