A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.
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Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B 97, no. 16 (2018). https://doi.org/10.1103/physrevb.97.165421.","ieee":"T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018, doi: 10.1103/physrevb.97.165421."},"year":"2018","issue":"16","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","doi":"10.1103/physrevb.97.165421","title":"Probing quasi-one-dimensional band structures by plasmon spectroscopy","volume":97,"date_created":"2019-09-20T11:22:38Z","author":[{"first_name":"T.","full_name":"Lichtenstein, T.","last_name":"Lichtenstein"},{"last_name":"Mamiyev","full_name":"Mamiyev, Z.","first_name":"Z."},{"last_name":"Braun","full_name":"Braun, C.","first_name":"C."},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"C.","last_name":"Tegenkamp","full_name":"Tegenkamp, C."},{"first_name":"H.","full_name":"Pfnür, H.","last_name":"Pfnür"}],"date_updated":"2025-12-05T10:04:22Z"},{"_id":"13411","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"27"}],"user_id":"16199","funded_apc":"1","language":[{"iso":"eng"}],"publication":"Physical Review B","type":"journal_article","status":"public","date_updated":"2025-12-05T10:17:55Z","volume":97,"date_created":"2019-09-20T11:30:00Z","author":[{"full_name":"Halbig, B.","last_name":"Halbig","first_name":"B."},{"first_name":"M.","full_name":"Liebhaber, M.","last_name":"Liebhaber"},{"first_name":"U.","last_name":"Bass","full_name":"Bass, U."},{"first_name":"J.","last_name":"Geurts","full_name":"Geurts, J."},{"last_name":"Speiser","full_name":"Speiser, E.","first_name":"E."},{"last_name":"Räthel","full_name":"Räthel, J.","first_name":"J."},{"first_name":"S.","full_name":"Chandola, S.","last_name":"Chandola"},{"full_name":"Esser, N.","last_name":"Esser","first_name":"N."},{"full_name":"Krenz, Marvin","id":"52309","last_name":"Krenz","first_name":"Marvin"},{"first_name":"Sergej","last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."}],"title":"Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction","doi":"10.1103/physrevb.97.035412","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","issue":"3","year":"2018","intvolume":" 97","citation":{"ama":"Halbig B, Liebhaber M, Bass U, et al. 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Seino, S. Sanna, W.G. Schmidt, Surface Science 667 (2018) 101–104.","bibtex":"@article{Seino_Sanna_Schmidt_2018, title={Temperature stabilizes rough Au/Ge(001) surface reconstructions}, volume={667}, DOI={10.1016/j.susc.2017.10.005}, journal={Surface Science}, author={Seino, Kaori and Sanna, Simone and Schmidt, Wolf Gero}, year={2018}, pages={101–104} }","mla":"Seino, Kaori, et al. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science, vol. 667, 2018, pp. 101–04, doi:10.1016/j.susc.2017.10.005.","apa":"Seino, K., Sanna, S., & Schmidt, W. G. (2018). Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science, 667, 101–104. https://doi.org/10.1016/j.susc.2017.10.005","ieee":"K. Seino, S. Sanna, and W. G. 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Pfnür, Physical Review B 97 (2018)."},"intvolume":" 97","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"issue":"16","title":"Probing quasi-one-dimensional band structures by plasmon spectroscopy","doi":"10.1103/physrevb.97.165421","date_updated":"2025-12-05T10:29:08Z","author":[{"last_name":"Lichtenstein","full_name":"Lichtenstein, T.","first_name":"T."},{"last_name":"Mamiyev","full_name":"Mamiyev, Z.","first_name":"Z."},{"full_name":"Braun, Christian","id":"28675","last_name":"Braun","orcid":"0000-0002-3224-2683","first_name":"Christian"},{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"last_name":"Tegenkamp","full_name":"Tegenkamp, C.","first_name":"C."},{"full_name":"Pfnür, H.","last_name":"Pfnür","first_name":"H."}],"date_created":"2019-09-20T12:30:24Z","volume":97,"status":"public","type":"journal_article","publication":"Physical Review B","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13430","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"status":"public","type":"journal_article","publication":"physica status solidi (b)","language":[{"iso":"eng"}],"article_number":"1800314","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"},{"_id":"230"},{"_id":"429"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"}],"_id":"17065","citation":{"ama":"Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. physica status solidi (b). 2018;(256). doi:10.1002/pssb.201800314","chicago":"Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256 (2018). https://doi.org/10.1002/pssb.201800314.","ieee":"N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi: 10.1002/pssb.201800314.","short":"N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018).","bibtex":"@article{Esser_Schmidt_2018, title={Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution}, DOI={10.1002/pssb.201800314}, number={2561800314}, journal={physica status solidi (b)}, author={Esser, Norbert and Schmidt, Wolf Gero}, year={2018} }","mla":"Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256, 1800314, 2018, doi:10.1002/pssb.201800314.","apa":"Esser, N., & Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (b), 256, Article 1800314. https://doi.org/10.1002/pssb.201800314"},"year":"2018","issue":"256","publication_status":"published","publication_identifier":{"issn":["0370-1972","1521-3951"]},"doi":"10.1002/pssb.201800314","title":"Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution","author":[{"first_name":"Norbert","last_name":"Esser","full_name":"Esser, Norbert"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"date_created":"2020-05-29T09:48:41Z","date_updated":"2025-12-16T11:30:05Z"},{"volume":2017,"author":[{"last_name":"Schmidt","orcid":"0000-0002-5071-5528","id":"35251","full_name":"Schmidt, Falko","first_name":"Falko"},{"last_name":"Landmann","full_name":"Landmann, Marc","first_name":"Marc"},{"last_name":"Rauls","full_name":"Rauls, Eva","first_name":"Eva"},{"full_name":"Argiolas, Nicola","last_name":"Argiolas","first_name":"Nicola"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458","first_name":"Arno"}],"date_updated":"2025-12-05T09:58:11Z","oa":"1","doi":"10.1155/2017/3981317","has_accepted_license":"1","publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"publication_status":"published","intvolume":" 2017","citation":{"bibtex":"@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title={Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}, volume={2017}, DOI={10.1155/2017/3981317}, number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi}, author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }","short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering, 2017, Article 3981317. https://doi.org/10.1155/2017/3981317","ama":"Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317","ieee":"F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, Art. no. 3981317, 2017, doi: 10.1155/2017/3981317.","chicago":"Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317."},"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"10023","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"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2020-08-30T14:37:31Z","article_number":"3981317","isi":"1","article_type":"original","type":"journal_article","status":"public","date_created":"2019-05-29T07:48:32Z","publisher":"Hindawi","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","quality_controlled":"1","year":"2017","external_id":{"isi":["000394873300001"]},"language":[{"iso":"eng"}],"ddc":["530"],"publication":"Advances in Materials Science and Engineering","file":[{"content_type":"application/pdf","file_name":"3981317.pdf","file_size":985948,"creator":"schindlm","relation":"main_file","file_id":"18538","access_level":"open_access","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2020-08-28T09:27:19Z","date_updated":"2020-08-30T14:37:31Z"}],"abstract":[{"text":"We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.","lang":"eng"}]},{"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","publisher":"American Physical Society","date_created":"2019-05-29T07:42:33Z","year":"2017","quality_controlled":"1","issue":"3","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000416562300001"]},"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."}],"file":[{"content_type":"application/pdf","creator":"schindlm","file_name":"PhysRevMaterials.1.034401.pdf","file_size":708075,"relation":"main_file","date_created":"2020-08-27T19:39:54Z","date_updated":"2020-08-30T14:36:11Z","access_level":"open_access","file_id":"18467","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","description":"© 2017 American Physical Society"}],"publication":"Physical Review Materials","doi":"10.1103/PhysRevMaterials.1.034401","oa":"1","date_updated":"2025-12-05T10:07:07Z","volume":1,"author":[{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"}],"intvolume":" 1","citation":{"apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3), Article 034401. https://doi.org/10.1103/PhysRevMaterials.1.034401","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.034401}, 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} }","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401.","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, Art. no. 034401, 2017, doi: 10.1103/PhysRevMaterials.1.034401.","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401"},"publication_identifier":{"issn":["2475-9953"]},"has_accepted_license":"1","publication_status":"published","related_material":{"record":[{"relation":"other","id":"13410","status":"public"}]},"article_number":"034401","article_type":"original","isi":"1","file_date_updated":"2020-08-30T14:36:11Z","_id":"10021","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"68","name":"TRR 142 - Subproject B3"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","status":"public","type":"journal_article"},{"title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","doi":"10.1021/acs.jpcc.6b09935","date_updated":"2025-12-05T10:09:30Z","volume":121,"author":[{"first_name":"Hazem","id":"26687","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"first_name":"M.","last_name":"Paszkiewicz","full_name":"Paszkiewicz, M."},{"first_name":"F.","last_name":"Allegretti","full_name":"Allegretti, F."},{"first_name":"D. A.","full_name":"Duncan, D. A.","last_name":"Duncan"},{"first_name":"S.","full_name":"Tebi, S.","last_name":"Tebi"},{"first_name":"P. S.","full_name":"Deimel, P. S.","last_name":"Deimel"},{"last_name":"Casado Aguilar","full_name":"Casado Aguilar, P.","first_name":"P."},{"first_name":"Y.-Q.","full_name":"Zhang, Y.-Q.","last_name":"Zhang"},{"first_name":"A. C.","full_name":"Papageorgiou, A. C.","last_name":"Papageorgiou"},{"first_name":"R.","last_name":"Koch","full_name":"Koch, R."},{"full_name":"Barth, J. V.","last_name":"Barth","first_name":"J. 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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} }","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., & Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935","ama":"Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935","chicago":"Aldahhak, Hazem, M. 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.” The Journal of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.","ieee":"H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017, doi: 10.1021/acs.jpcc.6b09935."},"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","funded_apc":"1","language":[{"iso":"eng"}],"_id":"13424","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article"},{"date_updated":"2025-12-05T10:10:16Z","date_created":"2019-09-20T12:12:27Z","author":[{"last_name":"Tebi","full_name":"Tebi, Stefano","first_name":"Stefano"},{"first_name":"Mateusz","last_name":"Paszkiewicz","full_name":"Paszkiewicz, Mateusz"},{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"full_name":"Allegretti, Francesco","last_name":"Allegretti","first_name":"Francesco"},{"last_name":"Gonglach","full_name":"Gonglach, Sabrina","first_name":"Sabrina"},{"first_name":"Michael","full_name":"Haas, Michael","last_name":"Haas"},{"first_name":"Mario","full_name":"Waser, Mario","last_name":"Waser"},{"full_name":"Deimel, Peter S.","last_name":"Deimel","first_name":"Peter S."},{"last_name":"Aguilar","full_name":"Aguilar, Pablo Casado","first_name":"Pablo Casado"},{"first_name":"Yi-Qi","full_name":"Zhang, Yi-Qi","last_name":"Zhang"},{"full_name":"Papageorgiou, Anthoula C.","last_name":"Papageorgiou","first_name":"Anthoula C."},{"first_name":"David A.","last_name":"Duncan","full_name":"Duncan, David A."},{"first_name":"Johannes V.","last_name":"Barth","full_name":"Barth, Johannes V."},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Koch","full_name":"Koch, Reinhold","first_name":"Reinhold"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"last_name":"Klappenberger","full_name":"Klappenberger, Florian","first_name":"Florian"},{"first_name":"Wolfgang","full_name":"Schöfberger, Wolfgang","last_name":"Schöfberger"},{"first_name":"Stefan","full_name":"Müllegger, Stefan","last_name":"Müllegger"}],"title":"On-Surface Site-Selective Cyclization of Corrole Radicals","doi":"10.1021/acsnano.7b00766","publication_status":"published","publication_identifier":{"issn":["1936-0851","1936-086X"]},"year":"2017","citation":{"mla":"Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.","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={10.1021/acsnano.7b00766}, 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} }","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.","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., & Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766","ama":"Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. Published online 2017:3383-3391. doi:10.1021/acsnano.7b00766","ieee":"S. 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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.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125409.","ieee":"F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017, doi: 10.1103/physrevb.95.125409.","ama":"Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125409","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={10.1103/physrevb.95.125409}, 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} }","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.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125409.","apa":"Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., Sanna, S., Schmidt, W. G., & Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125409"},"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","issue":"12","title":"Tuning the conductivity along atomic chains by selective chemisorption","doi":"10.1103/physrevb.95.125409","date_updated":"2025-12-05T10:08:17Z","volume":95,"date_created":"2019-09-20T12:16:39Z","author":[{"first_name":"F.","full_name":"Edler, F.","last_name":"Edler"},{"full_name":"Miccoli, I.","last_name":"Miccoli","first_name":"I."},{"first_name":"J. P.","last_name":"Stöckmann","full_name":"Stöckmann, J. P."},{"full_name":"Pfnür, H.","last_name":"Pfnür","first_name":"H."},{"last_name":"Braun","orcid":"0000-0002-3224-2683","id":"28675","full_name":"Braun, Christian","first_name":"Christian"},{"last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Tegenkamp","full_name":"Tegenkamp, C.","first_name":"C."}]},{"publication_identifier":{"issn":["1948-7185"]},"publication_status":"published","year":"2017","page":"727-732","citation":{"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.” The Journal of Physical Chemistry Letters, 2017, 727–32. https://doi.org/10.1021/acs.jpclett.6b02989.","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,” The Journal of Physical Chemistry Letters, pp. 727–732, 2017, doi: 10.1021/acs.jpclett.6b02989.","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. The Journal of Physical Chemistry Letters. Published online 2017:727-732. doi:10.1021/acs.jpclett.6b02989","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={10.1021/acs.jpclett.6b02989}, journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }","short":"D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.","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.” The Journal of Physical Chemistry Letters, 2017, pp. 727–32, doi:10.1021/acs.jpclett.6b02989.","apa":"Nozaki, D., Lücke, A., & Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters, 727–732. https://doi.org/10.1021/acs.jpclett.6b02989"},"date_updated":"2025-12-05T10:07:43Z","author":[{"last_name":"Nozaki","full_name":"Nozaki, Daijiro","first_name":"Daijiro"},{"first_name":"Andreas","full_name":"Lücke, Andreas","last_name":"Lücke"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"date_created":"2019-09-20T12:18:11Z","title":"Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing","doi":"10.1021/acs.jpclett.6b02989","publication":"The Journal of Physical Chemistry Letters","type":"journal_article","status":"public","_id":"13427","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}]},{"funded_apc":"1","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13425","status":"public","type":"journal_article","publication":"Physical Review B","doi":"10.1103/physrevb.95.125310","title":"Electron paramagnetic resonance calculations for hydrogenated Si surfaces","author":[{"full_name":"Rohrmüller, M.","last_name":"Rohrmüller","first_name":"M."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"}],"date_created":"2019-09-20T12:15:36Z","volume":95,"date_updated":"2025-12-05T10:08:55Z","citation":{"short":"M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).","bibtex":"@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={10.1103/physrevb.95.125310}, 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.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.","apa":"Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125310","ieee":"M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017, doi: 10.1103/physrevb.95.125310.","chicago":"Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125310.","ama":"Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310"},"intvolume":" 95","year":"2017","issue":"12","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]}},{"publication":"Physical Review Materials","file":[{"relation":"main_file","content_type":"application/pdf","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","file_size":1417182,"description":"© 2017 American Physical Society","file_name":"PhysRevMaterials.1.054406.pdf","access_level":"open_access","file_id":"18468","date_updated":"2020-08-30T14:38:50Z","creator":"schindlm","date_created":"2020-08-27T19:43:49Z"}],"abstract":[{"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.","lang":"eng"}],"external_id":{"isi":["000416586100003"]},"language":[{"iso":"eng"}],"ddc":["530"],"issue":"5","quality_controlled":"1","year":"2017","date_created":"2019-09-20T11:54:25Z","publisher":"American Physical Society","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","type":"journal_article","status":"public","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"user_id":"16199","_id":"13416","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"file_date_updated":"2020-08-30T14:38:50Z","article_number":"054406","article_type":"original","isi":"1","publication_identifier":{"eissn":["2475-9953"]},"has_accepted_license":"1","publication_status":"published","intvolume":" 1","citation":{"mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.054406}, 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} }","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5), Article 054406. https://doi.org/10.1103/PhysRevMaterials.1.054406","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. 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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.","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., & Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432","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.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.","ieee":"T. 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