[{"type":"journal_article","status":"public","_id":"62804","department":[{"_id":"985"}],"user_id":"116779","article_type":"original","extern":"1","publication_identifier":{"issn":["2168-0485","2168-0485"]},"publication_status":"published","intvolume":"         5","page":"4094-4102","citation":{"chicago":"Klose, Markus, Romy Reinhold, Florian Logsch, Florian Wolke, Julia Linnemann, Ulrich Stoeck, Steffen Oswald, et al. “Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte.” <i>ACS Sustainable Chemistry &#38; Engineering</i> 5, no. 5 (2017): 4094–4102. <a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">https://doi.org/10.1021/acssuschemeng.7b00058</a>.","ieee":"M. Klose <i>et al.</i>, “Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte,” <i>ACS Sustainable Chemistry &#38; Engineering</i>, vol. 5, no. 5, pp. 4094–4102, 2017, doi: <a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">10.1021/acssuschemeng.7b00058</a>.","ama":"Klose M, Reinhold R, Logsch F, et al. Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte. <i>ACS Sustainable Chemistry &#38; Engineering</i>. 2017;5(5):4094-4102. doi:<a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">10.1021/acssuschemeng.7b00058</a>","apa":"Klose, M., Reinhold, R., Logsch, F., Wolke, F., Linnemann, J., Stoeck, U., Oswald, S., Uhlemann, M., Balach, J., Markowski, J., Ay, P., &#38; Giebeler, L. (2017). Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte. <i>ACS Sustainable Chemistry &#38; Engineering</i>, <i>5</i>(5), 4094–4102. <a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">https://doi.org/10.1021/acssuschemeng.7b00058</a>","mla":"Klose, Markus, et al. “Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte.” <i>ACS Sustainable Chemistry &#38; Engineering</i>, vol. 5, no. 5, American Chemical Society (ACS), 2017, pp. 4094–102, doi:<a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">10.1021/acssuschemeng.7b00058</a>.","short":"M. Klose, R. Reinhold, F. Logsch, F. Wolke, J. Linnemann, U. Stoeck, S. Oswald, M. Uhlemann, J. Balach, J. Markowski, P. Ay, L. Giebeler, ACS Sustainable Chemistry &#38; Engineering 5 (2017) 4094–4102.","bibtex":"@article{Klose_Reinhold_Logsch_Wolke_Linnemann_Stoeck_Oswald_Uhlemann_Balach_Markowski_et al._2017, title={Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte}, volume={5}, DOI={<a href=\"https://doi.org/10.1021/acssuschemeng.7b00058\">10.1021/acssuschemeng.7b00058</a>}, number={5}, journal={ACS Sustainable Chemistry &#38; Engineering}, publisher={American Chemical Society (ACS)}, author={Klose, Markus and Reinhold, Romy and Logsch, Florian and Wolke, Florian and Linnemann, Julia and Stoeck, Ulrich and Oswald, Steffen and Uhlemann, Martin and Balach, Juan and Markowski, Jens and et al.}, year={2017}, pages={4094–4102} }"},"date_updated":"2025-12-03T16:36:06Z","volume":5,"author":[{"last_name":"Klose","full_name":"Klose, Markus","first_name":"Markus"},{"last_name":"Reinhold","full_name":"Reinhold, Romy","first_name":"Romy"},{"last_name":"Logsch","full_name":"Logsch, Florian","first_name":"Florian"},{"first_name":"Florian","full_name":"Wolke, Florian","last_name":"Wolke"},{"first_name":"Julia","orcid":"0000-0001-6883-5424","last_name":"Linnemann","id":"116779","full_name":"Linnemann, Julia"},{"last_name":"Stoeck","full_name":"Stoeck, Ulrich","first_name":"Ulrich"},{"full_name":"Oswald, Steffen","last_name":"Oswald","first_name":"Steffen"},{"last_name":"Uhlemann","full_name":"Uhlemann, Martin","first_name":"Martin"},{"last_name":"Balach","full_name":"Balach, Juan","first_name":"Juan"},{"full_name":"Markowski, Jens","last_name":"Markowski","first_name":"Jens"},{"first_name":"Peter","full_name":"Ay, Peter","last_name":"Ay"},{"full_name":"Giebeler, Lars","last_name":"Giebeler","first_name":"Lars"}],"doi":"10.1021/acssuschemeng.7b00058","publication":"ACS Sustainable Chemistry & Engineering","abstract":[{"lang":"eng","text":"We report on the facile synthesis of porous carbons based on a biopolymer lignin employing a two-step process which includes the activation by KOH in various amounts under an inert gas atmosphere. The resulting carbons are characterized with regard to their structural properties and their electrochemical performance as an active material in double-layer capacitors using for the first time an ionic liquid (EMIBF4) as the electrolyte for this type of carbon material to enhance storage ability. A capacitance of more than 200 F g–1 at 10 A g–1 is achieved for a carbon with a specific surface area of more than 1800 m2 g–1. One of the most crucial factors determining the electrochemical response of the active materials was found to be the strong surface functionalization by oxygen-containing groups. Furthermore, the sulfur content of the carbon precursor lignin does not result in a significant amount of sulfur-containing surface functionalities which might interact with the electrolyte."}],"keyword":["supercapacitor","carbon","pyrolysis","lignin"],"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"5","year":"2017","publisher":"American Chemical Society (ACS)","date_created":"2025-12-03T15:33:13Z","title":"Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte"},{"year":"2017","place":"Paderborn","citation":{"ama":"Dettweiler Y. <i>Enhancing Students’ Knowledge by Meta-Conceptual Instruction</i>. Universität Paderborn; 2017.","ieee":"Y. Dettweiler, <i>Enhancing students’ knowledge by meta-conceptual instruction</i>. Paderborn: Universität Paderborn, 2017.","chicago":"Dettweiler, Yvone. <i>Enhancing Students’ Knowledge by Meta-Conceptual Instruction</i>. Paderborn: Universität Paderborn, 2017.","apa":"Dettweiler, Y. (2017). <i>Enhancing students’ knowledge by meta-conceptual instruction</i>. Universität Paderborn.","mla":"Dettweiler, Yvone. <i>Enhancing Students’ Knowledge by Meta-Conceptual Instruction</i>. Universität Paderborn, 2017.","bibtex":"@book{Dettweiler_2017, place={Paderborn}, title={Enhancing students’ knowledge by meta-conceptual instruction}, publisher={Universität Paderborn}, author={Dettweiler, Yvone}, year={2017} }","short":"Y. Dettweiler, Enhancing Students’ Knowledge by Meta-Conceptual Instruction, Universität Paderborn, Paderborn, 2017."},"title":"Enhancing students' knowledge by meta-conceptual instruction","main_file_link":[{"open_access":"1","url":"https://digital.ub.uni-paderborn.de/hs/content/titleinfo/2319390"}],"publisher":"Universität Paderborn","oa":"1","date_updated":"2025-12-03T21:31:05Z","supervisor":[{"first_name":"Sabine","orcid":"0000-0001-5645-5870","last_name":"Fechner","full_name":"Fechner, Sabine","id":"54823"}],"date_created":"2025-12-03T21:29:36Z","author":[{"first_name":"Yvone","full_name":"Dettweiler, Yvone","last_name":"Dettweiler"}],"status":"public","type":"dissertation","language":[{"iso":"eng"}],"_id":"62822","department":[{"_id":"386"}],"user_id":"54823"},{"user_id":"117735","department":[{"_id":"985"}],"_id":"62855","extern":"1","type":"journal_article","status":"public","author":[{"first_name":"Norman","full_name":"Kelly, Norman","last_name":"Kelly"},{"first_name":"Kathleen","full_name":"Schnaars, Kathleen","id":"117735","last_name":"Schnaars"},{"last_name":"Gloe","full_name":"Gloe, Kerstin","first_name":"Kerstin"},{"last_name":"Doert","full_name":"Doert, Thomas","first_name":"Thomas"},{"last_name":"Weigand","full_name":"Weigand, Jan J.","first_name":"Jan J."},{"full_name":"Gloe, Karsten","last_name":"Gloe","first_name":"Karsten"}],"volume":70,"date_updated":"2025-12-04T12:19:28Z","doi":"10.1071/ch16716","publication_status":"published","publication_identifier":{"issn":["0004-9425","1445-0038"]},"citation":{"ama":"Kelly N, Schnaars K, Gloe K, Doert T, Weigand JJ, Gloe K. New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*. <i>Australian Journal of Chemistry</i>. 2017;70(5):601-607. doi:<a href=\"https://doi.org/10.1071/ch16716\">10.1071/ch16716</a>","chicago":"Kelly, Norman, Kathleen Schnaars, Kerstin Gloe, Thomas Doert, Jan J. Weigand, and Karsten Gloe. “New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-Alkoxy-2-Hydroxybenzyl)Cyclohexane-1,2-Diamines: Synthesis and Structure*.” <i>Australian Journal of Chemistry</i> 70, no. 5 (2017): 601–7. <a href=\"https://doi.org/10.1071/ch16716\">https://doi.org/10.1071/ch16716</a>.","ieee":"N. Kelly, K. Schnaars, K. Gloe, T. Doert, J. J. Weigand, and K. Gloe, “New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*,” <i>Australian Journal of Chemistry</i>, vol. 70, no. 5, pp. 601–607, 2017, doi: <a href=\"https://doi.org/10.1071/ch16716\">10.1071/ch16716</a>.","mla":"Kelly, Norman, et al. “New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-Alkoxy-2-Hydroxybenzyl)Cyclohexane-1,2-Diamines: Synthesis and Structure*.” <i>Australian Journal of Chemistry</i>, vol. 70, no. 5, CSIRO Publishing, 2017, pp. 601–07, doi:<a href=\"https://doi.org/10.1071/ch16716\">10.1071/ch16716</a>.","bibtex":"@article{Kelly_Schnaars_Gloe_Doert_Weigand_Gloe_2017, title={New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*}, volume={70}, DOI={<a href=\"https://doi.org/10.1071/ch16716\">10.1071/ch16716</a>}, number={5}, journal={Australian Journal of Chemistry}, publisher={CSIRO Publishing}, author={Kelly, Norman and Schnaars, Kathleen and Gloe, Kerstin and Doert, Thomas and Weigand, Jan J. and Gloe, Karsten}, year={2017}, pages={601–607} }","short":"N. Kelly, K. Schnaars, K. Gloe, T. Doert, J.J. Weigand, K. Gloe, Australian Journal of Chemistry 70 (2017) 601–607.","apa":"Kelly, N., Schnaars, K., Gloe, K., Doert, T., Weigand, J. J., &#38; Gloe, K. (2017). New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*. <i>Australian Journal of Chemistry</i>, <i>70</i>(5), 601–607. <a href=\"https://doi.org/10.1071/ch16716\">https://doi.org/10.1071/ch16716</a>"},"page":"601-607","intvolume":"        70","language":[{"iso":"eng"}],"publication":"Australian Journal of Chemistry","abstract":[{"text":"<jats:p>Two N,N'-bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamine proligands, H2L1 (R = OCH3) and H2L2 (R = OC2H5), and five heterodinuclear ZnII/LnIII complexes, [Zn(L)(µ-CH3COO)Ln(NO3)2], containing [L1]2– and Gd3+, Tb3+, Er3+, or Yb3+ and [L2]2– and Yb3+ have been synthesised and structurally characterised. The complexes are isostructural and crystallise in the P21/n monoclinic space group. Zinc(ii) is coordinated by the inner N2O2 donor set of the ligand and an oxygen of the bridging acetate anion; the lanthanide(iii) ions possess an O9 coordination environment involving the interaction with the ligand’s outer O4 donor set, two bidentate nitrate ions, and the bridging acetate.</jats:p>","lang":"eng"}],"date_created":"2025-12-04T12:12:54Z","publisher":"CSIRO Publishing","title":"New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N'-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*","issue":"5","quality_controlled":"1","year":"2017"},{"file_date_updated":"2020-08-30T14:37:31Z","article_number":"3981317","isi":"1","article_type":"original","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"10023","status":"public","type":"journal_article","doi":"10.1155/2017/3981317","author":[{"first_name":"Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","id":"35251"},{"full_name":"Landmann, Marc","last_name":"Landmann","first_name":"Marc"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"full_name":"Argiolas, Nicola","last_name":"Argiolas","first_name":"Nicola"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno"}],"volume":2017,"oa":"1","date_updated":"2025-12-05T09:58:11Z","citation":{"ama":"Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>","chicago":"Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>.","ieee":"F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” <i>Advances in Materials Science and Engineering</i>, vol. 2017, Art. no. 3981317, 2017, doi: <a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","bibtex":"@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title={Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}, volume={2017}, DOI={<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>}, number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi}, author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }","mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>, <i>2017</i>, Article 3981317. <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>"},"intvolume":"      2017","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["1687-8442"],"issn":["1687-8434"]},"language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000394873300001"]},"file":[{"content_type":"application/pdf","file_size":985948,"file_name":"3981317.pdf","creator":"schindlm","relation":"main_file","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","access_level":"open_access","file_id":"18538","date_updated":"2020-08-30T14:37:31Z","date_created":"2020-08-28T09:27:19Z"}],"abstract":[{"text":"We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.","lang":"eng"}],"publication":"Advances in Materials Science and Engineering","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","date_created":"2019-05-29T07:48:32Z","publisher":"Hindawi","year":"2017","quality_controlled":"1"},{"publication_status":"published","publication_identifier":{"issn":["1094-4087"]},"issue":"25","year":"2017","citation":{"ama":"Lewandowski P, Luk SMH, Chan CKP, et al. Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>. 2017;25(25). doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>","ieee":"P. Lewandowski <i>et al.</i>, “Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid,” <i>Optics Express</i>, vol. 25, no. 25, Art. no. 31056, 2017, doi: <a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","chicago":"Lewandowski, Przemyslaw, Samuel M. H. Luk, Chris K. P. Chan, P. T. Leung, N. H. Kwong, Rolf Binder, and Stefan Schumacher. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i> 25, no. 25 (2017). <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>.","mla":"Lewandowski, Przemyslaw, et al. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i>, vol. 25, no. 25, 31056, 2017, doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","short":"P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).","bibtex":"@article{Lewandowski_Luk_Chan_Leung_Kwong_Binder_Schumacher_2017, title={Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid}, volume={25}, DOI={<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>}, number={2531056}, journal={Optics Express}, author={Lewandowski, Przemyslaw and Luk, Samuel M. H. and Chan, Chris K. P. and Leung, P. T. and Kwong, N. H. and Binder, Rolf and Schumacher, Stefan}, year={2017} }","apa":"Lewandowski, P., Luk, S. M. H., Chan, C. K. P., Leung, P. T., Kwong, N. H., Binder, R., &#38; Schumacher, S. (2017). Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>, <i>25</i>(25), Article 31056. <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>"},"intvolume":"        25","date_updated":"2025-12-05T10:03:13Z","author":[{"first_name":"Przemyslaw","last_name":"Lewandowski","full_name":"Lewandowski, Przemyslaw"},{"full_name":"Luk, Samuel M. H.","last_name":"Luk","first_name":"Samuel M. H."},{"last_name":"Chan","full_name":"Chan, Chris K. P.","first_name":"Chris K. P."},{"first_name":"P. T.","last_name":"Leung","full_name":"Leung, P. T."},{"last_name":"Kwong","full_name":"Kwong, N. H.","first_name":"N. H."},{"first_name":"Rolf","last_name":"Binder","full_name":"Binder, Rolf"},{"first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","id":"27271","full_name":"Schumacher, Stefan"}],"date_created":"2019-09-19T13:58:49Z","volume":25,"title":"Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid","doi":"10.1364/oe.25.031056","type":"journal_article","publication":"Optics Express","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13353","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"article_number":"31056","language":[{"iso":"eng"}]},{"publication":"Physical Review Letters","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13354","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"issue":"11","publication_identifier":{"issn":["0031-9007","1079-7114"]},"publication_status":"published","intvolume":"       119","citation":{"apa":"Luk, S. M. H., Kwong, N. H., Lewandowski, P., Schumacher, S., &#38; Binder, R. (2017). Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. <i>Physical Review Letters</i>, <i>119</i>(11). <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">https://doi.org/10.1103/physrevlett.119.113903</a>","mla":"Luk, S. M. H., et al. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i>, vol. 119, no. 11, 2017, doi:<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>.","short":"S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).","bibtex":"@article{Luk_Kwong_Lewandowski_Schumacher_Binder_2017, title={Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid}, volume={119}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>}, number={11}, journal={Physical Review Letters}, author={Luk, S. M. H. and Kwong, N. H. and Lewandowski, P. and Schumacher, Stefan and Binder, R.}, year={2017} }","chicago":"Luk, S. M. H., N. H. Kwong, P. Lewandowski, Stefan Schumacher, and R. Binder. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i> 119, no. 11 (2017). <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">https://doi.org/10.1103/physrevlett.119.113903</a>.","ieee":"S. M. H. Luk, N. H. Kwong, P. Lewandowski, S. Schumacher, and R. Binder, “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid,” <i>Physical Review Letters</i>, vol. 119, no. 11, 2017, doi: <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>.","ama":"Luk SMH, Kwong NH, Lewandowski P, Schumacher S, Binder R. Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. <i>Physical Review Letters</i>. 2017;119(11). doi:<a href=\"https://doi.org/10.1103/physrevlett.119.113903\">10.1103/physrevlett.119.113903</a>"},"year":"2017","volume":119,"date_created":"2019-09-19T13:59:49Z","author":[{"first_name":"S. M. H.","last_name":"Luk","full_name":"Luk, S. M. H."},{"full_name":"Kwong, N. H.","last_name":"Kwong","first_name":"N. H."},{"first_name":"P.","full_name":"Lewandowski, P.","last_name":"Lewandowski"},{"first_name":"Stefan","id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher"},{"first_name":"R.","last_name":"Binder","full_name":"Binder, R."}],"date_updated":"2025-12-05T10:02:42Z","doi":"10.1103/physrevlett.119.113903","title":"Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid"},{"citation":{"short":"N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski, P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).","bibtex":"@article{Kwong_Tsang_Luk_Tse_Chan_Lewandowski_Leung_Schumacher_Binder_2017, title={Optical switching of polariton density patterns in a semiconductor microcavity}, DOI={<a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>}, number={034006}, journal={Physica Scripta}, author={Kwong, N H and Tsang, C Y and Luk, Samuel M H and Tse, Y C and Chan, Chris K P and Lewandowski, P and Leung, P T and Schumacher, Stefan and Binder, R}, year={2017} }","mla":"Kwong, N. H., et al. “Optical Switching of Polariton Density Patterns in a Semiconductor Microcavity.” <i>Physica Scripta</i>, 034006, 2017, doi:<a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>.","apa":"Kwong, N. H., Tsang, C. Y., Luk, S. M. H., Tse, Y. C., Chan, C. K. P., Lewandowski, P., Leung, P. T., Schumacher, S., &#38; Binder, R. (2017). Optical switching of polariton density patterns in a semiconductor microcavity. <i>Physica Scripta</i>, Article 034006. <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">https://doi.org/10.1088/1402-4896/aa58f6</a>","ama":"Kwong NH, Tsang CY, Luk SMH, et al. Optical switching of polariton density patterns in a semiconductor microcavity. <i>Physica Scripta</i>. Published online 2017. doi:<a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>","ieee":"N. H. Kwong <i>et al.</i>, “Optical switching of polariton density patterns in a semiconductor microcavity,” <i>Physica Scripta</i>, Art. no. 034006, 2017, doi: <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">10.1088/1402-4896/aa58f6</a>.","chicago":"Kwong, N H, C Y Tsang, Samuel M H Luk, Y C Tse, Chris K P Chan, P Lewandowski, P T Leung, Stefan Schumacher, and R Binder. “Optical Switching of Polariton Density Patterns in a Semiconductor Microcavity.” <i>Physica Scripta</i>, 2017. <a href=\"https://doi.org/10.1088/1402-4896/aa58f6\">https://doi.org/10.1088/1402-4896/aa58f6</a>."},"year":"2017","publication_identifier":{"issn":["0031-8949","1402-4896"]},"publication_status":"published","doi":"10.1088/1402-4896/aa58f6","title":"Optical switching of polariton density patterns in a semiconductor microcavity","author":[{"last_name":"Kwong","full_name":"Kwong, N H","first_name":"N H"},{"first_name":"C Y","full_name":"Tsang, C Y","last_name":"Tsang"},{"last_name":"Luk","full_name":"Luk, Samuel M H","first_name":"Samuel M H"},{"first_name":"Y C","full_name":"Tse, Y C","last_name":"Tse"},{"first_name":"Chris K P","full_name":"Chan, Chris K P","last_name":"Chan"},{"full_name":"Lewandowski, P","last_name":"Lewandowski","first_name":"P"},{"first_name":"P T","full_name":"Leung, P T","last_name":"Leung"},{"first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","id":"27271","full_name":"Schumacher, Stefan"},{"last_name":"Binder","full_name":"Binder, R","first_name":"R"}],"date_created":"2019-09-19T14:29:54Z","date_updated":"2025-12-05T10:01:39Z","status":"public","publication":"Physica Scripta","type":"journal_article","language":[{"iso":"eng"}],"article_number":"034006","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"13364","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13360","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Physical Chemistry Letters","status":"public","date_updated":"2025-12-05T10:02:19Z","author":[{"last_name":"Wiebeler","full_name":"Wiebeler, Christian","first_name":"Christian"},{"first_name":"Felix","last_name":"Plasser","full_name":"Plasser, Felix"},{"first_name":"Gordon J.","full_name":"Hedley, Gordon J.","last_name":"Hedley"},{"first_name":"Arvydas","last_name":"Ruseckas","full_name":"Ruseckas, Arvydas"},{"first_name":"Ifor D. W.","last_name":"Samuel","full_name":"Samuel, Ifor D. W."},{"first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","id":"27271","full_name":"Schumacher, Stefan"}],"date_created":"2019-09-19T14:21:34Z","title":"Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad","doi":"10.1021/acs.jpclett.7b00089","publication_status":"published","publication_identifier":{"issn":["1948-7185"]},"year":"2017","citation":{"apa":"Wiebeler, C., Plasser, F., Hedley, G. J., Ruseckas, A., Samuel, I. D. W., &#38; Schumacher, S. (2017). Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. <i>The Journal of Physical Chemistry Letters</i>, 1086–1092. <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">https://doi.org/10.1021/acs.jpclett.7b00089</a>","mla":"Wiebeler, Christian, et al. “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 1086–92, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>.","short":"C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.","bibtex":"@article{Wiebeler_Plasser_Hedley_Ruseckas_Samuel_Schumacher_2017, title={Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>}, journal={The Journal of Physical Chemistry Letters}, author={Wiebeler, Christian and Plasser, Felix and Hedley, Gordon J. and Ruseckas, Arvydas and Samuel, Ifor D. W. and Schumacher, Stefan}, year={2017}, pages={1086–1092} }","ama":"Wiebeler C, Plasser F, Hedley GJ, Ruseckas A, Samuel IDW, Schumacher S. Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. <i>The Journal of Physical Chemistry Letters</i>. Published online 2017:1086-1092. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>","chicago":"Wiebeler, Christian, Felix Plasser, Gordon J. Hedley, Arvydas Ruseckas, Ifor D. W. Samuel, and Stefan Schumacher. “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.” <i>The Journal of Physical Chemistry Letters</i>, 2017, 1086–92. <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">https://doi.org/10.1021/acs.jpclett.7b00089</a>.","ieee":"C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, and S. Schumacher, “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad,” <i>The Journal of Physical Chemistry Letters</i>, pp. 1086–1092, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.7b00089\">10.1021/acs.jpclett.7b00089</a>."},"page":"1086-1092"},{"year":"2017","quality_controlled":"1","issue":"3","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","publisher":"American Physical Society","date_created":"2019-05-29T07:42:33Z","abstract":[{"lang":"eng","text":"The optical properties of pristine and titanium-doped LiNbO3 are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity."}],"file":[{"relation":"main_file","date_created":"2020-08-27T19:39:54Z","date_updated":"2020-08-30T14:36:11Z","access_level":"open_access","file_id":"18467","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","description":"© 2017 American Physical Society","content_type":"application/pdf","creator":"schindlm","file_name":"PhysRevMaterials.1.034401.pdf","file_size":708075}],"publication":"Physical Review Materials","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000416562300001"]},"citation":{"apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(3), Article 034401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>}, number={3034401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(3). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 3, Art. no. 034401, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 3 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>."},"intvolume":"         1","publication_status":"published","publication_identifier":{"issn":["2475-9953"]},"has_accepted_license":"1","related_material":{"record":[{"status":"public","id":"13410","relation":"other"}]},"doi":"10.1103/PhysRevMaterials.1.034401","oa":"1","date_updated":"2025-12-05T10:07:07Z","author":[{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458","first_name":"Arno"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"}],"volume":1,"status":"public","type":"journal_article","isi":"1","article_number":"034401","article_type":"original","file_date_updated":"2020-08-30T14:36:11Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"TRR 142 - Subproject B3","_id":"68"}],"_id":"10021","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}]},{"year":"2017","intvolume":"       121","page":"2192-2200","citation":{"chicago":"Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i> 121 (2017): 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>.","ieee":"H. Aldahhak <i>et al.</i>, “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” <i>The Journal of Physical Chemistry C</i>, vol. 121, pp. 2192–2200, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>.","ama":"Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>. 2017;121:2192-2200. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>","bibtex":"@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.}, year={2017}, pages={2192–2200} }","short":"H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.","mla":"Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i>, vol. 121, 2017, pp. 2192–200, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>.","apa":"Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth, J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls, E., &#38; Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>, <i>121</i>, 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>"},"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","doi":"10.1021/acs.jpcc.6b09935","date_updated":"2025-12-05T10:09:30Z","volume":121,"author":[{"id":"26687","full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"first_name":"M.","full_name":"Paszkiewicz, M.","last_name":"Paszkiewicz"},{"last_name":"Allegretti","full_name":"Allegretti, F.","first_name":"F."},{"last_name":"Duncan","full_name":"Duncan, D. A.","first_name":"D. A."},{"full_name":"Tebi, S.","last_name":"Tebi","first_name":"S."},{"first_name":"P. S.","last_name":"Deimel","full_name":"Deimel, P. S."},{"full_name":"Casado Aguilar, P.","last_name":"Casado Aguilar","first_name":"P."},{"last_name":"Zhang","full_name":"Zhang, Y.-Q.","first_name":"Y.-Q."},{"first_name":"A. C.","last_name":"Papageorgiou","full_name":"Papageorgiou, A. C."},{"full_name":"Koch, R.","last_name":"Koch","first_name":"R."},{"first_name":"J. V.","full_name":"Barth, J. V.","last_name":"Barth"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"last_name":"Müllegger","full_name":"Müllegger, S.","first_name":"S."},{"full_name":"Schöfberger, W.","last_name":"Schöfberger","first_name":"W."},{"full_name":"Klappenberger, F.","last_name":"Klappenberger","first_name":"F."},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"}],"date_created":"2019-09-20T12:14:02Z","status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"funded_apc":"1","_id":"13424","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199"},{"type":"journal_article","publication":"ACS Nano","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13423","user_id":"16199","department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["1936-0851","1936-086X"]},"year":"2017","citation":{"chicago":"Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” <i>ACS Nano</i>, 2017, 3383–91. <a href=\"https://doi.org/10.1021/acsnano.7b00766\">https://doi.org/10.1021/acsnano.7b00766</a>.","ieee":"S. Tebi <i>et al.</i>, “On-Surface Site-Selective Cyclization of Corrole Radicals,” <i>ACS Nano</i>, pp. 3383–3391, 2017, doi: <a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>.","ama":"Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. <i>ACS Nano</i>. Published online 2017:3383-3391. doi:<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>","apa":"Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C., Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E., Klappenberger, F., Schöfberger, W., &#38; Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. <i>ACS Nano</i>, 3383–3391. <a href=\"https://doi.org/10.1021/acsnano.7b00766\">https://doi.org/10.1021/acsnano.7b00766</a>","mla":"Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” <i>ACS Nano</i>, 2017, pp. 3383–91, doi:<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>.","bibtex":"@article{Tebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et al._2017, title={On-Surface Site-Selective Cyclization of Corrole Radicals}, DOI={<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>}, journal={ACS Nano}, author={Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al.}, year={2017}, pages={3383–3391} }","short":"S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391."},"page":"3383-3391","date_updated":"2025-12-05T10:10:16Z","author":[{"full_name":"Tebi, Stefano","last_name":"Tebi","first_name":"Stefano"},{"last_name":"Paszkiewicz","full_name":"Paszkiewicz, Mateusz","first_name":"Mateusz"},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"full_name":"Allegretti, Francesco","last_name":"Allegretti","first_name":"Francesco"},{"first_name":"Sabrina","full_name":"Gonglach, Sabrina","last_name":"Gonglach"},{"first_name":"Michael","full_name":"Haas, Michael","last_name":"Haas"},{"full_name":"Waser, Mario","last_name":"Waser","first_name":"Mario"},{"last_name":"Deimel","full_name":"Deimel, Peter S.","first_name":"Peter S."},{"last_name":"Aguilar","full_name":"Aguilar, Pablo Casado","first_name":"Pablo Casado"},{"first_name":"Yi-Qi","last_name":"Zhang","full_name":"Zhang, Yi-Qi"},{"last_name":"Papageorgiou","full_name":"Papageorgiou, Anthoula C.","first_name":"Anthoula C."},{"first_name":"David A.","last_name":"Duncan","full_name":"Duncan, David A."},{"first_name":"Johannes V.","last_name":"Barth","full_name":"Barth, Johannes V."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Reinhold","last_name":"Koch","full_name":"Koch, Reinhold"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Florian","last_name":"Klappenberger","full_name":"Klappenberger, Florian"},{"first_name":"Wolfgang","last_name":"Schöfberger","full_name":"Schöfberger, Wolfgang"},{"full_name":"Müllegger, Stefan","last_name":"Müllegger","first_name":"Stefan"}],"date_created":"2019-09-20T12:12:27Z","title":"On-Surface Site-Selective Cyclization of Corrole Radicals","doi":"10.1021/acsnano.7b00766"},{"author":[{"first_name":"F.","last_name":"Edler","full_name":"Edler, F."},{"last_name":"Miccoli","full_name":"Miccoli, I.","first_name":"I."},{"first_name":"J. P.","last_name":"Stöckmann","full_name":"Stöckmann, J. P."},{"last_name":"Pfnür","full_name":"Pfnür, H.","first_name":"H."},{"last_name":"Braun","orcid":"0000-0002-3224-2683","id":"28675","full_name":"Braun, Christian","first_name":"Christian"},{"first_name":"Sergej","last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej"},{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"last_name":"Tegenkamp","full_name":"Tegenkamp, C.","first_name":"C."}],"date_created":"2019-09-20T12:16:39Z","volume":95,"date_updated":"2025-12-05T10:08:17Z","doi":"10.1103/physrevb.95.125409","title":"Tuning the conductivity along atomic chains by selective chemisorption","issue":"12","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"citation":{"ama":"Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>","chicago":"Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>.","ieee":"F. Edler <i>et al.</i>, “Tuning the conductivity along atomic chains by selective chemisorption,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>.","short":"F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).","mla":"Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>.","bibtex":"@article{Edler_Miccoli_Stöckmann_Pfnür_Braun_Neufeld_Sanna_Schmidt_Tegenkamp_2017, title={Tuning the conductivity along atomic chains by selective chemisorption}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>}, number={12}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2017} }","apa":"Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., Sanna, S., Schmidt, W. G., &#38; Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>"},"intvolume":"        95","year":"2017","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13426","funded_apc":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"Physical Review B","status":"public"},{"publication":"The Journal of Physical Chemistry Letters","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13427","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["1948-7185"]},"publication_status":"published","page":"727-732","citation":{"apa":"Nozaki, D., Lücke, A., &#38; Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>, 727–732. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>","mla":"Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 727–32, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>.","short":"D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.","bibtex":"@article{Nozaki_Lücke_Schmidt_2017, title={Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>}, journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }","chicago":"Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” <i>The Journal of Physical Chemistry Letters</i>, 2017, 727–32. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>.","ieee":"D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” <i>The Journal of Physical Chemistry Letters</i>, pp. 727–732, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>.","ama":"Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>. Published online 2017:727-732. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>"},"year":"2017","date_created":"2019-09-20T12:18:11Z","author":[{"first_name":"Daijiro","full_name":"Nozaki, Daijiro","last_name":"Nozaki"},{"first_name":"Andreas","last_name":"Lücke","full_name":"Lücke, Andreas"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"date_updated":"2025-12-05T10:07:43Z","doi":"10.1021/acs.jpclett.6b02989","title":"Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing"},{"publication":"Physical Review B","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"13425","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"funded_apc":"1","issue":"12","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","intvolume":"        95","citation":{"bibtex":"@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>}, number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2017} }","short":"M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).","mla":"Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>.","apa":"Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>","ama":"Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>","chicago":"Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>.","ieee":"M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>."},"year":"2017","volume":95,"author":[{"full_name":"Rohrmüller, M.","last_name":"Rohrmüller","first_name":"M."},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"}],"date_created":"2019-09-20T12:15:36Z","date_updated":"2025-12-05T10:08:55Z","doi":"10.1103/physrevb.95.125310","title":"Electron paramagnetic resonance calculations for hydrogenated Si surfaces"},{"ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000416586100003"]},"abstract":[{"lang":"eng","text":"The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples."}],"file":[{"relation":"main_file","content_type":"application/pdf","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","file_size":1417182,"description":"© 2017 American Physical Society","access_level":"open_access","file_name":"PhysRevMaterials.1.054406.pdf","file_id":"18468","date_updated":"2020-08-30T14:38:50Z","creator":"schindlm","date_created":"2020-08-27T19:43:49Z"}],"publication":"Physical Review Materials","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","publisher":"American Physical Society","date_created":"2019-09-20T11:54:25Z","year":"2017","quality_controlled":"1","issue":"5","isi":"1","article_number":"054406","article_type":"original","file_date_updated":"2020-08-30T14:38:50Z","_id":"13416","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"user_id":"16199","status":"public","type":"journal_article","doi":"10.1103/PhysRevMaterials.1.054406","date_updated":"2025-12-05T10:14:23Z","oa":"1","volume":1,"author":[{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"intvolume":"         1","citation":{"mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>}, number={5054406}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>."},"publication_identifier":{"eissn":["2475-9953"]},"has_accepted_license":"1","publication_status":"published"},{"funded_apc":"1","language":[{"iso":"eng"}],"_id":"13419","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"Nature","type":"journal_article","title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","doi":"10.1038/nature21432","date_updated":"2025-12-05T10:12:52Z","volume":544,"date_created":"2019-09-20T12:01:03Z","author":[{"first_name":"T.","last_name":"Frigge","full_name":"Frigge, T."},{"last_name":"Hafke","full_name":"Hafke, B.","first_name":"B."},{"full_name":"Witte, T.","last_name":"Witte","first_name":"T."},{"last_name":"Krenzer","full_name":"Krenzer, B.","first_name":"B."},{"full_name":"Streubühr, C.","last_name":"Streubühr","first_name":"C."},{"full_name":"Samad Syed, A.","last_name":"Samad Syed","first_name":"A."},{"last_name":"Mikšić Trontl","full_name":"Mikšić Trontl, V.","first_name":"V."},{"first_name":"I.","full_name":"Avigo, I.","last_name":"Avigo"},{"first_name":"P.","last_name":"Zhou","full_name":"Zhou, P."},{"last_name":"Ligges","full_name":"Ligges, M.","first_name":"M."},{"last_name":"von der Linde","full_name":"von der Linde, D.","first_name":"D."},{"first_name":"U.","full_name":"Bovensiepen, U.","last_name":"Bovensiepen"},{"full_name":"Horn-von Hoegen, M.","last_name":"Horn-von Hoegen","first_name":"M."},{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"full_name":"Lücke, A.","last_name":"Lücke","first_name":"A."},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"year":"2017","page":"207-211","intvolume":"       544","citation":{"ama":"Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>. 2017;544:207-211. doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>","ieee":"T. Frigge <i>et al.</i>, “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211, 2017, doi: <a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","chicago":"Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i> 544 (2017): 207–11. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>.","apa":"Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen, U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U., &#38; Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>, <i>544</i>, 207–211. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>","bibtex":"@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et al._2017, title={Optically excited structural transition in atomic wires on surfaces at the quantum limit}, volume={544}, DOI={<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>}, journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }","mla":"Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i>, vol. 544, 2017, pp. 207–11, doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","short":"T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211."},"publication_identifier":{"issn":["0028-0836","1476-4687"]},"publication_status":"published"},{"status":"public","publication":"Physical Review B","type":"journal_article","funded_apc":"1","language":[{"iso":"eng"}],"_id":"13421","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"66","name":"TRR 142 - Subproject B1"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"user_id":"16199","year":"2017","intvolume":"        95","citation":{"ieee":"M. Landmann, E. Rauls, and W. G. 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Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. 2017;95(15). doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>, <i>95</i>(15). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>","short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","bibtex":"@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={2017} }","mla":"Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>."},"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","issue":"15","title":"Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites","doi":"10.1103/physrevb.95.155310","date_updated":"2025-12-05T10:11:42Z","volume":95,"author":[{"first_name":"M.","full_name":"Landmann, M.","last_name":"Landmann"},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_created":"2019-09-20T12:04:03Z"},{"citation":{"ama":"Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>","ieee":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>.","chicago":"Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">https://doi.org/10.1103/physrevmaterials.1.055002</a>.","bibtex":"@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>}, number={5}, journal={Physical Review Materials}, author={Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }","short":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).","mla":"Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi:<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>.","apa":"Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., &#38; Schmidt, W. G. (2017). 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[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. <i>Journal of Computational Chemistry</i>, 1752–1761. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>","mla":"Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017, pp. 1752–61, doi:<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>.","bibtex":"@article{Witte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017, title={[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus}, DOI={<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>}, journal={Journal of Computational Chemistry}, author={Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2017}, pages={1752–1761} }","short":"M. Witte, M. Rohrmüller, U. 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