Coulomb binding energy is reduced when a few-molecule integer charge transfer complex (ICTC) is formed.
"}],"publication":"Journal of Materials Chemistry C","keyword":["Materials Chemistry","General Chemistry"],"language":[{"iso":"eng"}],"page":"11929-11935","intvolume":" 8","citation":{"short":"C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 8 (2020) 11929–11935.","bibtex":"@article{Dong_Schumacher_2020, title={Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding}, volume={8}, DOI={10.1039/d0tc02185g}, number={34}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry (RSC)}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2020}, pages={11929–11935} }","mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping in Few-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding.” Journal of Materials Chemistry C, vol. 8, no. 34, Royal Society of Chemistry (RSC), 2020, pp. 11929–35, doi:10.1039/d0tc02185g.","apa":"Dong, C.-D., & Schumacher, S. (2020). Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding. Journal of Materials Chemistry C, 8(34), 11929–11935. https://doi.org/10.1039/d0tc02185g","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping in Few-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding.” Journal of Materials Chemistry C 8, no. 34 (2020): 11929–35. https://doi.org/10.1039/d0tc02185g.","ieee":"C.-D. Dong and S. Schumacher, “Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding,” Journal of Materials Chemistry C, vol. 8, no. 34, pp. 11929–11935, 2020, doi: 10.1039/d0tc02185g.","ama":"Dong C-D, Schumacher S. Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding. Journal of Materials Chemistry C. 2020;8(34):11929-11935. doi:10.1039/d0tc02185g"},"publication_identifier":{"issn":["2050-7526","2050-7534"]},"publication_status":"published","doi":"10.1039/d0tc02185g","date_updated":"2023-04-20T15:39:34Z","volume":8,"author":[{"first_name":"Chuan-Ding","id":"67188","full_name":"Dong, Chuan-Ding","last_name":"Dong"},{"full_name":"Schumacher, Stefan","id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan"}],"status":"public","type":"journal_article","_id":"40435","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"}],"user_id":"16199"},{"issue":"24","year":"2020","date_created":"2020-12-02T09:10:54Z","publisher":"American Physical Society","title":"Formation dynamics of exciton-polariton vortices created by nonresonant annular pumping","publication":"Physical Review B","language":[{"iso":"eng"}],"publication_status":"published","citation":{"apa":"Berger, B., Schmidt, D., Ma, X., Schumacher, S., Schneider, C., Höfling, S., & Assmann, M. (2020). Formation dynamics of exciton-polariton vortices created by nonresonant annular pumping. Physical Review B, 101(24), 245309. https://doi.org/10.1103/PhysRevB.101.245309","mla":"Berger, Bernd, et al. “Formation Dynamics of Exciton-Polariton Vortices Created by Nonresonant Annular Pumping.” Physical Review B, vol. 101, no. 24, American Physical Society, 2020, p. 245309, doi:10.1103/PhysRevB.101.245309.","short":"B. Berger, D. Schmidt, X. Ma, S. Schumacher, C. Schneider, S. Höfling, M. Assmann, Physical Review B 101 (2020) 245309.","bibtex":"@article{Berger_Schmidt_Ma_Schumacher_Schneider_Höfling_Assmann_2020, title={Formation dynamics of exciton-polariton vortices created by nonresonant annular pumping}, volume={101}, DOI={10.1103/PhysRevB.101.245309}, number={24}, journal={Physical Review B}, publisher={American Physical Society}, author={Berger, Bernd and Schmidt, Daniel and Ma, Xuekai and Schumacher, Stefan and Schneider, Christian and Höfling, Sven and Assmann, Marc}, year={2020}, pages={245309} }","chicago":"Berger, Bernd, Daniel Schmidt, Xuekai Ma, Stefan Schumacher, Christian Schneider, Sven Höfling, and Marc Assmann. “Formation Dynamics of Exciton-Polariton Vortices Created by Nonresonant Annular Pumping.” Physical Review B 101, no. 24 (2020): 245309. https://doi.org/10.1103/PhysRevB.101.245309.","ieee":"B. Berger et al., “Formation dynamics of exciton-polariton vortices created by nonresonant annular pumping,” Physical Review B, vol. 101, no. 24, p. 245309, 2020, doi: 10.1103/PhysRevB.101.245309.","ama":"Berger B, Schmidt D, Ma X, et al. Formation dynamics of exciton-polariton vortices created by nonresonant annular pumping. Physical Review B. 2020;101(24):245309. doi:10.1103/PhysRevB.101.245309"},"intvolume":" 101","page":"245309","author":[{"full_name":"Berger, Bernd","last_name":"Berger","first_name":"Bernd"},{"last_name":"Schmidt","full_name":"Schmidt, Daniel","first_name":"Daniel"},{"first_name":"Xuekai","last_name":"Ma","id":"59416","full_name":"Ma, Xuekai"},{"first_name":"Stefan","id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951"},{"first_name":"Christian","last_name":"Schneider","full_name":"Schneider, Christian"},{"full_name":"Höfling, Sven","last_name":"Höfling","first_name":"Sven"},{"first_name":"Marc","full_name":"Assmann, Marc","last_name":"Assmann"}],"volume":101,"date_updated":"2023-04-20T15:40:33Z","doi":"10.1103/PhysRevB.101.245309","type":"journal_article","status":"public","user_id":"16199","department":[{"_id":"170"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"297"},{"_id":"705"},{"_id":"35"}],"project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - Subproject A4","_id":"61"}],"_id":"20582","article_type":"original"},{"volume":101,"author":[{"last_name":"Pukrop","full_name":"Pukrop, Matthias","first_name":"Matthias"},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271","first_name":"Stefan"}],"date_created":"2023-01-26T16:09:04Z","publisher":"American Physical Society (APS)","date_updated":"2023-04-20T15:40:00Z","doi":"10.1103/physreve.101.012207","title":"Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid","issue":"1","publication_identifier":{"issn":["2470-0045","2470-0053"]},"publication_status":"published","intvolume":" 101","citation":{"apa":"Pukrop, M., & Schumacher, S. (2020). Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid. Physical Review E, 101(1), Article 012207. https://doi.org/10.1103/physreve.101.012207","mla":"Pukrop, Matthias, and Stefan Schumacher. “Externally Controlled Lotka-Volterra Dynamics in a Linearly Polarized Polariton Fluid.” Physical Review E, vol. 101, no. 1, 012207, American Physical Society (APS), 2020, doi:10.1103/physreve.101.012207.","bibtex":"@article{Pukrop_Schumacher_2020, title={Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid}, volume={101}, DOI={10.1103/physreve.101.012207}, number={1012207}, journal={Physical Review E}, publisher={American Physical Society (APS)}, author={Pukrop, Matthias and Schumacher, Stefan}, year={2020} }","short":"M. Pukrop, S. Schumacher, Physical Review E 101 (2020).","ama":"Pukrop M, Schumacher S. Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid. Physical Review E. 2020;101(1). doi:10.1103/physreve.101.012207","ieee":"M. Pukrop and S. Schumacher, “Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid,” Physical Review E, vol. 101, no. 1, Art. no. 012207, 2020, doi: 10.1103/physreve.101.012207.","chicago":"Pukrop, Matthias, and Stefan Schumacher. “Externally Controlled Lotka-Volterra Dynamics in a Linearly Polarized Polariton Fluid.” Physical Review E 101, no. 1 (2020). https://doi.org/10.1103/physreve.101.012207."},"year":"2020","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","_id":"40443","language":[{"iso":"eng"}],"article_number":"012207","publication":"Physical Review E","type":"journal_article","status":"public"},{"publication":"Physical Review Research","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"}],"file":[{"relation":"main_file","access_level":"open_access","file_id":"19843","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","date_created":"2020-10-02T07:27:38Z","date_updated":"2020-10-02T07:37:24Z","content_type":"application/pdf","file_name":"PhysRevResearch.2.043002.pdf","file_size":1955183,"creator":"schindlm"}],"external_id":{"isi":["000604206300002"]},"ddc":["530"],"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"4","year":"2020","publisher":"American Physical Society","date_created":"2020-09-09T09:35:21Z","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","type":"journal_article","status":"public","_id":"19190","project":[{"_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"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","isi":"1","article_number":"043002","article_type":"original","file_date_updated":"2020-10-02T07:37:24Z","publication_identifier":{"eissn":["2643-1564"]},"has_accepted_license":"1","publication_status":"published","intvolume":" 2","citation":{"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","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.","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.","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","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.","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","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} }"},"oa":"1","date_updated":"2023-04-20T16:06:21Z","volume":2,"author":[{"first_name":"Falko","full_name":"Schmidt, Falko","id":"35251","last_name":"Schmidt","orcid":"0000-0002-5071-5528"},{"first_name":"Agnieszka L.","last_name":"Kozub","orcid":"https://orcid.org/0000-0001-6584-0201","id":"77566","full_name":"Kozub, Agnieszka L."},{"last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612","first_name":"Timur"},{"first_name":"Christof","full_name":"Eigner, Christof","id":"13244","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner"},{"first_name":"Christine","last_name":"Silberhorn","id":"26263","full_name":"Silberhorn, Christine"},{"full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"doi":"10.1103/PhysRevResearch.2.043002"},{"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","_id":"17066","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"}],"language":[{"iso":"eng"}],"issue":"124","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","page":"6090-6102","citation":{"ama":"Aldahhak H, Powroźnik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116","ieee":"H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.","chicago":"Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.","apa":"Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., & Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, 124, 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116","short":"H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.","bibtex":"@article{Aldahhak_Powroźnik_Pander_Jakubik_Dias_Schmidt_Gerstmann_Krzywiecki_2020, title={Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}, DOI={10.1021/acs.jpcc.9b11116}, number={124}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}, year={2020}, pages={6090–6102} }","mla":"Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116."},"year":"2020","author":[{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"full_name":"Powroźnik, Paulina","last_name":"Powroźnik","first_name":"Paulina"},{"full_name":"Pander, Piotr","last_name":"Pander","first_name":"Piotr"},{"last_name":"Jakubik","full_name":"Jakubik, Wiesław","first_name":"Wiesław"},{"last_name":"Dias","full_name":"Dias, Fernando B.","first_name":"Fernando B."},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"last_name":"Krzywiecki","full_name":"Krzywiecki, Maciej","first_name":"Maciej"}],"date_created":"2020-05-29T09:51:10Z","date_updated":"2023-04-20T16:07:15Z","doi":"10.1021/acs.jpcc.9b11116","title":"Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures"},{"citation":{"ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.022024","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.","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research 2, no. 2 (2020). https://doi.org/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","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, volume={2}, DOI={10.1103/physrevresearch.2.022024}, number={2}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","mla":"Biktagirov, Timur, et al. “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."},"intvolume":" 2","year":"2020","issue":"2","publication_status":"published","publication_identifier":{"issn":["2643-1564"]},"doi":"10.1103/physrevresearch.2.022024","title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","author":[{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"}],"date_created":"2020-05-29T09:58:08Z","volume":2,"date_updated":"2023-04-20T16:05:57Z","status":"public","type":"journal_article","publication":"Physical Review Research","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"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"}],"_id":"17069"},{"title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","doi":"10.1103/physrevresearch.2.022024","date_updated":"2023-04-20T16:08:20Z","author":[{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"}],"date_created":"2020-09-09T09:22:14Z","year":"2020","citation":{"ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. Published online 2020. doi:10.1103/physrevresearch.2.022024","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, 2020, doi: 10.1103/physrevresearch.2.022024.","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020. https://doi.org/10.1103/physrevresearch.2.022024.","mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024.","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, DOI={10.1103/physrevresearch.2.022024}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).","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. https://doi.org/10.1103/physrevresearch.2.022024"},"publication_status":"published","publication_identifier":{"issn":["2643-1564"]},"language":[{"iso":"eng"}],"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":"19194","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"status":"public","type":"journal_article","publication":"Physical Review Research"},{"date_updated":"2023-04-20T16:08:01Z","author":[{"first_name":"Jens","last_name":"Niederhausen","full_name":"Niederhausen, Jens"},{"full_name":"MacQueen, Rowan W.","last_name":"MacQueen","first_name":"Rowan W."},{"first_name":"Klaus","full_name":"Lips, Klaus","last_name":"Lips"},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"}],"date_created":"2020-09-09T09:18:57Z","title":"Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon","doi":"10.1021/acs.langmuir.0c01154","publication_status":"published","publication_identifier":{"issn":["0743-7463","1520-5827"]},"year":"2020","citation":{"ama":"Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154","ieee":"J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.","chicago":"Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154.","apa":"Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., & Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154","mla":"Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154.","short":"J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.","bibtex":"@article{Niederhausen_MacQueen_Lips_Aldahhak_Schmidt_Gerstmann_2020, title={Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}, DOI={10.1021/acs.langmuir.0c01154}, journal={Langmuir}, author={Niederhausen, Jens and MacQueen, Rowan W. and Lips, Klaus and Aldahhak, Hazem and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={9099–9113} }"},"page":"9099-9113","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"}],"_id":"19193","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Langmuir","status":"public"},{"publication_status":"published","publication_identifier":{"issn":["2470-1343","2470-1343"]},"year":"2020","citation":{"ama":"Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, 24057–63. https://doi.org/10.1021/acsomega.0c03483.","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.","apa":"Krenz, M., Gerstmann, U., & Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063. https://doi.org/10.1021/acsomega.0c03483","mla":"Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483.","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={10.1021/acsomega.0c03483}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }"},"page":"24057-24063","date_updated":"2023-04-20T16:06:43Z","author":[{"first_name":"Marvin","last_name":"Krenz","id":"52309","full_name":"Krenz, Marvin"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2020-09-24T11:10:47Z","title":"Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory","doi":"10.1021/acsomega.0c03483","type":"journal_article","publication":"ACS Omega","status":"public","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"}],"_id":"19654","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"language":[{"iso":"eng"}]},{"doi":"10.1088/1742-6596/1412/8/082005","title":"Carrier-wave population transfer in semiconductors","volume":1412,"date_created":"2021-07-29T08:04:10Z","author":[{"last_name":"Zuo","full_name":"Zuo, R","first_name":"R"},{"first_name":"X","full_name":"Song, X","last_name":"Song"},{"first_name":"Torsten","full_name":"Meier, Torsten","id":"344","last_name":"Meier","orcid":"0000-0001-8864-2072"},{"first_name":"W","last_name":"Yang","full_name":"Yang, W"}],"date_updated":"2023-04-21T11:24:48Z","intvolume":" 1412","citation":{"bibtex":"@article{Zuo_Song_Meier_Yang_2020, title={Carrier-wave population transfer in semiconductors}, volume={1412}, DOI={10.1088/1742-6596/1412/8/082005}, number={8082005}, journal={Journal of Physics: Conference Series}, author={Zuo, R and Song, X and Meier, Torsten and Yang, W}, year={2020} }","short":"R. Zuo, X. Song, T. Meier, W. Yang, Journal of Physics: Conference Series 1412 (2020).","mla":"Zuo, R., et al. “Carrier-Wave Population Transfer in Semiconductors.” Journal of Physics: Conference Series, vol. 1412, no. 8, 082005, 2020, doi:10.1088/1742-6596/1412/8/082005.","apa":"Zuo, R., Song, X., Meier, T., & Yang, W. (2020). Carrier-wave population transfer in semiconductors. Journal of Physics: Conference Series, 1412(8), Article 082005. https://doi.org/10.1088/1742-6596/1412/8/082005","ieee":"R. Zuo, X. Song, T. Meier, and W. Yang, “Carrier-wave population transfer in semiconductors,” Journal of Physics: Conference Series, vol. 1412, no. 8, Art. no. 082005, 2020, doi: 10.1088/1742-6596/1412/8/082005.","chicago":"Zuo, R, X Song, Torsten Meier, and W Yang. “Carrier-Wave Population Transfer in Semiconductors.” Journal of Physics: Conference Series 1412, no. 8 (2020). https://doi.org/10.1088/1742-6596/1412/8/082005.","ama":"Zuo R, Song X, Meier T, Yang W. Carrier-wave population transfer in semiconductors. Journal of Physics: Conference Series. 2020;1412(8). doi:10.1088/1742-6596/1412/8/082005"},"year":"2020","issue":"8","publication_identifier":{"issn":["1742-6588","1742-6596"]},"publication_status":"published","language":[{"iso":"eng"}],"article_number":"082005","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","_id":"22883","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"}],"status":"public","publication":"Journal of Physics: Conference Series","type":"journal_article"},{"title":"Probing nonclassicality with matrices of phase-space distributions","doi":"10.22331/q-2020-10-15-343","date_updated":"2023-04-20T15:12:58Z","date_created":"2021-10-15T16:10:46Z","author":[{"full_name":"Bohmann, Martin","last_name":"Bohmann","first_name":"Martin"},{"last_name":"Agudelo","full_name":"Agudelo, Elizabeth","first_name":"Elizabeth"},{"first_name":"Jan","orcid":"0000-0002-5844-3205","last_name":"Sperling","full_name":"Sperling, Jan","id":"75127"}],"year":"2020","citation":{"chicago":"Bohmann, Martin, Elizabeth Agudelo, and Jan Sperling. “Probing Nonclassicality with Matrices of Phase-Space Distributions.” Quantum, 2020. https://doi.org/10.22331/q-2020-10-15-343.","ieee":"M. Bohmann, E. Agudelo, and J. Sperling, “Probing nonclassicality with matrices of phase-space distributions,” Quantum, Art. no. 343, 2020, doi: 10.22331/q-2020-10-15-343.","ama":"Bohmann M, Agudelo E, Sperling J. Probing nonclassicality with matrices of phase-space distributions. Quantum. Published online 2020. doi:10.22331/q-2020-10-15-343","apa":"Bohmann, M., Agudelo, E., & Sperling, J. (2020). Probing nonclassicality with matrices of phase-space distributions. Quantum, Article 343. https://doi.org/10.22331/q-2020-10-15-343","short":"M. Bohmann, E. Agudelo, J. Sperling, Quantum (2020).","mla":"Bohmann, Martin, et al. “Probing Nonclassicality with Matrices of Phase-Space Distributions.” Quantum, 343, 2020, doi:10.22331/q-2020-10-15-343.","bibtex":"@article{Bohmann_Agudelo_Sperling_2020, title={Probing nonclassicality with matrices of phase-space distributions}, DOI={10.22331/q-2020-10-15-343}, number={343}, journal={Quantum}, author={Bohmann, Martin and Agudelo, Elizabeth and Sperling, Jan}, year={2020} }"},"publication_identifier":{"issn":["2521-327X"]},"publication_status":"published","article_number":"343","language":[{"iso":"eng"}],"_id":"26290","department":[{"_id":"15"},{"_id":"170"},{"_id":"706"},{"_id":"35"}],"user_id":"16199","abstract":[{"text":"EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.
","lang":"eng"}],"status":"public","publication":"Physical Chemistry Chemical Physics","type":"journal_article","title":"Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework","doi":"10.1039/d0cp01612h","date_updated":"2023-04-20T16:08:56Z","volume":22,"author":[{"first_name":"Marius","last_name":"Navickas","full_name":"Navickas, Marius"},{"full_name":"Giriūnas, Laisvydas","last_name":"Giriūnas","first_name":"Laisvydas"},{"last_name":"Kalendra","full_name":"Kalendra, Vidmantas","first_name":"Vidmantas"},{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"last_name":"Mączka","full_name":"Mączka, Mirosław","first_name":"Mirosław"},{"full_name":"Pöppl, Andreas","last_name":"Pöppl","first_name":"Andreas"},{"first_name":"Jūras","full_name":"Banys, Jūras","last_name":"Banys"},{"full_name":"Šimėnas, Mantas","last_name":"Šimėnas","first_name":"Mantas"}],"date_created":"2020-05-29T09:59:15Z","year":"2020","page":"8513-8521","intvolume":" 22","citation":{"apa":"Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h","short":"M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.","mla":"Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.","bibtex":"@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={10.1039/d0cp01612h}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }","chicago":"Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.","ieee":"M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.","ama":"Navickas M, Giriūnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics. 2020;22:8513-8521. doi:10.1039/d0cp01612h"},"publication_identifier":{"issn":["1463-9076","1463-9084"]},"publication_status":"published"},{"publication_status":"published","publication_identifier":{"issn":["2643-1564"]},"issue":"2","year":"2020","citation":{"ieee":"T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.","chicago":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.023071.","ama":"Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071","short":"T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).","mla":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071.","bibtex":"@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={10.1103/physrevresearch.2.023071}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }","apa":"Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071"},"intvolume":" 2","date_updated":"2023-04-20T16:09:49Z","publisher":"American Physical Society (APS)","author":[{"full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov","first_name":"Timur"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"}],"date_created":"2022-02-03T15:19:32Z","volume":2,"title":"Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids","doi":"10.1103/physrevresearch.2.023071","type":"journal_article","publication":"Physical Review Research","status":"public","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"29745","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"article_number":"023071","keyword":["General Engineering"],"language":[{"iso":"eng"}]},{"date_created":"2020-09-09T09:16:17Z","author":[{"first_name":"Sabuhi","last_name":"Badalov","orcid":"0000-0002-8481-4161","full_name":"Badalov, Sabuhi","id":"78800"},{"full_name":"Wilhelm, René","last_name":"Wilhelm","first_name":"René"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"date_updated":"2023-04-21T09:47:30Z","publisher":"Willey","oa":"1","main_file_link":[{"url":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363","open_access":"1"}],"doi":"10.1002/jcc.26363","title":"Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory","related_material":{"link":[{"relation":"supplementary_material","url":"https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf"}]},"publication_status":"published","publication_identifier":{"issn":["0192-8651","1096-987X"]},"citation":{"apa":"Badalov, S., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363","short":"S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","bibtex":"@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory}, DOI={10.1002/jcc.26363}, journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930} }","mla":"Badalov, Sabuhi, et al. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.","ieee":"S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363.","chicago":"Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363.","ama":"Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363"},"page":"1921-1930","year":"2020","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"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"}],"_id":"19189","language":[{"iso":"eng"}],"article_type":"original","type":"journal_article","publication":"Journal of Computational Chemistry","status":"public","abstract":[{"text":"Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2.","lang":"eng"}]},{"article_number":"228","language":[{"iso":"eng"}],"_id":"20773","project":[{"name":"TRR 142","_id":"53"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"59","name":"TRR 142 - Subproject A2"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"623"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","abstract":[{"lang":"eng","text":"