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H., et al. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i>, vol. 119, no. 11, 2017, doi:<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>."},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-19T13:59:49Z","date_updated":"2025-12-05T10:02:42Z","publication_status":"published","intvolume":"       119","status":"public","year":"2017","title":"Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid","publication_identifier":{"issn":["0031-9007","1079-7114"]},"author":[{"last_name":"Luk","first_name":"S. M. H.","full_name":"Luk, S. M. H."},{"first_name":"N. H.","last_name":"Kwong","full_name":"Kwong, N. H."},{"first_name":"P.","last_name":"Lewandowski","full_name":"Lewandowski, P."},{"id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher"},{"last_name":"Binder","first_name":"R.","full_name":"Binder, R."}],"doi":"10.1103/physrevlett.119.113903","user_id":"16199","volume":119,"language":[{"iso":"eng"}],"_id":"13354"},{"doi":"10.1021/acs.jpclett.7b00089","user_id":"16199","page":"1086-1092","language":[{"iso":"eng"}],"_id":"13360","date_updated":"2025-12-05T10:02:19Z","publication_status":"published","status":"public","year":"2017","title":"Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad","publication_identifier":{"issn":["1948-7185"]},"author":[{"first_name":"Christian","last_name":"Wiebeler","full_name":"Wiebeler, Christian"},{"last_name":"Plasser","first_name":"Felix","full_name":"Plasser, Felix"},{"full_name":"Hedley, Gordon J.","first_name":"Gordon J.","last_name":"Hedley"},{"full_name":"Ruseckas, Arvydas","first_name":"Arvydas","last_name":"Ruseckas"},{"full_name":"Samuel, Ifor D. W.","last_name":"Samuel","first_name":"Ifor D. W."},{"last_name":"Schumacher","first_name":"Stefan","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271"}],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"date_created":"2019-09-19T14:21:34Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"The Journal of Physical Chemistry Letters","citation":{"bibtex":"@article{Wiebeler_Plasser_Hedley_Ruseckas_Samuel_Schumacher_2017, title={Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>}, journal={The Journal of Physical Chemistry Letters}, author={Wiebeler, Christian and Plasser, Felix and Hedley, Gordon J. and Ruseckas, Arvydas and Samuel, Ifor D. 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Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. <i>The Journal of Physical Chemistry Letters</i>, 1086–1092. <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">https://doi.org/10.1021/acs.jpclett.7b00089</a>"}},{"file":[{"date_updated":"2020-08-30T14:36:11Z","relation":"main_file","access_level":"open_access","file_size":708075,"file_name":"PhysRevMaterials.1.034401.pdf","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","content_type":"application/pdf","file_id":"18467","creator":"schindlm","description":"© 2017 American Physical Society","date_created":"2020-08-27T19:39:54Z"}],"date_created":"2019-05-29T07:42:33Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"publication":"Physical Review Materials","issue":"3","related_material":{"record":[{"status":"public","relation":"other","id":"13410"}]},"abstract":[{"lang":"eng","text":"The optical properties of pristine and titanium-doped LiNbO3 are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity."}],"article_number":"034401","language":[{"iso":"eng"}],"doi":"10.1103/PhysRevMaterials.1.034401","year":"2017","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","publication_identifier":{"issn":["2475-9953"]},"author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"date_updated":"2025-12-05T10:07:07Z","publication_status":"published","intvolume":"         1","article_type":"original","external_id":{"isi":["000416562300001"]},"oa":"1","file_date_updated":"2020-08-30T14:36:11Z","isi":"1","citation":{"mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(3). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>}, number={3034401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). 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Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i> 121 (2017): 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>.","short":"H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.","apa":"Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth, J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls, E., &#38; Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>, <i>121</i>, 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>","ieee":"H. Aldahhak <i>et al.</i>, “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” <i>The Journal of Physical Chemistry C</i>, vol. 121, pp. 2192–2200, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>.","ama":"Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>. 2017;121:2192-2200. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>","bibtex":"@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.}, year={2017}, pages={2192–2200} }","mla":"Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i>, vol. 121, 2017, pp. 2192–200, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>."}},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"bibtex":"@article{Tebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et al._2017, title={On-Surface Site-Selective Cyclization of Corrole Radicals}, DOI={<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>}, journal={ACS Nano}, author={Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al.}, year={2017}, pages={3383–3391} }","ama":"Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. <i>ACS Nano</i>. Published online 2017:3383-3391. doi:<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>","mla":"Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” <i>ACS Nano</i>, 2017, pp. 3383–91, doi:<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>.","short":"S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.","chicago":"Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” <i>ACS Nano</i>, 2017, 3383–91. <a href=\"https://doi.org/10.1021/acsnano.7b00766\">https://doi.org/10.1021/acsnano.7b00766</a>.","ieee":"S. Tebi <i>et al.</i>, “On-Surface Site-Selective Cyclization of Corrole Radicals,” <i>ACS Nano</i>, pp. 3383–3391, 2017, doi: <a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>.","apa":"Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C., Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E., Klappenberger, F., Schöfberger, W., &#38; Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. <i>ACS Nano</i>, 3383–3391. <a href=\"https://doi.org/10.1021/acsnano.7b00766\">https://doi.org/10.1021/acsnano.7b00766</a>"},"publication":"ACS Nano","department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-20T12:12:27Z","date_updated":"2025-12-05T10:10:16Z","publication_status":"published","author":[{"full_name":"Tebi, Stefano","first_name":"Stefano","last_name":"Tebi"},{"first_name":"Mateusz","last_name":"Paszkiewicz","full_name":"Paszkiewicz, Mateusz"},{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem"},{"full_name":"Allegretti, Francesco","last_name":"Allegretti","first_name":"Francesco"},{"last_name":"Gonglach","first_name":"Sabrina","full_name":"Gonglach, Sabrina"},{"last_name":"Haas","first_name":"Michael","full_name":"Haas, Michael"},{"full_name":"Waser, Mario","last_name":"Waser","first_name":"Mario"},{"last_name":"Deimel","first_name":"Peter S.","full_name":"Deimel, Peter S."},{"first_name":"Pablo Casado","last_name":"Aguilar","full_name":"Aguilar, Pablo Casado"},{"last_name":"Zhang","first_name":"Yi-Qi","full_name":"Zhang, Yi-Qi"},{"full_name":"Papageorgiou, Anthoula C.","first_name":"Anthoula C.","last_name":"Papageorgiou"},{"full_name":"Duncan, David A.","last_name":"Duncan","first_name":"David A."},{"first_name":"Johannes V.","last_name":"Barth","full_name":"Barth, Johannes V."},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Koch, Reinhold","last_name":"Koch","first_name":"Reinhold"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","id":"171"},{"full_name":"Rauls, Eva","first_name":"Eva","last_name":"Rauls"},{"first_name":"Florian","last_name":"Klappenberger","full_name":"Klappenberger, Florian"},{"last_name":"Schöfberger","first_name":"Wolfgang","full_name":"Schöfberger, Wolfgang"},{"full_name":"Müllegger, Stefan","first_name":"Stefan","last_name":"Müllegger"}],"publication_identifier":{"issn":["1936-0851","1936-086X"]},"status":"public","year":"2017","title":"On-Surface Site-Selective Cyclization of Corrole Radicals","doi":"10.1021/acsnano.7b00766","user_id":"16199","_id":"13423","language":[{"iso":"eng"}],"page":"3383-3391"},{"citation":{"ieee":"F. Edler <i>et al.</i>, “Tuning the conductivity along atomic chains by selective chemisorption,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>.","apa":"Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., Sanna, S., Schmidt, W. G., &#38; Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>","chicago":"Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>.","short":"F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).","mla":"Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>.","bibtex":"@article{Edler_Miccoli_Stöckmann_Pfnür_Braun_Neufeld_Sanna_Schmidt_Tegenkamp_2017, title={Tuning the conductivity along atomic chains by selective chemisorption}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>}, number={12}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2017} }","ama":"Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13426","funded_apc":"1","user_id":"16199","volume":95,"status":"public","date_created":"2019-09-20T12:16:39Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"issue":"12","publication":"Physical Review B","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.95.125409","year":"2017","title":"Tuning the conductivity along atomic chains by selective chemisorption","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Edler, F.","last_name":"Edler","first_name":"F."},{"first_name":"I.","last_name":"Miccoli","full_name":"Miccoli, I."},{"full_name":"Stöckmann, J. P.","first_name":"J. P.","last_name":"Stöckmann"},{"last_name":"Pfnür","first_name":"H.","full_name":"Pfnür, H."},{"id":"28675","orcid":"0000-0002-3224-2683","first_name":"Christian","last_name":"Braun","full_name":"Braun, Christian"},{"last_name":"Neufeld","first_name":"Sergej","full_name":"Neufeld, Sergej","id":"23261"},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Tegenkamp, C.","last_name":"Tegenkamp","first_name":"C."}],"publication_status":"published","date_updated":"2025-12-05T10:08:17Z","intvolume":"        95"},{"author":[{"last_name":"Nozaki","first_name":"Daijiro","full_name":"Nozaki, Daijiro"},{"full_name":"Lücke, Andreas","first_name":"Andreas","last_name":"Lücke"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publication_identifier":{"issn":["1948-7185"]},"title":"Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing","year":"2017","status":"public","date_updated":"2025-12-05T10:07:43Z","publication_status":"published","language":[{"iso":"eng"}],"_id":"13427","page":"727-732","doi":"10.1021/acs.jpclett.6b02989","user_id":"16199","citation":{"short":"D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.","chicago":"Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” <i>The Journal of Physical Chemistry Letters</i>, 2017, 727–32. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>.","ieee":"D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” <i>The Journal of Physical Chemistry Letters</i>, pp. 727–732, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>.","apa":"Nozaki, D., Lücke, A., &#38; Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>, 727–732. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>","bibtex":"@article{Nozaki_Lücke_Schmidt_2017, title={Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>}, journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }","ama":"Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>. Published online 2017:727-732. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>","mla":"Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 727–32, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>."},"publication":"The Journal of Physical Chemistry Letters","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-20T12:18:11Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article"},{"status":"public","_id":"13425","funded_apc":"1","volume":95,"user_id":"16199","citation":{"chicago":"Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>.","short":"M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).","apa":"Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>","ieee":"M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>.","ama":"Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>","bibtex":"@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>}, number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2017} }","mla":"Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"full_name":"Rohrmüller, M.","first_name":"M.","last_name":"Rohrmüller"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"}],"year":"2017","title":"Electron paramagnetic resonance calculations for hydrogenated Si surfaces","intvolume":"        95","publication_status":"published","date_updated":"2025-12-05T10:08:55Z","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.95.125310","publication":"Physical Review B","issue":"12","date_created":"2019-09-20T12:15:36Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"journal_article"},{"file_date_updated":"2020-08-30T14:38:50Z","isi":"1","citation":{"ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>.","mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>}, number={5054406}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>"},"quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"external_id":{"isi":["000416586100003"]},"oa":"1","status":"public","has_accepted_license":"1","_id":"13416","publisher":"American Physical Society","user_id":"16199","ddc":["530"],"volume":1,"issue":"5","publication":"Physical Review Materials","abstract":[{"lang":"eng","text":"The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples."}],"file":[{"file_name":"PhysRevMaterials.1.054406.pdf","file_size":1417182,"access_level":"open_access","relation":"main_file","date_updated":"2020-08-30T14:38:50Z","file_id":"18468","content_type":"application/pdf","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","creator":"schindlm","date_created":"2020-08-27T19:43:49Z","description":"© 2017 American Physical Society"}],"date_created":"2019-09-20T11:54:25Z","type":"journal_article","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","year":"2017","publication_identifier":{"eissn":["2475-9953"]},"author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"publication_status":"published","date_updated":"2025-12-05T10:14:23Z","article_type":"original","intvolume":"         1","article_number":"054406","language":[{"iso":"eng"}],"doi":"10.1103/PhysRevMaterials.1.054406"},{"citation":{"short":"T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.","ama":"Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>. 2017;544:207-211. doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>","chicago":"Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i> 544 (2017): 207–11. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>.","bibtex":"@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et al._2017, title={Optically excited structural transition in atomic wires on surfaces at the quantum limit}, volume={544}, DOI={<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>}, journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }","mla":"Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i>, vol. 544, 2017, pp. 207–11, doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","apa":"Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen, U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U., &#38; Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>, <i>544</i>, 207–211. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>","ieee":"T. Frigge <i>et al.</i>, “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211, 2017, doi: <a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"207-211","_id":"13419","funded_apc":"1","user_id":"16199","volume":544,"status":"public","date_created":"2019-09-20T12:01:03Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"publication":"Nature","language":[{"iso":"eng"}],"doi":"10.1038/nature21432","year":"2017","title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","publication_identifier":{"issn":["0028-0836","1476-4687"]},"author":[{"full_name":"Frigge, T.","first_name":"T.","last_name":"Frigge"},{"first_name":"B.","last_name":"Hafke","full_name":"Hafke, B."},{"full_name":"Witte, T.","last_name":"Witte","first_name":"T."},{"first_name":"B.","last_name":"Krenzer","full_name":"Krenzer, B."},{"first_name":"C.","last_name":"Streubühr","full_name":"Streubühr, C."},{"first_name":"A.","last_name":"Samad Syed","full_name":"Samad Syed, A."},{"last_name":"Mikšić Trontl","first_name":"V.","full_name":"Mikšić Trontl, V."},{"full_name":"Avigo, I.","first_name":"I.","last_name":"Avigo"},{"first_name":"P.","last_name":"Zhou","full_name":"Zhou, P."},{"first_name":"M.","last_name":"Ligges","full_name":"Ligges, M."},{"full_name":"von der Linde, D.","last_name":"von der Linde","first_name":"D."},{"last_name":"Bovensiepen","first_name":"U.","full_name":"Bovensiepen, U."},{"full_name":"Horn-von Hoegen, M.","last_name":"Horn-von Hoegen","first_name":"M."},{"last_name":"Wippermann","first_name":"S.","full_name":"Wippermann, S."},{"full_name":"Lücke, A.","last_name":"Lücke","first_name":"A."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"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","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"}],"date_updated":"2025-12-05T10:12:52Z","publication_status":"published","intvolume":"       544"},{"status":"public","_id":"13421","funded_apc":"1","volume":95,"user_id":"16199","citation":{"short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","chicago":"Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i> 95, no. 15 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>.","ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>.","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). 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Current density analysis of electron transport through molecular wires in open quantum systems. <i>Journal of Computational Chemistry</i>. 2017;38:1685-1692. 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} }","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>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"issn":["0192-8651"]},"author":[{"first_name":"Daijiro","last_name":"Nozaki","full_name":"Nozaki, Daijiro"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"title":"Current density analysis of electron transport through molecular wires in open quantum systems","year":"2017","intvolume":"        38","date_updated":"2025-12-05T10:12:16Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1002/jcc.24812","publication":"Journal of Computational Chemistry","date_created":"2019-09-20T12:02:27Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article"},{"title":"LiNbO3 surfaces from a microscopic perspective","year":"2017","status":"public","author":[{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"date_updated":"2025-12-05T10:13:16Z","publication_status":"published","article_number":"413001","_id":"13418","language":[{"iso":"eng"}],"funded_apc":"1","doi":"10.1088/1361-648x/aa818d","user_id":"16199","publication":"Journal of Physics: Condensed Matter","citation":{"ama":"Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. <i>Journal of Physics: Condensed Matter</i>. Published online 2017. doi:<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>","bibtex":"@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic perspective}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>}, number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }","mla":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” <i>Journal of Physics: Condensed Matter</i>, 413001, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>.","chicago":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” <i>Journal of Physics: Condensed Matter</i>, 2017. <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">https://doi.org/10.1088/1361-648x/aa818d</a>.","short":"S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).","apa":"Sanna, S., &#38; Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. <i>Journal of Physics: Condensed Matter</i>, Article 413001. <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">https://doi.org/10.1088/1361-648x/aa818d</a>","ieee":"S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” <i>Journal of Physics: Condensed Matter</i>, Art. no. 413001, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-20T11:59:09Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"doi":"10.1016/j.tet.2017.11.053","user_id":"16199","_id":"13412","language":[{"iso":"eng"}],"page":"142-149","date_updated":"2025-12-05T10:16:13Z","publication_status":"published","author":[{"full_name":"Konieczna, Dagny D.","last_name":"Konieczna","first_name":"Dagny D."},{"last_name":"Biller","first_name":"Harry","full_name":"Biller, Harry"},{"last_name":"Witte","first_name":"Matthias","full_name":"Witte, Matthias"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"first_name":"Adam","last_name":"Neuba","full_name":"Neuba, Adam"},{"full_name":"Wilhelm, René","first_name":"René","last_name":"Wilhelm"}],"publication_identifier":{"issn":["0040-4020"]},"title":"New pyridinium based ionic dyes for the hydrogen evolution reaction","status":"public","year":"2017","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"312"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-20T11:33:20Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"short":"D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.","chicago":"Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” <i>Tetrahedron</i>, 2017, 142–49. <a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">https://doi.org/10.1016/j.tet.2017.11.053</a>.","apa":"Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., &#38; Wilhelm, R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction. <i>Tetrahedron</i>, 142–149. <a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">https://doi.org/10.1016/j.tet.2017.11.053</a>","ieee":"D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” <i>Tetrahedron</i>, pp. 142–149, 2017, doi: <a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">10.1016/j.tet.2017.11.053</a>.","ama":"Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. <i>Tetrahedron</i>. Published online 2017:142-149. doi:<a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">10.1016/j.tet.2017.11.053</a>","bibtex":"@article{Konieczna_Biller_Witte_Schmidt_Neuba_Wilhelm_2017, title={New pyridinium based ionic dyes for the hydrogen evolution reaction}, DOI={<a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">10.1016/j.tet.2017.11.053</a>}, journal={Tetrahedron}, author={Konieczna, Dagny D. and Biller, Harry and Witte, Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René}, year={2017}, pages={142–149} }","mla":"Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” <i>Tetrahedron</i>, 2017, pp. 142–49, doi:<a href=\"https://doi.org/10.1016/j.tet.2017.11.053\">10.1016/j.tet.2017.11.053</a>."},"publication":"Tetrahedron"},{"project":[{"_id":"53","name":"TRR 142"},{"_id":"54","name":"TRR 142 - Project Area A"},{"name":"TRR 142 - Subproject A3","_id":"60"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"}],"abstract":[{"lang":"eng","text":"Semiconductor quantum dots are promising sources for polarization-entangled photons. As an alternative\r\nto the usual cascaded biexciton-exciton emission, direct two-photon emission from the biexciton can be used.\r\nWith a high-quality optical resonator tuned to half the biexciton energy, a large proportion of the photons\r\ncan be steered into the two-photon emission channel. In this case the degree of polarization entanglement is\r\ninherently insensitive to the exciton fine-structure splitting. In the present work we analyze the biexciton emission\r\nwith particular emphasis on the influence of coupling of the quantum-dot cavity system to its environment.\r\nEspecially for a high-quality cavity, the coupling to the surrounding semiconductormaterial can open up additional\r\nphonon-assisted decay channels. Our analysis demonstrates that with the cavity tuned to half the biexciton energy,\r\nthe potentially detrimental influence of the phonons on the polarization entanglement is strongly suppressed—high\r\ndegrees of entanglement can still be achieved. We further discuss spectral properties and statistics of the emitted\r\ntwin photons."}],"citation":{"short":"D. Heinze, A. Zrenner, S. Schumacher, Physical Review B (2017).","chicago":"Heinze, Dirk, Artur Zrenner, and Stefan Schumacher. “Polarization-Entangled Twin Photons from Two-Photon Quantum-Dot Emission.” <i>Physical Review B</i>, no. 24 (2017). <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">https://doi.org/10.1103/PhysRevB.95.245306</a>.","apa":"Heinze, D., Zrenner, A., &#38; Schumacher, S. (2017). Polarization-entangled twin photons from two-photon quantum-dot emission. <i>Physical Review B</i>, <i>24</i>. <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">https://doi.org/10.1103/PhysRevB.95.245306</a>","ieee":"D. Heinze, A. Zrenner, and S. Schumacher, “Polarization-entangled twin photons from two-photon quantum-dot emission,” <i>Physical Review B</i>, no. 24, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>.","ama":"Heinze D, Zrenner A, Schumacher S. Polarization-entangled twin photons from two-photon quantum-dot emission. <i>Physical Review B</i>. 2017;(24). doi:<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>","bibtex":"@article{Heinze_Zrenner_Schumacher_2017, title={Polarization-entangled twin photons from two-photon quantum-dot emission}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>}, number={24}, journal={Physical Review B}, author={Heinze, Dirk and Zrenner, Artur and Schumacher, Stefan}, year={2017} }","mla":"Heinze, Dirk, et al. “Polarization-Entangled Twin Photons from Two-Photon Quantum-Dot Emission.” <i>Physical Review B</i>, no. 24, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevB.95.245306\">10.1103/PhysRevB.95.245306</a>."},"publication":"Physical Review B","issue":"24","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"170"},{"_id":"297"},{"_id":"429"}],"type":"journal_article","date_created":"2018-07-05T12:08:38Z","article_type":"original","publication_status":"published","date_updated":"2025-12-05T14:35:08Z","author":[{"full_name":"Heinze, Dirk","first_name":"Dirk","last_name":"Heinze"},{"id":"606","orcid":"0000-0002-5190-0944","first_name":"Artur","last_name":"Zrenner","full_name":"Zrenner, Artur"},{"orcid":"0000-0003-4042-4951","first_name":"Stefan","last_name":"Schumacher","full_name":"Schumacher, Stefan","id":"27271"}],"publication_identifier":{"issn":["1098-0121"]},"title":"Polarization-entangled twin photons from two-photon quantum-dot emission","year":"2017","status":"public","user_id":"16199","doi":"10.1103/PhysRevB.95.245306","language":[{"iso":"eng"}],"_id":"3435"},{"date_created":"2019-09-19T14:18:30Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"313"},{"_id":"230"},{"_id":"35"}],"publication":"Molecular Crystals and Liquid Crystals","citation":{"ama":"Vollbrecht J, Wiebeler C, Schumacher S, Bock H, Kitzerow H-S. Enhanced columnar mesophase range through distortions in arene cores. <i>Molecular Crystals and Liquid Crystals</i>. Published online 2017:66-73. doi:<a href=\"https://doi.org/10.1080/15421406.2017.1284387\">10.1080/15421406.2017.1284387</a>","bibtex":"@article{Vollbrecht_Wiebeler_Schumacher_Bock_Kitzerow_2017, title={Enhanced columnar mesophase range through distortions in arene cores}, DOI={<a href=\"https://doi.org/10.1080/15421406.2017.1284387\">10.1080/15421406.2017.1284387</a>}, journal={Molecular Crystals and Liquid Crystals}, author={Vollbrecht, Joachim and Wiebeler, Christian and Schumacher, Stefan and Bock, Harald and Kitzerow, Heinz-Siegfried}, year={2017}, pages={66–73} }","mla":"Vollbrecht, Joachim, et al. “Enhanced Columnar Mesophase Range through Distortions in Arene Cores.” <i>Molecular Crystals and Liquid Crystals</i>, 2017, pp. 66–73, doi:<a href=\"https://doi.org/10.1080/15421406.2017.1284387\">10.1080/15421406.2017.1284387</a>.","short":"J. Vollbrecht, C. Wiebeler, S. Schumacher, H. Bock, H.-S. Kitzerow, Molecular Crystals and Liquid Crystals (2017) 66–73.","chicago":"Vollbrecht, Joachim, Christian Wiebeler, Stefan Schumacher, Harald Bock, and Heinz-Siegfried Kitzerow. “Enhanced Columnar Mesophase Range through Distortions in Arene Cores.” <i>Molecular Crystals and Liquid Crystals</i>, 2017, 66–73. <a href=\"https://doi.org/10.1080/15421406.2017.1284387\">https://doi.org/10.1080/15421406.2017.1284387</a>.","apa":"Vollbrecht, J., Wiebeler, C., Schumacher, S., Bock, H., &#38; Kitzerow, H.-S. (2017). Enhanced columnar mesophase range through distortions in arene cores. <i>Molecular Crystals and Liquid Crystals</i>, 66–73. <a href=\"https://doi.org/10.1080/15421406.2017.1284387\">https://doi.org/10.1080/15421406.2017.1284387</a>","ieee":"J. Vollbrecht, C. Wiebeler, S. Schumacher, H. Bock, and H.-S. Kitzerow, “Enhanced columnar mesophase range through distortions in arene cores,” <i>Molecular Crystals and Liquid Crystals</i>, pp. 66–73, 2017, doi: <a href=\"https://doi.org/10.1080/15421406.2017.1284387\">10.1080/15421406.2017.1284387</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"66-73","_id":"13358","language":[{"iso":"eng"}],"funded_apc":"1","user_id":"16199","doi":"10.1080/15421406.2017.1284387","year":"2017","title":"Enhanced columnar mesophase range through distortions in arene cores","status":"public","publication_identifier":{"issn":["1542-1406","1563-5287"]},"author":[{"last_name":"Vollbrecht","first_name":"Joachim","full_name":"Vollbrecht, Joachim"},{"first_name":"Christian","last_name":"Wiebeler","full_name":"Wiebeler, Christian"},{"full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan","id":"27271"},{"full_name":"Bock, Harald","first_name":"Harald","last_name":"Bock"},{"id":"254","last_name":"Kitzerow","first_name":"Heinz-Siegfried","full_name":"Kitzerow, Heinz-Siegfried"}],"publication_status":"published","date_updated":"2025-12-05T14:37:29Z"}]