[{"title":"Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation","related_material":{"link":[{"url":"https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202203541&file=chem202203541-sup-0001-misc_information.pdf","relation":"supplementary_material"}]},"publication_status":"published","publication_identifier":{"issn":["0947-6539","1521-3765"]},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"doi":"10.1002/chem.202203541","oa":"1","date_updated":"2023-06-26T02:29:15Z","language":[{"iso":"eng"}],"user_id":"78800","extern":"1","article_type":"original","abstract":[{"text":"A series of new organic donor–π–acceptor dyes incorporating a diquat moiety as a novel electron-acceptor unit have been synthesized and characterized. The analytical data were supported by DFT calculations. These dyes were explored in the aerobic thiocyanation of indoles and pyrroles. Here they showed a high photocatalytic activity under visible light, giving isolated yields of up to 97 %. In addition, the photocatalytic activity of standalone diquat and methyl viologen through formation of an electron donor acceptor complex is presented.","lang":"eng"}],"volume":" 29","status":"public","date_created":"2023-04-16T18:14:24Z","publisher":"Wiley","author":[{"last_name":"Meier","first_name":"Armin","full_name":"Meier, Armin"},{"first_name":"Sabuhi","orcid":"0000-0002-8481-4161","full_name":"Badalov, Sabuhi","last_name":"Badalov","id":"78800"},{"first_name":"Timur","full_name":"Biktagirov, Timur","last_name":"Biktagirov","id":"65612"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"full_name":"Wilhelm, René","first_name":"René","last_name":"Wilhelm"}],"keyword":["General Chemistry","Catalysis","Organic Chemistry"],"publication":"Chemistry – A European Journal","issue":"22","_id":"43827","year":"2023","citation":{"ama":"Meier A, Badalov S, Biktagirov T, Schmidt WG, Wilhelm R. Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry – A European Journal. 2023;29(22):e202203541. doi:10.1002/chem.202203541","apa":"Meier, A., Badalov, S., Biktagirov, T., Schmidt, W. G., & Wilhelm, R. (2023). Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry – A European Journal, 29(22), e202203541. https://doi.org/10.1002/chem.202203541","chicago":"Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal 29, no. 22 (2023): e202203541. https://doi.org/10.1002/chem.202203541.","bibtex":"@article{Meier_Badalov_Biktagirov_Schmidt_Wilhelm_2023, title={Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation}, volume={29}, DOI={10.1002/chem.202203541}, number={22}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Meier, Armin and Badalov, Sabuhi and Biktagirov, Timur and Schmidt, Wolf Gero and Wilhelm, René}, year={2023}, pages={e202203541} }","mla":"Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal, vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.","short":"A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry – A European Journal 29 (2023) e202203541.","ieee":"A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,” Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi: 10.1002/chem.202203541."},"type":"journal_article","page":" e202203541","main_file_link":[{"open_access":"1","url":"https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202203541"}]},{"date_updated":"2023-04-20T15:58:07Z","doi":"10.1021/acs.nanolett.1c04610","language":[{"iso":"eng"}],"title":"Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"project":[{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_status":"published","publication_identifier":{"issn":["1530-6984","1530-6992"]},"_id":"37713","intvolume":" 22","issue":"7","page":"2718-2724","year":"2022","type":"journal_article","citation":{"ieee":"F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.","short":"F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt, T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov, Nano Letters 22 (2022) 2718–2724.","mla":"Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:10.1021/acs.nanolett.1c04610.","bibtex":"@article{Murzakhanov_Mamin_Orlinskii_Gerstmann_Schmidt_Biktagirov_Aharonovich_Gottscholl_Sperlich_Dyakonov_et al._2022, title={Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN}, volume={22}, DOI={10.1021/acs.nanolett.1c04610}, number={7}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Murzakhanov, Fadis F. and Mamin, Georgy Vladimirovich and Orlinskii, Sergei Borisovich and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur and Aharonovich, Igor and Gottscholl, Andreas and Sperlich, Andreas and Dyakonov, Vladimir and et al.}, year={2022}, pages={2718–2724} }","chicago":"Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters 22, no. 7 (2022): 2718–24. https://doi.org/10.1021/acs.nanolett.1c04610.","ama":"Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters. 2022;22(7):2718-2724. doi:10.1021/acs.nanolett.1c04610","apa":"Murzakhanov, F. F., Mamin, G. V., Orlinskii, S. B., Gerstmann, U., Schmidt, W. G., Biktagirov, T., Aharonovich, I., Gottscholl, A., Sperlich, A., Dyakonov, V., & Soltamov, V. A. (2022). Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters, 22(7), 2718–2724. https://doi.org/10.1021/acs.nanolett.1c04610"},"user_id":"16199","publication":"Nano Letters","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"author":[{"first_name":"Fadis F.","full_name":"Murzakhanov, Fadis F.","last_name":"Murzakhanov"},{"full_name":"Mamin, Georgy Vladimirovich","first_name":"Georgy Vladimirovich","last_name":"Mamin"},{"last_name":"Orlinskii","full_name":"Orlinskii, Sergei Borisovich","first_name":"Sergei Borisovich"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076"},{"id":"65612","last_name":"Biktagirov","full_name":"Biktagirov, Timur","first_name":"Timur"},{"full_name":"Aharonovich, Igor","first_name":"Igor","last_name":"Aharonovich"},{"full_name":"Gottscholl, Andreas","first_name":"Andreas","last_name":"Gottscholl"},{"last_name":"Sperlich","full_name":"Sperlich, Andreas","first_name":"Andreas"},{"last_name":"Dyakonov","full_name":"Dyakonov, Vladimir","first_name":"Vladimir"},{"last_name":"Soltamov","first_name":"Victor A.","full_name":"Soltamov, Victor A."}],"publisher":"American Chemical Society (ACS)","date_created":"2023-01-20T11:21:22Z","status":"public","volume":22},{"title":"Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"publication_identifier":{"issn":["1530-6984","1530-6992"]},"publication_status":"published","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_updated":"2023-04-20T16:03:25Z","doi":"10.1021/acs.nanolett.1c02564","language":[{"iso":"eng"}],"user_id":"16199","publisher":"American Chemical Society (ACS)","author":[{"last_name":"Jurgen von Bardeleben","full_name":"Jurgen von Bardeleben, Hans","first_name":"Hans"},{"first_name":"Jean-Louis","full_name":"Cantin, Jean-Louis","last_name":"Cantin"},{"last_name":"Gerstmann","id":"171","first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"first_name":"Timur","full_name":"Biktagirov, Timur","last_name":"Biktagirov","id":"65612"}],"publication":"Nano Letters","keyword":["Mechanical Engineering","Condensed Matter Physics","General Materials Science","General Chemistry","Bioengineering"],"volume":21,"status":"public","date_created":"2022-02-03T15:33:41Z","_id":"29747","intvolume":" 21","issue":"19","year":"2021","type":"journal_article","citation":{"short":"H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.","ieee":"H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.","chicago":"Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters 21, no. 19 (2021): 8119–25. https://doi.org/10.1021/acs.nanolett.1c02564.","apa":"Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., & Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters, 21(19), 8119–8125. https://doi.org/10.1021/acs.nanolett.1c02564","ama":"Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T. Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564","bibtex":"@article{Jurgen von Bardeleben_Cantin_Gerstmann_Schmidt_Biktagirov_2021, title={Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC}, volume={21}, DOI={10.1021/acs.nanolett.1c02564}, number={19}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur}, year={2021}, pages={8119–8125} }","mla":"Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564."},"page":"8119-8125"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"}],"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC","language":[{"iso":"eng"}],"date_updated":"2023-04-21T11:18:54Z","doi":"10.1103/physrevb.103.245203","publication":"Physical Review B","author":[{"full_name":"Murzakhanov, F. F.","first_name":"F. F.","last_name":"Murzakhanov"},{"last_name":"Yavkin","first_name":"B. V.","full_name":"Yavkin, B. V."},{"full_name":"Mamin, G. V.","first_name":"G. V.","last_name":"Mamin"},{"first_name":"S. B.","full_name":"Orlinskii, S. B.","last_name":"Orlinskii"},{"last_name":"von Bardeleben","first_name":"H. J.","full_name":"von Bardeleben, H. J."},{"full_name":"Biktagirov, Timur","first_name":"Timur","id":"65612","last_name":"Biktagirov"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"V. A.","full_name":"Soltamov, V. A.","last_name":"Soltamov"}],"publisher":"American Physical Society (APS)","volume":103,"date_created":"2022-02-03T15:39:59Z","status":"public","user_id":"171","page":"245203","citation":{"bibtex":"@article{Murzakhanov_Yavkin_Mamin_Orlinskii_von Bardeleben_Biktagirov_Gerstmann_Soltamov_2021, title={Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC}, volume={103}, DOI={10.1103/physrevb.103.245203}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Murzakhanov, F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben, H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2021}, pages={245203} }","mla":"Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical Review B, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:10.1103/physrevb.103.245203.","ama":"Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B. 2021;103:245203. doi:10.1103/physrevb.103.245203","apa":"Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben, H. J., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2021). Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical Review B, 103, 245203. https://doi.org/10.1103/physrevb.103.245203","chicago":"Murzakhanov, F. F., B. V. Yavkin, G. V. Mamin, S. B. Orlinskii, H. J. von Bardeleben, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical Review B 103 (2021): 245203. https://doi.org/10.1103/physrevb.103.245203.","ieee":"F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC,” Physical Review B, vol. 103, p. 245203, 2021, doi: 10.1103/physrevb.103.245203.","short":"F.F. Murzakhanov, B.V. Yavkin, G.V. Mamin, S.B. Orlinskii, H.J. von Bardeleben, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Physical Review B 103 (2021) 245203."},"year":"2021","type":"journal_article","intvolume":" 103","_id":"29749"},{"project":[{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"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"}],"publication_identifier":{"eissn":["2643-1564"]},"publication_status":"published","isi":"1","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","external_id":{"isi":["000604206300002"]},"language":[{"iso":"eng"}],"oa":"1","doi":"10.1103/PhysRevResearch.2.043002","date_updated":"2023-04-20T16:06:21Z","date_created":"2020-09-09T09:35:21Z","status":"public","has_accepted_license":"1","volume":2,"file":[{"file_id":"19843","creator":"schindlm","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","file_size":1955183,"relation":"main_file","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","content_type":"application/pdf","date_updated":"2020-10-02T07:37:24Z","file_name":"PhysRevResearch.2.043002.pdf","date_created":"2020-10-02T07:27:38Z","access_level":"open_access"}],"file_date_updated":"2020-10-02T07:37:24Z","publication":"Physical Review Research","quality_controlled":"1","author":[{"last_name":"Schmidt","id":"35251","first_name":"Falko","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko"},{"first_name":"Agnieszka L.","full_name":"Kozub, Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","id":"77566"},{"id":"65612","last_name":"Biktagirov","full_name":"Biktagirov, Timur","first_name":"Timur"},{"full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","first_name":"Christof","id":"13244","last_name":"Eigner"},{"first_name":"Christine","full_name":"Silberhorn, Christine","last_name":"Silberhorn","id":"26263"},{"id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171"}],"publisher":"American Physical Society","user_id":"16199","ddc":["530"],"abstract":[{"text":"Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound \r\npolarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at \r\nNb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons.","lang":"eng"}],"article_type":"original","year":"2020","citation":{"apa":"Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., & Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002. https://doi.org/10.1103/PhysRevResearch.2.043002","ama":"Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002","chicago":"Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research 2, no. 4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.","mla":"Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.","bibtex":"@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020, title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}, volume={2}, DOI={10.1103/PhysRevResearch.2.043002}, number={4043002}, journal={Physical Review Research}, publisher={American Physical Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","ieee":"F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002."},"type":"journal_article","issue":"4","article_number":"043002","intvolume":" 2","_id":"19190"},{"author":[{"first_name":"Timur","full_name":"Biktagirov, Timur","last_name":"Biktagirov","id":"65612"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"publication":"Physical Review Research","publication_status":"published","volume":2,"publication_identifier":{"issn":["2643-1564"]},"status":"public","date_created":"2020-05-29T09:58:08Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","user_id":"16199","year":"2020","citation":{"short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","ieee":"T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.","apa":"Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2). https://doi.org/10.1103/physrevresearch.2.022024","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. 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