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Meier, C. Braun, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 258 (2020).","bibtex":"@article{Meier_Braun_Hannappel_Schmidt_2020, title={Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations}, volume={258}, DOI={<a href=\"https://doi.org/10.1002/pssb.202000463\">10.1002/pssb.202000463</a>}, number={22000463}, journal={physica status solidi (b)}, publisher={Wiley}, author={Meier, Lukas and Braun, Christian and Hannappel, Thomas and Schmidt, Wolf Gero}, year={2020} }","mla":"Meier, Lukas, et al. “Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” <i>Physica Status Solidi (b)</i>, vol. 258, no. 2, 2000463, Wiley, 2020, doi:<a href=\"https://doi.org/10.1002/pssb.202000463\">10.1002/pssb.202000463</a>.","apa":"Meier, L., Braun, C., Hannappel, T., &#38; Schmidt, W. G. (2020). Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations. <i>Physica Status Solidi (b)</i>, <i>258</i>(2), Article 2000463. <a href=\"https://doi.org/10.1002/pssb.202000463\">https://doi.org/10.1002/pssb.202000463</a>","ieee":"L. Meier, C. Braun, T. Hannappel, and W. G. 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Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations. <i>physica status solidi (b)</i>. 2020;258(2). doi:<a href=\"https://doi.org/10.1002/pssb.202000463\">10.1002/pssb.202000463</a>"}},{"intvolume":"        75","citation":{"ieee":"E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. 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Pukrop, S. Schumacher, Physical Review E 101 (2020).","mla":"Pukrop, Matthias, and Stefan Schumacher. “Externally Controlled Lotka-Volterra Dynamics in a Linearly Polarized Polariton Fluid.” <i>Physical Review E</i>, vol. 101, no. 1, 012207, American Physical Society (APS), 2020, doi:<a href=\"https://doi.org/10.1103/physreve.101.012207\">10.1103/physreve.101.012207</a>.","apa":"Pukrop, M., &#38; Schumacher, S. (2020). Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid. <i>Physical Review E</i>, <i>101</i>(1), Article 012207. <a href=\"https://doi.org/10.1103/physreve.101.012207\">https://doi.org/10.1103/physreve.101.012207</a>","ama":"Pukrop M, Schumacher S. Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid. <i>Physical Review E</i>. 2020;101(1). doi:<a href=\"https://doi.org/10.1103/physreve.101.012207\">10.1103/physreve.101.012207</a>","ieee":"M. Pukrop and S. Schumacher, “Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid,” <i>Physical Review E</i>, vol. 101, no. 1, Art. no. 012207, 2020, doi: <a href=\"https://doi.org/10.1103/physreve.101.012207\">10.1103/physreve.101.012207</a>.","chicago":"Pukrop, Matthias, and Stefan Schumacher. “Externally Controlled Lotka-Volterra Dynamics in a Linearly Polarized Polariton Fluid.” <i>Physical Review E</i> 101, no. 1 (2020). <a href=\"https://doi.org/10.1103/physreve.101.012207\">https://doi.org/10.1103/physreve.101.012207</a>."},"intvolume":"       101","year":"2020","issue":"1","publication_status":"published","publication_identifier":{"issn":["2470-0045","2470-0053"]}},{"type":"journal_article","status":"public","user_id":"16199","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"project":[{"name":"TRR 142","_id":"53"},{"_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"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"19190","file_date_updated":"2020-10-02T07:37:24Z","isi":"1","article_type":"original","article_number":"043002","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2643-1564"]},"citation":{"ieee":"F. Schmidt <i>et al.</i>, “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” <i>Physical Review Research</i>, vol. 2, no. 4, Art. no. 043002, 2020, doi: <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>.","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.” <i>Physical Review Research</i> 2, no. 4 (2020). <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">https://doi.org/10.1103/PhysRevResearch.2.043002</a>.","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. <i>Physical Review Research</i>. 2020;2(4). doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>","apa":"Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., &#38; Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. <i>Physical Review Research</i>, <i>2</i>(4), Article 043002. <a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">https://doi.org/10.1103/PhysRevResearch.2.043002</a>","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","mla":"Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” <i>Physical Review Research</i>, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>.","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={<a href=\"https://doi.org/10.1103/PhysRevResearch.2.043002\">10.1103/PhysRevResearch.2.043002</a>}, 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} }"},"intvolume":"         2","author":[{"first_name":"Falko","id":"35251","full_name":"Schmidt, Falko","orcid":"0000-0002-5071-5528","last_name":"Schmidt"},{"first_name":"Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201","last_name":"Kozub","id":"77566","full_name":"Kozub, Agnieszka L."},{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"},{"full_name":"Eigner, Christof","id":"13244","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof"},{"last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263","first_name":"Christine"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458","first_name":"Arno"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"volume":2,"date_updated":"2023-04-20T16:06:21Z","oa":"1","doi":"10.1103/PhysRevResearch.2.043002","publication":"Physical Review Research","file":[{"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","access_level":"open_access","file_id":"19843","date_updated":"2020-10-02T07:37:24Z","date_created":"2020-10-02T07:27:38Z","relation":"main_file","file_size":1955183,"file_name":"PhysRevResearch.2.043002.pdf","creator":"schindlm","content_type":"application/pdf"}],"abstract":[{"lang":"eng","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."}],"external_id":{"isi":["000604206300002"]},"language":[{"iso":"eng"}],"ddc":["530"],"issue":"4","quality_controlled":"1","year":"2020","date_created":"2020-09-09T09:35:21Z","publisher":"American Physical Society","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations"},{"_id":"17066","project":[{"_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":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","language":[{"iso":"eng"}],"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","date_updated":"2023-04-20T16:07:15Z","date_created":"2020-05-29T09:51:10Z","author":[{"first_name":"Hazem","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"last_name":"Powroźnik","full_name":"Powroźnik, Paulina","first_name":"Paulina"},{"first_name":"Piotr","full_name":"Pander, Piotr","last_name":"Pander"},{"full_name":"Jakubik, Wiesław","last_name":"Jakubik","first_name":"Wiesław"},{"first_name":"Fernando B.","full_name":"Dias, Fernando B.","last_name":"Dias"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"first_name":"Maciej","full_name":"Krzywiecki, Maciej","last_name":"Krzywiecki"}],"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","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","issue":"124","year":"2020","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. <i>The Journal of Physical Chemistry C</i>. 2020;(124):6090-6102. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>","ieee":"H. Aldahhak <i>et al.</i>, “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” <i>The Journal of Physical Chemistry C</i>, no. 124, pp. 6090–6102, 2020, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>.","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.” <i>The Journal of Physical Chemistry C</i>, no. 124 (2020): 6090–6102. <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">https://doi.org/10.1021/acs.jpcc.9b11116</a>.","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={<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>}, 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.” <i>The Journal of Physical Chemistry C</i>, no. 124, 2020, pp. 6090–102, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>.","apa":"Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., &#38; Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. <i>The Journal of Physical Chemistry C</i>, <i>124</i>, 6090–6102. <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">https://doi.org/10.1021/acs.jpcc.9b11116</a>"}},{"status":"public","type":"journal_article","publication":"Physical Review Research","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":"17069","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"year":"2020","citation":{"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={<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>}, 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.” <i>Physical Review Research</i>, vol. 2, no. 2, 2020, doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>, <i>2</i>(2). <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>","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.” <i>Physical Review Research</i> 2, no. 2 (2020). <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>.","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,” <i>Physical Review Research</i>, vol. 2, no. 2, 2020, doi: <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. 2020;2(2). doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>"},"intvolume":"         2","publication_status":"published","publication_identifier":{"issn":["2643-1564"]},"issue":"2","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":"2023-04-20T16:05:57Z","date_created":"2020-05-29T09:58:08Z","author":[{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"volume":2},{"status":"public","type":"journal_article","publication":"Physical Review Research","language":[{"iso":"eng"}],"project":[{"_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"}],"_id":"19194","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"year":"2020","citation":{"apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>","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={<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>}, 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).","mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” <i>Physical Review Research</i>, 2020, doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","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,” <i>Physical Review Research</i>, 2020, doi: <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","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.” <i>Physical Review Research</i>, 2020. <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>.","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. Published online 2020. doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>"},"publication_status":"published","publication_identifier":{"issn":["2643-1564"]},"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","date_created":"2020-09-09T09:22:14Z","author":[{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","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"}]},{"language":[{"iso":"eng"}],"project":[{"_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"}],"_id":"19193","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"status":"public","type":"journal_article","publication":"Langmuir","title":"Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon","doi":"10.1021/acs.langmuir.0c01154","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."},{"last_name":"Lips","full_name":"Lips, Klaus","first_name":"Klaus"},{"first_name":"Hazem","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"}],"date_created":"2020-09-09T09:18:57Z","year":"2020","citation":{"mla":"Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” <i>Langmuir</i>, 2020, pp. 9099–113, doi:<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>.","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={<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>}, 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} }","apa":"Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., &#38; Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. <i>Langmuir</i>, 9099–9113. <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">https://doi.org/10.1021/acs.langmuir.0c01154</a>","ieee":"J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” <i>Langmuir</i>, pp. 9099–9113, 2020, doi: <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>.","chicago":"Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” <i>Langmuir</i>, 2020, 9099–9113. <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">https://doi.org/10.1021/acs.langmuir.0c01154</a>.","ama":"Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. <i>Langmuir</i>. Published online 2020:9099-9113. doi:<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>"},"page":"9099-9113","publication_status":"published","publication_identifier":{"issn":["0743-7463","1520-5827"]}},{"date_updated":"2023-04-20T16:06:43Z","author":[{"full_name":"Krenz, Marvin","id":"52309","last_name":"Krenz","first_name":"Marvin"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","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","publication_identifier":{"issn":["2470-1343","2470-1343"]},"publication_status":"published","year":"2020","page":"24057-24063","citation":{"bibtex":"@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }","short":"M. 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