[{"year":"2020","title":"Light backscattering from large clusters of densely packed irregular particles","date_created":"2020-08-11T09:07:04Z","abstract":[{"lang":"eng","text":"We numerically simulate multiple light scattering in discrete disordered media represented by large clusters of irregular non-absorbing particles. The packing density of clusters is 0.5. With such conditions diffuse scattering is significantly reduced and light transport follows propagation channels that are determined by the particle size and topology of the medium. This kind of localization produces coherent backscattering intensity surge and enhanced negative polarization branch if compared to lower density samples."}],"file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2020-08-11T15:24:31Z","date_created":"2020-08-11T15:24:31Z","creator":"fossie","file_size":1567605,"title":"Preprint","access_level":"open_access","file_id":"17814","file_name":"2020-08 Grynko - JQSRT PREPRINT - Large Cluster.pdf"}],"publication":"Journal of Quantitative Spectroscopy and Radiative Transfer","keyword":["tet_topic_scattering"],"ddc":["530"],"language":[{"iso":"eng"}],"page":"107234","intvolume":"       255","citation":{"ama":"Grynko Y, Shkuratov Y, Förstner J. Light backscattering from large clusters of densely packed irregular particles. <i>Journal of Quantitative Spectroscopy and Radiative Transfer</i>. 2020;255:107234. doi:<a href=\"https://doi.org/10.1016/j.jqsrt.2020.107234\">10.1016/j.jqsrt.2020.107234</a>","ieee":"Y. Grynko, Y. Shkuratov, and J. Förstner, “Light backscattering from large clusters of densely packed irregular particles,” <i>Journal of Quantitative Spectroscopy and Radiative Transfer</i>, vol. 255, p. 107234, 2020.","chicago":"Grynko, Yevgen, Yuriy Shkuratov, and Jens Förstner. “Light Backscattering from Large Clusters of Densely Packed Irregular Particles.” <i>Journal of Quantitative Spectroscopy and Radiative Transfer</i> 255 (2020): 107234. <a href=\"https://doi.org/10.1016/j.jqsrt.2020.107234\">https://doi.org/10.1016/j.jqsrt.2020.107234</a>.","apa":"Grynko, Y., Shkuratov, Y., &#38; Förstner, J. (2020). Light backscattering from large clusters of densely packed irregular particles. <i>Journal of Quantitative Spectroscopy and Radiative Transfer</i>, <i>255</i>, 107234. <a href=\"https://doi.org/10.1016/j.jqsrt.2020.107234\">https://doi.org/10.1016/j.jqsrt.2020.107234</a>","short":"Y. Grynko, Y. Shkuratov, J. Förstner, Journal of Quantitative Spectroscopy and Radiative Transfer 255 (2020) 107234.","bibtex":"@article{Grynko_Shkuratov_Förstner_2020, title={Light backscattering from large clusters of densely packed irregular particles}, volume={255}, DOI={<a href=\"https://doi.org/10.1016/j.jqsrt.2020.107234\">10.1016/j.jqsrt.2020.107234</a>}, journal={Journal of Quantitative Spectroscopy and Radiative Transfer}, author={Grynko, Yevgen and Shkuratov, Yuriy and Förstner, Jens}, year={2020}, pages={107234} }","mla":"Grynko, Yevgen, et al. “Light Backscattering from Large Clusters of Densely Packed Irregular Particles.” <i>Journal of Quantitative Spectroscopy and Radiative Transfer</i>, vol. 255, 2020, p. 107234, doi:<a href=\"https://doi.org/10.1016/j.jqsrt.2020.107234\">10.1016/j.jqsrt.2020.107234</a>."},"has_accepted_license":"1","publication_identifier":{"issn":["0022-4073"]},"publication_status":"published","doi":"10.1016/j.jqsrt.2020.107234","oa":"1","date_updated":"2022-01-06T06:53:20Z","volume":255,"author":[{"first_name":"Yevgen","full_name":"Grynko, Yevgen","id":"26059","last_name":"Grynko"},{"first_name":"Yuriy","last_name":"Shkuratov","full_name":"Shkuratov, Yuriy"},{"first_name":"Jens","orcid":"0000-0001-7059-9862","last_name":"Förstner","id":"158","full_name":"Förstner, Jens"}],"status":"public","type":"journal_article","file_date_updated":"2020-08-11T15:24:31Z","_id":"17803","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"61"},{"_id":"230"}],"user_id":"158"},{"language":[{"iso":"ger"}],"department":[{"_id":"9"},{"_id":"321"},{"_id":"149"}],"user_id":"60544","_id":"17812","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication":"ATZ - Automobiltechnische Zeitschrift","type":"journal_article","doi":"10.1007/s35148-020-0284-8","title":"Ansatz zur effizienteren Auslegung von Hybridbauteilen","author":[{"first_name":"Christian","last_name":"Hielscher","full_name":"Hielscher, Christian"},{"last_name":"Grenz","full_name":"Grenz, Julian","first_name":"Julian"},{"first_name":"Alan Adam","id":"60544","full_name":"Camberg, Alan Adam","last_name":"Camberg"},{"last_name":"Wingenbach","id":"13802","full_name":"Wingenbach, Nils","first_name":"Nils"}],"date_created":"2020-08-11T14:15:08Z","date_updated":"2022-01-06T06:53:20Z","page":"60-65","citation":{"ama":"Hielscher C, Grenz J, Camberg AA, Wingenbach N. Ansatz zur effizienteren Auslegung von Hybridbauteilen. <i>ATZ - Automobiltechnische Zeitschrift</i>. 2020:60-65. doi:<a href=\"https://doi.org/10.1007/s35148-020-0284-8\">10.1007/s35148-020-0284-8</a>","chicago":"Hielscher, Christian, Julian Grenz, Alan Adam Camberg, and Nils Wingenbach. “Ansatz zur effizienteren Auslegung von Hybridbauteilen.” <i>ATZ - Automobiltechnische Zeitschrift</i>, 2020, 60–65. <a href=\"https://doi.org/10.1007/s35148-020-0284-8\">https://doi.org/10.1007/s35148-020-0284-8</a>.","ieee":"C. Hielscher, J. Grenz, A. A. Camberg, and N. Wingenbach, “Ansatz zur effizienteren Auslegung von Hybridbauteilen,” <i>ATZ - Automobiltechnische Zeitschrift</i>, pp. 60–65, 2020.","apa":"Hielscher, C., Grenz, J., Camberg, A. A., &#38; Wingenbach, N. (2020). 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Wingenbach, ATZ - Automobiltechnische Zeitschrift (2020) 60–65.","bibtex":"@article{Hielscher_Grenz_Camberg_Wingenbach_2020, title={Ansatz zur effizienteren Auslegung von Hybridbauteilen}, DOI={<a href=\"https://doi.org/10.1007/s35148-020-0284-8\">10.1007/s35148-020-0284-8</a>}, journal={ATZ - Automobiltechnische Zeitschrift}, author={Hielscher, Christian and Grenz, Julian and Camberg, Alan Adam and Wingenbach, Nils}, year={2020}, pages={60–65} }"},"year":"2020","publication_identifier":{"issn":["0001-2785","2192-8800"]},"publication_status":"published"},{"type":"journal_article","publication":"ATZ worldwide","status":"public","user_id":"60544","department":[{"_id":"9"},{"_id":"321"},{"_id":"149"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"17813","language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["2192-9076"]},"citation":{"ama":"Hielscher C, Grenz J, Camberg AA, Wingenbach N. 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Numerical investigation of liquid flow morphology in structured packings. <i>Chemical Engineering Science</i>. 2020;219:115559. doi:<a href=\"https://doi.org/10.1016/j.ces.2020.115559\">10.1016/j.ces.2020.115559</a>","chicago":"Olenberg, Alexander, and Eugeny Kenig. “Numerical Investigation of Liquid Flow Morphology in Structured Packings.” <i>Chemical Engineering Science</i> 219 (2020): 115559. <a href=\"https://doi.org/10.1016/j.ces.2020.115559\">https://doi.org/10.1016/j.ces.2020.115559</a>.","ieee":"A. Olenberg and E. Kenig, “Numerical investigation of liquid flow morphology in structured packings,” <i>Chemical Engineering Science</i>, vol. 219, p. 115559, 2020, doi: <a href=\"https://doi.org/10.1016/j.ces.2020.115559\">10.1016/j.ces.2020.115559</a>.","apa":"Olenberg, A., &#38; Kenig, E. (2020). Numerical investigation of liquid flow morphology in structured packings. <i>Chemical Engineering Science</i>, <i>219</i>, 115559. <a href=\"https://doi.org/10.1016/j.ces.2020.115559\">https://doi.org/10.1016/j.ces.2020.115559</a>","mla":"Olenberg, Alexander, and Eugeny Kenig. “Numerical Investigation of Liquid Flow Morphology in Structured Packings.” <i>Chemical Engineering Science</i>, vol. 219, 2020, p. 115559, doi:<a href=\"https://doi.org/10.1016/j.ces.2020.115559\">10.1016/j.ces.2020.115559</a>.","short":"A. Olenberg, E. Kenig, Chemical Engineering Science 219 (2020) 115559.","bibtex":"@article{Olenberg_Kenig_2020, title={Numerical investigation of liquid flow morphology in structured packings}, volume={219}, DOI={<a href=\"https://doi.org/10.1016/j.ces.2020.115559\">10.1016/j.ces.2020.115559</a>}, journal={Chemical Engineering Science}, author={Olenberg, Alexander and Kenig, Eugeny}, year={2020}, pages={115559} }"},"_id":"23784","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"9"},{"_id":"145"}],"user_id":"22006","language":[{"iso":"eng"}],"publication":"Chemical Engineering Science","type":"journal_article","status":"public"},{"date_updated":"2022-01-06T06:55:59Z","date_created":"2021-09-06T10:30:32Z","author":[{"first_name":"A.","last_name":"Zibart","full_name":"Zibart, A."},{"last_name":"Kenig","full_name":"Kenig, E.Y.","first_name":"E.Y."}],"title":"Numerical investigation of conjugate heat transfer in a pillow-plate heat exchanger","doi":"10.1016/j.ijheatmasstransfer.2020.120567","publication_identifier":{"issn":["0017-9310"]},"publication_status":"published","year":"2020","citation":{"apa":"Zibart, A., &#38; Kenig, E. Y. (2020). Numerical investigation of conjugate heat transfer in a pillow-plate heat exchanger. <i>International Journal of Heat and Mass Transfer</i>. <a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2020.120567\">https://doi.org/10.1016/j.ijheatmasstransfer.2020.120567</a>","bibtex":"@article{Zibart_Kenig_2020, title={Numerical investigation of conjugate heat transfer in a pillow-plate heat exchanger}, DOI={<a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2020.120567\">10.1016/j.ijheatmasstransfer.2020.120567</a>}, number={120567}, journal={International Journal of Heat and Mass Transfer}, author={Zibart, A. and Kenig, E.Y.}, year={2020} }","short":"A. Zibart, E.Y. Kenig, International Journal of Heat and Mass Transfer (2020).","mla":"Zibart, A., and E. Y. Kenig. “Numerical Investigation of Conjugate Heat Transfer in a Pillow-Plate Heat Exchanger.” <i>International Journal of Heat and Mass Transfer</i>, 120567, 2020, doi:<a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2020.120567\">10.1016/j.ijheatmasstransfer.2020.120567</a>.","chicago":"Zibart, A., and E.Y. Kenig. “Numerical Investigation of Conjugate Heat Transfer in a Pillow-Plate Heat Exchanger.” <i>International Journal of Heat and Mass Transfer</i>, 2020. <a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2020.120567\">https://doi.org/10.1016/j.ijheatmasstransfer.2020.120567</a>.","ieee":"A. Zibart and E. Y. Kenig, “Numerical investigation of conjugate heat transfer in a pillow-plate heat exchanger,” <i>International Journal of Heat and Mass Transfer</i>, 2020.","ama":"Zibart A, Kenig EY. Numerical investigation of conjugate heat transfer in a pillow-plate heat exchanger. <i>International Journal of Heat and Mass Transfer</i>. 2020. doi:<a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2020.120567\">10.1016/j.ijheatmasstransfer.2020.120567</a>"},"_id":"23788","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"145"},{"_id":"9"}],"user_id":"11029","article_number":"120567","language":[{"iso":"eng"}],"publication":"International Journal of Heat and Mass Transfer","type":"journal_article","status":"public"},{"title":"Erstellung eines CFD-Modells für die Entwicklung eines innovativen Trennapparates zur Stickstoffrückgewinnung aus landwirtschaftlichen Abfällen","date_updated":"2022-01-06T06:56:00Z","supervisor":[{"last_name":"Bertling","full_name":"Bertling, René","id":"30050","first_name":"René"}],"date_created":"2021-09-06T12:46:15Z","author":[{"last_name":"Bernemann","id":"70108","full_name":"Bernemann, Sören Antonius","first_name":"Sören Antonius"}],"place":"Paderborn","year":"2020","citation":{"short":"S.A. Bernemann, Erstellung eines CFD-Modells für die Entwicklung eines innovativen Trennapparates zur Stickstoffrückgewinnung aus landwirtschaftlichen Abfällen, Paderborn, 2020.","bibtex":"@book{Bernemann_2020, place={Paderborn}, title={Erstellung eines CFD-Modells für die Entwicklung eines innovativen Trennapparates zur Stickstoffrückgewinnung aus landwirtschaftlichen Abfällen}, author={Bernemann, Sören Antonius}, year={2020} }","mla":"Bernemann, Sören Antonius. <i>Erstellung eines CFD-Modells für die Entwicklung eines innovativen Trennapparates zur Stickstoffrückgewinnung aus landwirtschaftlichen Abfällen</i>. 2020.","apa":"Bernemann, S. A. (2020). <i>Erstellung eines CFD-Modells für die Entwicklung eines innovativen Trennapparates zur Stickstoffrückgewinnung aus landwirtschaftlichen Abfällen</i>. Paderborn.","ieee":"S. A. Bernemann, <i>Erstellung eines CFD-Modells für die Entwicklung eines innovativen Trennapparates zur Stickstoffrückgewinnung aus landwirtschaftlichen Abfällen</i>. 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Paderborn; 2020."},"keyword":["CFD","landwirtschaftliche Abfälle","Volume-of-Fluid"],"language":[{"iso":"ger"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"23796","user_id":"70108","department":[{"_id":"9"},{"_id":"145"}],"status":"public","type":"mastersthesis"},{"date_updated":"2022-01-06T06:54:26Z","author":[{"first_name":"Alexander","last_name":"Tornede","full_name":"Tornede, Alexander","id":"38209"},{"full_name":"Wever, Marcel Dominik","id":"33176","orcid":" https://orcid.org/0000-0001-9782-6818","last_name":"Wever","first_name":"Marcel Dominik"},{"first_name":"Eyke","last_name":"Hüllermeier","full_name":"Hüllermeier, Eyke","id":"48129"}],"date_created":"2020-11-06T09:42:27Z","title":"Towards Meta-Algorithm Selection","conference":{"name":"Workshop MetaLearn 2020 @ NeurIPS 2020","location":"Online"},"year":"2020","citation":{"apa":"Tornede, A., Wever, M. D., &#38; Hüllermeier, E. (2020). Towards Meta-Algorithm Selection. <i>Workshop MetaLearn 2020 @ NeurIPS 2020</i>. Workshop MetaLearn 2020 @ NeurIPS 2020, Online.","bibtex":"@inproceedings{Tornede_Wever_Hüllermeier_2020, title={Towards Meta-Algorithm Selection}, booktitle={Workshop MetaLearn 2020 @ NeurIPS 2020}, author={Tornede, Alexander and Wever, Marcel Dominik and Hüllermeier, Eyke}, year={2020} }","short":"A. Tornede, M.D. Wever, E. Hüllermeier, in: Workshop MetaLearn 2020 @ NeurIPS 2020, 2020.","mla":"Tornede, Alexander, et al. “Towards Meta-Algorithm Selection.” <i>Workshop MetaLearn 2020 @ NeurIPS 2020</i>, 2020.","chicago":"Tornede, Alexander, Marcel Dominik Wever, and Eyke Hüllermeier. “Towards Meta-Algorithm Selection.” In <i>Workshop MetaLearn 2020 @ NeurIPS 2020</i>, 2020.","ieee":"A. Tornede, M. D. Wever, and E. Hüllermeier, “Towards Meta-Algorithm Selection,” presented at the Workshop MetaLearn 2020 @ NeurIPS 2020, Online, 2020.","ama":"Tornede A, Wever MD, Hüllermeier E. Towards Meta-Algorithm Selection. In: <i>Workshop MetaLearn 2020 @ NeurIPS 2020</i>. ; 2020."},"project":[{"name":"SFB 901","_id":"1"},{"name":"SFB 901 - Project Area B","_id":"3"},{"_id":"10","name":"SFB 901 - Subproject B2"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"20306","user_id":"5786","department":[{"_id":"34"},{"_id":"355"},{"_id":"26"}],"language":[{"iso":"eng"}],"type":"conference","publication":"Workshop MetaLearn 2020 @ NeurIPS 2020","status":"public"},{"year":"2020","issue":"24","title":"Light diffraction in slab waveguide lenses simulated with the stepwise angular spectrum method","date_created":"2020-11-17T09:52:47Z","abstract":[{"text":"A stepwise angular spectrum method (SASM) for curved interfaces is presented to calculate the wave propagation in planar lens-like integrated optical structures based on photonic slab waveguides. The method is derived and illustrated for an effective 2D setup first and then for 3D slab waveguide lenses. We employ slab waveguides of different thicknesses connected by curved surfaces to realize a lens-like structure. To simulate the wave propagation in 3D including reflection and scattering losses, the stepwise angular spectrum method is combined with full vectorial finite element computations for subproblems with lower complexity. Our SASM results show excellent agreement with rigorous numerical simulations of the full structures with a substantially lower computational effort and can be utilized for the simulation-based design and optimization of complex and large scale setups.","lang":"eng"}],"publication":"Optics Express","keyword":["tet_topic_waveguides"],"language":[{"iso":"eng"}],"intvolume":"        28","page":"36361","citation":{"short":"L. Ebers, M. Hammer, J. Förstner, Optics Express 28 (2020) 36361.","mla":"Ebers, Lena, et al. “Light Diffraction in Slab Waveguide Lenses Simulated with the Stepwise Angular Spectrum Method.” <i>Optics Express</i>, vol. 28, no. 24, 2020, p. 36361, doi:<a href=\"https://doi.org/10.1364/oe.409612\">10.1364/oe.409612</a>.","bibtex":"@article{Ebers_Hammer_Förstner_2020, title={Light diffraction in slab waveguide lenses simulated with the stepwise angular spectrum method}, volume={28}, DOI={<a href=\"https://doi.org/10.1364/oe.409612\">10.1364/oe.409612</a>}, number={24}, journal={Optics Express}, author={Ebers, Lena and Hammer, Manfred and Förstner, Jens}, year={2020}, pages={36361} }","apa":"Ebers, L., Hammer, M., &#38; Förstner, J. (2020). Light diffraction in slab waveguide lenses simulated with the stepwise angular spectrum method. <i>Optics Express</i>, <i>28</i>(24), 36361. <a href=\"https://doi.org/10.1364/oe.409612\">https://doi.org/10.1364/oe.409612</a>","chicago":"Ebers, Lena, Manfred Hammer, and Jens Förstner. “Light Diffraction in Slab Waveguide Lenses Simulated with the Stepwise Angular Spectrum Method.” <i>Optics Express</i> 28, no. 24 (2020): 36361. <a href=\"https://doi.org/10.1364/oe.409612\">https://doi.org/10.1364/oe.409612</a>.","ieee":"L. Ebers, M. Hammer, and J. Förstner, “Light diffraction in slab waveguide lenses simulated with the stepwise angular spectrum method,” <i>Optics Express</i>, vol. 28, no. 24, p. 36361, 2020.","ama":"Ebers L, Hammer M, Förstner J. Light diffraction in slab waveguide lenses simulated with the stepwise angular spectrum method. <i>Optics Express</i>. 2020;28(24):36361. doi:<a href=\"https://doi.org/10.1364/oe.409612\">10.1364/oe.409612</a>"},"publication_identifier":{"issn":["1094-4087"]},"publication_status":"published","doi":"10.1364/oe.409612","date_updated":"2022-01-06T06:54:26Z","volume":28,"author":[{"first_name":"Lena","full_name":"Ebers, Lena","id":"40428","last_name":"Ebers"},{"last_name":"Hammer","orcid":"0000-0002-6331-9348","full_name":"Hammer, Manfred","id":"48077","first_name":"Manfred"},{"first_name":"Jens","orcid":"0000-0001-7059-9862","last_name":"Förstner","full_name":"Förstner, Jens","id":"158"}],"status":"public","type":"journal_article","_id":"20372","project":[{"name":"TRR 142","_id":"53"},{"_id":"56","name":"TRR 142 - Project Area C"},{"_id":"74","name":"TRR 142 - Subproject C4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"61"},{"_id":"230"},{"_id":"429"}],"user_id":"158"},{"doi":"10.1021/acs.jpcc.0c03341","title":"Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN","date_created":"2020-11-25T07:19:15Z","author":[{"full_name":"Streiter, Martin","last_name":"Streiter","first_name":"Martin"},{"first_name":"Tillmann G.","last_name":"Fischer","full_name":"Fischer, Tillmann G."},{"last_name":"Wiebeler","full_name":"Wiebeler, Christian","first_name":"Christian"},{"first_name":"Sebastian","last_name":"Reichert","full_name":"Reichert, Sebastian"},{"full_name":"Langenickel, Jörn","last_name":"Langenickel","first_name":"Jörn"},{"first_name":"Kirsten","full_name":"Zeitler, Kirsten","last_name":"Zeitler"},{"last_name":"Deibel","full_name":"Deibel, Carsten","first_name":"Carsten"}],"date_updated":"2022-01-06T06:54:27Z","page":"15007-15014","citation":{"chicago":"Streiter, Martin, Tillmann G. Fischer, Christian Wiebeler, Sebastian Reichert, Jörn Langenickel, Kirsten Zeitler, and Carsten Deibel. “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN.” <i>The Journal of Physical Chemistry C</i>, 2020, 15007–14. <a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">https://doi.org/10.1021/acs.jpcc.0c03341</a>.","ieee":"M. Streiter <i>et al.</i>, “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN,” <i>The Journal of Physical Chemistry C</i>, pp. 15007–15014, 2020.","ama":"Streiter M, Fischer TG, Wiebeler C, et al. Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN. <i>The Journal of Physical Chemistry C</i>. 2020:15007-15014. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">10.1021/acs.jpcc.0c03341</a>","short":"M. Streiter, T.G. Fischer, C. Wiebeler, S. Reichert, J. Langenickel, K. Zeitler, C. Deibel, The Journal of Physical Chemistry C (2020) 15007–15014.","mla":"Streiter, Martin, et al. “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN.” <i>The Journal of Physical Chemistry C</i>, 2020, pp. 15007–14, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">10.1021/acs.jpcc.0c03341</a>.","bibtex":"@article{Streiter_Fischer_Wiebeler_Reichert_Langenickel_Zeitler_Deibel_2020, title={Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">10.1021/acs.jpcc.0c03341</a>}, journal={The Journal of Physical Chemistry C}, author={Streiter, Martin and Fischer, Tillmann G. and Wiebeler, Christian and Reichert, Sebastian and Langenickel, Jörn and Zeitler, Kirsten and Deibel, Carsten}, year={2020}, pages={15007–15014} }","apa":"Streiter, M., Fischer, T. G., Wiebeler, C., Reichert, S., Langenickel, J., Zeitler, K., &#38; Deibel, C. (2020). Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN. <i>The Journal of Physical Chemistry C</i>, 15007–15014. <a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">https://doi.org/10.1021/acs.jpcc.0c03341</a>"},"year":"2020","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","language":[{"iso":"eng"}],"keyword":["pc2-ressources"],"user_id":"61189","_id":"20496","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article"},{"file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2020-12-11T12:48:48Z","date_created":"2020-12-11T12:48:48Z","creator":"cbj","file_size":115421,"access_level":"open_access","file_name":"template.pdf","file_id":"20702"}],"status":"public","type":"conference","publication":"Proc. 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CHiME 2020 Workshop on Speech Processing in Everyday Environments}, author={Boeddeker, Christoph and Cord-Landwehr, Tobias and Heitkaemper, Jens and Zorila, Catalin and Hayakawa, Daichi and Li, Mohan and Liu, Min and Doddipatla, Rama and Haeb-Umbach, Reinhold}, year={2020} }","short":"C. Boeddeker, T. Cord-Landwehr, J. Heitkaemper, C. Zorila, D. Hayakawa, M. Li, M. Liu, R. Doddipatla, R. Haeb-Umbach, in: Proc. CHiME 2020 Workshop on Speech Processing in Everyday Environments, 2020.","apa":"Boeddeker, C., Cord-Landwehr, T., Heitkaemper, J., Zorila, C., Hayakawa, D., Li, M., … Haeb-Umbach, R. (2020). Towards a speaker diarization system for the CHiME 2020 dinner party transcription. In <i>Proc. CHiME 2020 Workshop on Speech Processing in Everyday Environments</i>.","ieee":"C. Boeddeker <i>et al.</i>, “Towards a speaker diarization system for the CHiME 2020 dinner party transcription,” in <i>Proc. CHiME 2020 Workshop on Speech Processing in Everyday Environments</i>, 2020.","chicago":"Boeddeker, Christoph, Tobias Cord-Landwehr, Jens Heitkaemper, Catalin Zorila, Daichi Hayakawa, Mohan Li, Min Liu, Rama Doddipatla, and Reinhold Haeb-Umbach. “Towards a Speaker Diarization System for the CHiME 2020 Dinner Party Transcription.” In <i>Proc. CHiME 2020 Workshop on Speech Processing in Everyday Environments</i>, 2020.","ama":"Boeddeker C, Cord-Landwehr T, Heitkaemper J, et al. Towards a speaker diarization system for the CHiME 2020 dinner party transcription. In: <i>Proc. CHiME 2020 Workshop on Speech Processing in Everyday Environments</i>. ; 2020."},"year":"2020","has_accepted_license":"1","title":"Towards a speaker diarization system for the CHiME 2020 dinner party transcription","date_created":"2020-12-11T12:49:13Z","author":[{"first_name":"Christoph","last_name":"Boeddeker","id":"40767","full_name":"Boeddeker, Christoph"},{"first_name":"Tobias","full_name":"Cord-Landwehr, Tobias","id":"44393","last_name":"Cord-Landwehr"},{"first_name":"Jens","last_name":"Heitkaemper","id":"27643","full_name":"Heitkaemper, Jens"},{"last_name":"Zorila","full_name":"Zorila, Catalin","first_name":"Catalin"},{"full_name":"Hayakawa, Daichi","last_name":"Hayakawa","first_name":"Daichi"},{"first_name":"Mohan","last_name":"Li","full_name":"Li, Mohan"},{"first_name":"Min","full_name":"Liu, Min","last_name":"Liu"},{"full_name":"Doddipatla, Rama","last_name":"Doddipatla","first_name":"Rama"},{"full_name":"Haeb-Umbach, Reinhold","id":"242","last_name":"Haeb-Umbach","first_name":"Reinhold"}],"oa":"1","date_updated":"2022-01-06T06:54:33Z"},{"language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"20856","user_id":"60544","department":[{"_id":"9"},{"_id":"321"},{"_id":"149"}],"status":"public","type":"conference","title":"Predicting fracture at non-isothermal forming conditions: A temperature dependent extension of the LS-DYNA GISSMO fracture indicator framework","main_file_link":[{"open_access":"1","url":"https://www.researchgate.net/publication/345136340_Predicting_fracture_at_non-isothermal_forming_conditions_A_temperature_dependent_extension_of_the_LS-DYNA_GISSMO_fracture_indicator_framework?channel=doi&linkId=5f9ea983458515b7cfaf0db5&showFulltext=true"}],"doi":"10.13140/RG.2.2.23924.17288","conference":{"end_date":"2020-10-30","location":"Seoul, South Korea","name":"International Deep-Drawing Research Group (IDDRG 2020) ","start_date":"2020-10-26"},"oa":"1","date_updated":"2022-01-06T06:54:40Z","date_created":"2021-01-04T15:14:02Z","author":[{"last_name":"Camberg","full_name":"Camberg, Alan Adam","id":"60544","first_name":"Alan Adam"},{"full_name":"Erhart, Tobias","last_name":"Erhart","first_name":"Tobias"},{"first_name":"Thomas","last_name":"Tröster","id":"553","full_name":"Tröster, Thomas"}],"year":"2020","citation":{"apa":"Camberg, A. A., Erhart, T., &#38; Tröster, T. (2020). Predicting fracture at non-isothermal forming conditions: A temperature dependent extension of the LS-DYNA GISSMO fracture indicator framework. Presented at the International Deep-Drawing Research Group (IDDRG 2020) , Seoul, South Korea. <a href=\"https://doi.org/10.13140/RG.2.2.23924.17288\">https://doi.org/10.13140/RG.2.2.23924.17288</a>","bibtex":"@inproceedings{Camberg_Erhart_Tröster_2020, title={Predicting fracture at non-isothermal forming conditions: A temperature dependent extension of the LS-DYNA GISSMO fracture indicator framework}, DOI={<a href=\"https://doi.org/10.13140/RG.2.2.23924.17288\">10.13140/RG.2.2.23924.17288</a>}, author={Camberg, Alan Adam and Erhart, Tobias and Tröster, Thomas}, year={2020} }","mla":"Camberg, Alan Adam, et al. <i>Predicting Fracture at Non-Isothermal Forming Conditions: A Temperature Dependent Extension of the LS-DYNA GISSMO Fracture Indicator Framework</i>. 2020, doi:<a href=\"https://doi.org/10.13140/RG.2.2.23924.17288\">10.13140/RG.2.2.23924.17288</a>.","short":"A.A. Camberg, T. Erhart, T. Tröster, in: 2020.","ama":"Camberg AA, Erhart T, Tröster T. Predicting fracture at non-isothermal forming conditions: A temperature dependent extension of the LS-DYNA GISSMO fracture indicator framework. In: ; 2020. doi:<a href=\"https://doi.org/10.13140/RG.2.2.23924.17288\">10.13140/RG.2.2.23924.17288</a>","chicago":"Camberg, Alan Adam, Tobias Erhart, and Thomas Tröster. “Predicting Fracture at Non-Isothermal Forming Conditions: A Temperature Dependent Extension of the LS-DYNA GISSMO Fracture Indicator Framework,” 2020. <a href=\"https://doi.org/10.13140/RG.2.2.23924.17288\">https://doi.org/10.13140/RG.2.2.23924.17288</a>.","ieee":"A. A. Camberg, T. Erhart, and T. Tröster, “Predicting fracture at non-isothermal forming conditions: A temperature dependent extension of the LS-DYNA GISSMO fracture indicator framework,” presented at the International Deep-Drawing Research Group (IDDRG 2020) , Seoul, South Korea, 2020."}},{"language":[{"iso":"eng"}],"publication":"Learning and Intelligent Optimization. LION 2020.","title":"Pool-Based Realtime Algorithm Configuration: A Preselection Bandit Approach","publisher":"Springer","date_created":"2020-08-17T11:44:37Z","year":"2020","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"18014","user_id":"76599","series_title":"Lecture Notes in Computer Science","department":[{"_id":"34"},{"_id":"7"},{"_id":"355"}],"status":"public","type":"book_chapter","doi":"10.1007/978-3-030-53552-0_22","date_updated":"2022-01-06T06:53:25Z","author":[{"last_name":"El Mesaoudi-Paul","full_name":"El Mesaoudi-Paul, Adil","first_name":"Adil"},{"full_name":"Weiß, Dimitri","last_name":"Weiß","first_name":"Dimitri"},{"full_name":"Bengs, Viktor","id":"76599","last_name":"Bengs","first_name":"Viktor"},{"first_name":"Eyke","last_name":"Hüllermeier","id":"48129","full_name":"Hüllermeier, Eyke"},{"full_name":"Tierney, Kevin","last_name":"Tierney","first_name":"Kevin"}],"volume":12096,"place":"Cham","citation":{"ama":"El Mesaoudi-Paul A, Weiß D, Bengs V, Hüllermeier E, Tierney K. Pool-Based Realtime Algorithm Configuration: A Preselection Bandit Approach. In: <i>Learning and Intelligent Optimization. LION 2020.</i> Vol 12096. Lecture Notes in Computer Science. Cham: Springer; 2020:216-232. doi:<a href=\"https://doi.org/10.1007/978-3-030-53552-0_22\">10.1007/978-3-030-53552-0_22</a>","ieee":"A. El Mesaoudi-Paul, D. Weiß, V. Bengs, E. Hüllermeier, and K. Tierney, “Pool-Based Realtime Algorithm Configuration: A Preselection Bandit Approach,” in <i>Learning and Intelligent Optimization. LION 2020.</i>, vol. 12096, Cham: Springer, 2020, pp. 216–232.","chicago":"El Mesaoudi-Paul, Adil, Dimitri Weiß, Viktor Bengs, Eyke Hüllermeier, and Kevin Tierney. “Pool-Based Realtime Algorithm Configuration: A Preselection Bandit Approach.” In <i>Learning and Intelligent Optimization. LION 2020.</i>, 12096:216–32. Lecture Notes in Computer Science. Cham: Springer, 2020. <a href=\"https://doi.org/10.1007/978-3-030-53552-0_22\">https://doi.org/10.1007/978-3-030-53552-0_22</a>.","apa":"El Mesaoudi-Paul, A., Weiß, D., Bengs, V., Hüllermeier, E., &#38; Tierney, K. (2020). Pool-Based Realtime Algorithm Configuration: A Preselection Bandit Approach. In <i>Learning and Intelligent Optimization. LION 2020.</i> (Vol. 12096, pp. 216–232). Cham: Springer. <a href=\"https://doi.org/10.1007/978-3-030-53552-0_22\">https://doi.org/10.1007/978-3-030-53552-0_22</a>","mla":"El Mesaoudi-Paul, Adil, et al. “Pool-Based Realtime Algorithm Configuration: A Preselection Bandit Approach.” <i>Learning and Intelligent Optimization. LION 2020.</i>, vol. 12096, Springer, 2020, pp. 216–32, doi:<a href=\"https://doi.org/10.1007/978-3-030-53552-0_22\">10.1007/978-3-030-53552-0_22</a>.","bibtex":"@inbook{El Mesaoudi-Paul_Weiß_Bengs_Hüllermeier_Tierney_2020, place={Cham}, series={Lecture Notes in Computer Science}, title={Pool-Based Realtime Algorithm Configuration: A Preselection Bandit Approach}, volume={12096}, DOI={<a href=\"https://doi.org/10.1007/978-3-030-53552-0_22\">10.1007/978-3-030-53552-0_22</a>}, booktitle={Learning and Intelligent Optimization. LION 2020.}, publisher={Springer}, author={El Mesaoudi-Paul, Adil and Weiß, Dimitri and Bengs, Viktor and Hüllermeier, Eyke and Tierney, Kevin}, year={2020}, pages={216–232}, collection={Lecture Notes in Computer Science} }","short":"A. El Mesaoudi-Paul, D. Weiß, V. Bengs, E. Hüllermeier, K. Tierney, in: Learning and Intelligent Optimization. LION 2020., Springer, Cham, 2020, pp. 216–232."},"page":"216 - 232","intvolume":"     12096","publication_status":"published","publication_identifier":{"issn":["0302-9743","1611-3349"],"isbn":["9783030535513","9783030535520"]}},{"publication":"arXiv:2002.04275","type":"preprint","abstract":[{"text":"We consider an extension of the contextual multi-armed bandit problem, in\r\nwhich, instead of selecting a single alternative (arm), a learner is supposed\r\nto make a preselection in the form of a subset of alternatives. More\r\nspecifically, in each iteration, the learner is presented a set of arms and a\r\ncontext, both described in terms of feature vectors. The task of the learner is\r\nto preselect $k$ of these arms, among which a final choice is made in a second\r\nstep. In our setup, we assume that each arm has a latent (context-dependent)\r\nutility, and that feedback on a preselection is produced according to a\r\nPlackett-Luce model. We propose the CPPL algorithm, which is inspired by the\r\nwell-known UCB algorithm, and evaluate this algorithm on synthetic and real\r\ndata. In particular, we consider an online algorithm selection scenario, which\r\nserved as a main motivation of our problem setting. Here, an instance (which\r\ndefines the context) from a certain problem class (such as SAT) can be solved\r\nby different algorithms (the arms), but only $k$ of these algorithms can\r\nactually be run.","lang":"eng"}],"status":"public","_id":"18017","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"34"},{"_id":"7"},{"_id":"355"}],"user_id":"76599","language":[{"iso":"eng"}],"publication_status":"draft","year":"2020","citation":{"chicago":"El Mesaoudi-Paul, Adil, Viktor Bengs, and Eyke Hüllermeier. “Online Preselection with Context Information under the Plackett-Luce  Model.” <i>ArXiv:2002.04275</i>, n.d.","ieee":"A. El Mesaoudi-Paul, V. Bengs, and E. Hüllermeier, “Online Preselection with Context Information under the Plackett-Luce  Model,” <i>arXiv:2002.04275</i>. .","ama":"El Mesaoudi-Paul A, Bengs V, Hüllermeier E. Online Preselection with Context Information under the Plackett-Luce  Model. <i>arXiv:200204275</i>.","mla":"El Mesaoudi-Paul, Adil, et al. “Online Preselection with Context Information under the Plackett-Luce  Model.” <i>ArXiv:2002.04275</i>.","bibtex":"@article{El Mesaoudi-Paul_Bengs_Hüllermeier, title={Online Preselection with Context Information under the Plackett-Luce  Model}, journal={arXiv:2002.04275}, author={El Mesaoudi-Paul, Adil and Bengs, Viktor and Hüllermeier, Eyke} }","short":"A. El Mesaoudi-Paul, V. Bengs, E. Hüllermeier, ArXiv:2002.04275 (n.d.).","apa":"El Mesaoudi-Paul, A., Bengs, V., &#38; Hüllermeier, E. (n.d.). Online Preselection with Context Information under the Plackett-Luce  Model. <i>ArXiv:2002.04275</i>."},"date_updated":"2022-01-06T06:53:25Z","author":[{"first_name":"Adil","last_name":"El Mesaoudi-Paul","full_name":"El Mesaoudi-Paul, Adil"},{"last_name":"Bengs","full_name":"Bengs, Viktor","id":"76599","first_name":"Viktor"},{"first_name":"Eyke","last_name":"Hüllermeier","id":"48129","full_name":"Hüllermeier, Eyke"}],"date_created":"2020-08-17T11:49:40Z","title":"Online Preselection with Context Information under the Plackett-Luce  Model"},{"type":"conference","publication":"ACML 2020","status":"public","abstract":[{"text":"Algorithm selection (AS) deals with the automatic selection of an algorithm\r\nfrom a fixed set of candidate algorithms most suitable for a specific instance\r\nof an algorithmic problem class, where \"suitability\" often refers to an\r\nalgorithm's runtime. Due to possibly extremely long runtimes of candidate\r\nalgorithms, training data for algorithm selection models is usually generated\r\nunder time constraints in the sense that not all algorithms are run to\r\ncompletion on all instances. Thus, training data usually comprises censored\r\ninformation, as the true runtime of algorithms timed out remains unknown.\r\nHowever, many standard AS approaches are not able to handle such information in\r\na proper way. On the other side, survival analysis (SA) naturally supports\r\ncensored data and offers appropriate ways to use such data for learning\r\ndistributional models of algorithm runtime, as we demonstrate in this work. We\r\nleverage such models as a basis of a sophisticated decision-theoretic approach\r\nto algorithm selection, which we dub Run2Survive. Moreover, taking advantage of\r\na framework of this kind, we advocate a risk-averse approach to algorithm\r\nselection, in which the avoidance of a timeout is given high priority. In an\r\nextensive experimental study with the standard benchmark ASlib, our approach is\r\nshown to be highly competitive and in many cases even superior to\r\nstate-of-the-art AS approaches.","lang":"eng"}],"user_id":"5786","department":[{"_id":"34"},{"_id":"355"},{"_id":"26"}],"project":[{"_id":"1","name":"SFB 901"},{"_id":"3","name":"SFB 901 - Project Area B"},{"_id":"10","name":"SFB 901 - Subproject B2"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"18276","language":[{"iso":"eng"}],"citation":{"ama":"Tornede A, Wever MD, Werner S, Mohr F, Hüllermeier E. Run2Survive: A Decision-theoretic Approach to Algorithm Selection based on Survival Analysis. In: <i>ACML 2020</i>. ; 2020.","chicago":"Tornede, Alexander, Marcel Dominik Wever, Stefan Werner, Felix Mohr, and Eyke Hüllermeier. “Run2Survive: A Decision-Theoretic Approach to Algorithm Selection Based on Survival Analysis.” In <i>ACML 2020</i>, 2020.","ieee":"A. Tornede, M. D. Wever, S. Werner, F. Mohr, and E. Hüllermeier, “Run2Survive: A Decision-theoretic Approach to Algorithm Selection based on Survival Analysis,” presented at the 12th Asian Conference on Machine Learning, Bangkok, Thailand, 2020.","apa":"Tornede, A., Wever, M. D., Werner, S., Mohr, F., &#38; Hüllermeier, E. (2020). Run2Survive: A Decision-theoretic Approach to Algorithm Selection based on Survival Analysis. <i>ACML 2020</i>. 12th Asian Conference on Machine Learning, Bangkok, Thailand.","bibtex":"@inproceedings{Tornede_Wever_Werner_Mohr_Hüllermeier_2020, title={Run2Survive: A Decision-theoretic Approach to Algorithm Selection based on Survival Analysis}, booktitle={ACML 2020}, author={Tornede, Alexander and Wever, Marcel Dominik and Werner, Stefan and Mohr, Felix and Hüllermeier, Eyke}, year={2020} }","mla":"Tornede, Alexander, et al. “Run2Survive: A Decision-Theoretic Approach to Algorithm Selection Based on Survival Analysis.” <i>ACML 2020</i>, 2020.","short":"A. Tornede, M.D. Wever, S. Werner, F. Mohr, E. Hüllermeier, in: ACML 2020, 2020."},"year":"2020","date_created":"2020-08-25T12:09:28Z","author":[{"last_name":"Tornede","full_name":"Tornede, Alexander","id":"38209","first_name":"Alexander"},{"full_name":"Wever, Marcel Dominik","id":"33176","last_name":"Wever","orcid":" https://orcid.org/0000-0001-9782-6818","first_name":"Marcel Dominik"},{"first_name":"Stefan","full_name":"Werner, Stefan","last_name":"Werner"},{"first_name":"Felix","last_name":"Mohr","full_name":"Mohr, Felix"},{"last_name":"Hüllermeier","full_name":"Hüllermeier, Eyke","id":"48129","first_name":"Eyke"}],"date_updated":"2022-01-06T06:53:28Z","main_file_link":[{"url":"https://arxiv.org/pdf/2007.02816.pdf"}],"conference":{"start_date":"2020-11-18","name":"12th Asian Conference on Machine Learning","location":"Bangkok, Thailand","end_date":"2020-11-20"},"title":"Run2Survive: A Decision-theoretic Approach to Algorithm Selection based on Survival Analysis"},{"year":"2020","citation":{"bibtex":"@article{Joswig_Anders_Zhang_Rademacher_Keller_2020, title={Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin}, journal={bioRxiv}, author={Joswig, Jan-O. and Anders, Jennifer and Zhang, Hengxi and Rademacher, Christoph and Keller, Bettina G.}, year={2020} }","short":"J.-O. Joswig, J. Anders, H. Zhang, C. Rademacher, B.G. Keller, BioRxiv (2020).","mla":"Joswig, Jan-O., et al. “Molecular Mechanism of the PH-Dependent Calcium Affinity in Langerin.” <i>BioRxiv</i>, 2020.","apa":"Joswig, J.-O., Anders, J., Zhang, H., Rademacher, C., &#38; Keller, B. G. (2020). Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin. <i>BioRxiv</i>.","ama":"Joswig J-O, Anders J, Zhang H, Rademacher C, Keller BG. Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin. <i>bioRxiv</i>. 2020.","ieee":"J.-O. Joswig, J. Anders, H. Zhang, C. Rademacher, and B. G. Keller, “Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin,” <i>bioRxiv</i>. 2020.","chicago":"Joswig, Jan-O., Jennifer Anders, Hengxi Zhang, Christoph Rademacher, and Bettina G. Keller. “Molecular Mechanism of the PH-Dependent Calcium Affinity in Langerin.” <i>BioRxiv</i>, 2020."},"publication_status":"published","title":"Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin","date_updated":"2022-01-06T06:53:00Z","date_created":"2020-05-15T07:08:54Z","author":[{"full_name":"Joswig, Jan-O.","last_name":"Joswig","first_name":"Jan-O."},{"first_name":"Jennifer","full_name":"Anders, Jennifer","last_name":"Anders"},{"first_name":"Hengxi","full_name":"Zhang, Hengxi","last_name":"Zhang"},{"full_name":"Rademacher, Christoph","last_name":"Rademacher","first_name":"Christoph"},{"first_name":"Bettina G.","full_name":"Keller, Bettina G.","last_name":"Keller"}],"abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>The C-type lectin receptor langerin plays a vital role in the mammalian defense against invading pathogens. Its function hinges on the affinity to its co-factor Ca<jats:sup>2+</jats:sup> which in turn is regulated by the pH. We studied the structural consequences of pro-tonating the allosteric pH-sensor histidine H294 by molecular dynamics simulations (total simulation time: about 120 μs) and Markov models. We discovered a mechanism in which the signal that the pH has dropped is transferred to the Ca<jats:sup>2+</jats:sup>-binding site without transferring the initial proton. Instead, protonation of H294 unlocks a conformation in which a protonated lysine side-chain forms a hydrogen bond with a Ca<jats:sup>2+</jats:sup>-coordinating aspartic acid. This destabilizes Ca<jats:sup>2+</jats:sup> in the binding pocket, which we probed by steered molecular dynamics. After Ca<jats:sup>2+</jats:sup>-release, the proton is likely transferred to the aspartic acid and stabilized by a dyad with a nearby glutamic acid, triggering a conformational transition and thus preventing Ca<jats:sup>2+</jats:sup>-rebinding.</jats:p>","lang":"eng"}],"status":"public","type":"preprint","publication":"bioRxiv","keyword":["pc2-ressources"],"language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"16953","user_id":"61189"},{"year":"2020","citation":{"apa":"Chatwell, R. S., &#38; Vrabec, J. (2020). Bulk viscosity of liquid noble gases. <i>The Journal of Chemical Physics</i>. <a href=\"https://doi.org/10.1063/1.5142364\">https://doi.org/10.1063/1.5142364</a>","bibtex":"@article{Chatwell_Vrabec_2020, title={Bulk viscosity of liquid noble gases}, DOI={<a href=\"https://doi.org/10.1063/1.5142364\">10.1063/1.5142364</a>}, number={094503}, journal={The Journal of Chemical Physics}, author={Chatwell, René Spencer and Vrabec, Jadran}, year={2020} }","short":"R.S. Chatwell, J. Vrabec, The Journal of Chemical Physics (2020).","mla":"Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble Gases.” <i>The Journal of Chemical Physics</i>, 094503, 2020, doi:<a href=\"https://doi.org/10.1063/1.5142364\">10.1063/1.5142364</a>.","ama":"Chatwell RS, Vrabec J. Bulk viscosity of liquid noble gases. <i>The Journal of Chemical Physics</i>. 2020. doi:<a href=\"https://doi.org/10.1063/1.5142364\">10.1063/1.5142364</a>","ieee":"R. S. Chatwell and J. Vrabec, “Bulk viscosity of liquid noble gases,” <i>The Journal of Chemical Physics</i>, 2020.","chicago":"Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble Gases.” <i>The Journal of Chemical Physics</i>, 2020. <a href=\"https://doi.org/10.1063/1.5142364\">https://doi.org/10.1063/1.5142364</a>."},"publication_identifier":{"issn":["0021-9606","1089-7690"]},"publication_status":"published","title":"Bulk viscosity of liquid noble gases","doi":"10.1063/1.5142364","date_updated":"2022-01-06T06:53:00Z","author":[{"first_name":"René Spencer","last_name":"Chatwell","full_name":"Chatwell, René Spencer"},{"first_name":"Jadran","full_name":"Vrabec, Jadran","last_name":"Vrabec"}],"date_created":"2020-05-15T07:25:13Z","status":"public","publication":"The Journal of Chemical Physics","type":"journal_article","keyword":["pc2-ressources"],"article_number":"094503","language":[{"iso":"eng"}],"_id":"16956","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"user_id":"61189"},{"doi":"10.1016/j.chemgeo.2020.119497","title":"The role of clay surfaces in the heterogeneous nucleation of calcite: Molecular dynamics simulations of cluster formation and attachment","author":[{"last_name":"Fodor","full_name":"Fodor, Melinda A.","first_name":"Melinda A."},{"first_name":"Zoltán","full_name":"Ható, Zoltán","last_name":"Ható"},{"full_name":"Kristóf, Tamás","last_name":"Kristóf","first_name":"Tamás"},{"first_name":"Mihály","full_name":"Pósfai, Mihály","last_name":"Pósfai"}],"date_created":"2020-05-15T07:25:23Z","date_updated":"2022-01-06T06:53:00Z","citation":{"apa":"Fodor, M. A., Ható, Z., Kristóf, T., &#38; Pósfai, M. (2020). The role of clay surfaces in the heterogeneous nucleation of calcite: Molecular dynamics simulations of cluster formation and attachment. <i>Chemical Geology</i>. <a href=\"https://doi.org/10.1016/j.chemgeo.2020.119497\">https://doi.org/10.1016/j.chemgeo.2020.119497</a>","mla":"Fodor, Melinda A., et al. “The Role of Clay Surfaces in the Heterogeneous Nucleation of Calcite: Molecular Dynamics Simulations of Cluster Formation and Attachment.” <i>Chemical Geology</i>, 119497, 2020, doi:<a href=\"https://doi.org/10.1016/j.chemgeo.2020.119497\">10.1016/j.chemgeo.2020.119497</a>.","bibtex":"@article{Fodor_Ható_Kristóf_Pósfai_2020, title={The role of clay surfaces in the heterogeneous nucleation of calcite: Molecular dynamics simulations of cluster formation and attachment}, DOI={<a href=\"https://doi.org/10.1016/j.chemgeo.2020.119497\">10.1016/j.chemgeo.2020.119497</a>}, number={119497}, journal={Chemical Geology}, author={Fodor, Melinda A. and Ható, Zoltán and Kristóf, Tamás and Pósfai, Mihály}, year={2020} }","short":"M.A. Fodor, Z. Ható, T. Kristóf, M. Pósfai, Chemical Geology (2020).","ama":"Fodor MA, Ható Z, Kristóf T, Pósfai M. The role of clay surfaces in the heterogeneous nucleation of calcite: Molecular dynamics simulations of cluster formation and attachment. <i>Chemical Geology</i>. 2020. doi:<a href=\"https://doi.org/10.1016/j.chemgeo.2020.119497\">10.1016/j.chemgeo.2020.119497</a>","chicago":"Fodor, Melinda A., Zoltán Ható, Tamás Kristóf, and Mihály Pósfai. “The Role of Clay Surfaces in the Heterogeneous Nucleation of Calcite: Molecular Dynamics Simulations of Cluster Formation and Attachment.” <i>Chemical Geology</i>, 2020. <a href=\"https://doi.org/10.1016/j.chemgeo.2020.119497\">https://doi.org/10.1016/j.chemgeo.2020.119497</a>.","ieee":"M. A. Fodor, Z. Ható, T. Kristóf, and M. Pósfai, “The role of clay surfaces in the heterogeneous nucleation of calcite: Molecular dynamics simulations of cluster formation and attachment,” <i>Chemical Geology</i>, 2020."},"year":"2020","publication_identifier":{"issn":["0009-2541"]},"publication_status":"published","language":[{"iso":"eng"}],"keyword":["pc2-ressources"],"article_number":"119497","user_id":"61189","_id":"16957","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication":"Chemical Geology","type":"journal_article"},{"type":"journal_article","publication":"Proceedings of the National Academy of Sciences","abstract":[{"text":"<jats:p>The three-dimensional (3D) crystal structures of the GAF3 domain of cyanobacteriochrome Slr1393 (<jats:italic>Synechocystis</jats:italic> PCC6803) carrying a phycocyanobilin chromophore could be solved in both 15-<jats:italic>Z</jats:italic> dark-adapted state, Pr, λ<jats:sub>max</jats:sub> = 649 nm, and 15-<jats:italic>E</jats:italic> photoproduct, Pg, λ<jats:sub>max</jats:sub> = 536 nm (resolution, 1.6 and 1.86 Å, respectively). The structural data allowed identifying the large spectral shift of the Pr-to-Pg conversion as resulting from an out-of-plane rotation of the chromophore’s peripheral rings and an outward movement of a short helix formed from a formerly unstructured loop. In addition, a third structure (2.1-Å resolution) starting from the photoproduct crystals allowed identification of elements that regulate the absorption maxima. In this peculiar form, generated during X-ray exposition, protein and chromophore conformation still resemble the photoproduct state, except for the D-ring already in 15-<jats:italic>Z</jats:italic> configuration and tilted out of plane akin the dark state. Due to its formation from the photoproduct, it might be considered an early conformational change initiating the parental state-recovering photocycle. The high quality and the distinct features of the three forms allowed for applying quantum-chemical calculations in the framework of multiscale modeling to rationalize the absorption maxima changes. A systematic analysis of the PCB chromophore in the presence and absence of the protein environment showed that the direct electrostatic effect is negligible on the spectral tuning. However, the protein forces the outer pyrrole rings of the chromophore to deviate from coplanarity, which is identified as the dominating factor for the color regulation.</jats:p>","lang":"eng"}],"status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"15628","user_id":"40778","article_number":"201910208","language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["0027-8424","1091-6490"]},"year":"2020","citation":{"apa":"Xu, X., Port, A., Wiebeler, C., Zhao, K.-H., Schapiro, I., &#38; Gärtner, W. (2020). Structural Elements Regulating the Photochromicity in a Cyanobacteriochrome. <i>Proceedings of the National Academy of Sciences</i>. <a href=\"https://doi.org/10.1073/pnas.1910208117\">https://doi.org/10.1073/pnas.1910208117</a>","mla":"Xu, Xiuling, et al. “Structural Elements Regulating the Photochromicity in a Cyanobacteriochrome.” <i>Proceedings of the National Academy of Sciences</i>, 201910208, 2020, doi:<a href=\"https://doi.org/10.1073/pnas.1910208117\">10.1073/pnas.1910208117</a>.","short":"X. Xu, A. Port, C. Wiebeler, K.-H. Zhao, I. Schapiro, W. Gärtner, Proceedings of the National Academy of Sciences (2020).","bibtex":"@article{Xu_Port_Wiebeler_Zhao_Schapiro_Gärtner_2020, title={Structural Elements Regulating the Photochromicity in a Cyanobacteriochrome}, DOI={<a href=\"https://doi.org/10.1073/pnas.1910208117\">10.1073/pnas.1910208117</a>}, number={201910208}, journal={Proceedings of the National Academy of Sciences}, author={Xu, Xiuling and Port, Astrid and Wiebeler, Christian and Zhao, Kai-Hong and Schapiro, Igor and Gärtner, Wolfgang}, year={2020} }","ieee":"X. Xu, A. Port, C. Wiebeler, K.-H. Zhao, I. Schapiro, and W. Gärtner, “Structural Elements Regulating the Photochromicity in a Cyanobacteriochrome,” <i>Proceedings of the National Academy of Sciences</i>, 2020.","chicago":"Xu, Xiuling, Astrid Port, Christian Wiebeler, Kai-Hong Zhao, Igor Schapiro, and Wolfgang Gärtner. “Structural Elements Regulating the Photochromicity in a Cyanobacteriochrome.” <i>Proceedings of the National Academy of Sciences</i>, 2020. <a href=\"https://doi.org/10.1073/pnas.1910208117\">https://doi.org/10.1073/pnas.1910208117</a>.","ama":"Xu X, Port A, Wiebeler C, Zhao K-H, Schapiro I, Gärtner W. Structural Elements Regulating the Photochromicity in a Cyanobacteriochrome. <i>Proceedings of the National Academy of Sciences</i>. 2020. doi:<a href=\"https://doi.org/10.1073/pnas.1910208117\">10.1073/pnas.1910208117</a>"},"date_updated":"2022-01-06T06:52:30Z","author":[{"full_name":"Xu, Xiuling","last_name":"Xu","first_name":"Xiuling"},{"full_name":"Port, Astrid","last_name":"Port","first_name":"Astrid"},{"last_name":"Wiebeler","full_name":"Wiebeler, Christian","first_name":"Christian"},{"last_name":"Zhao","full_name":"Zhao, Kai-Hong","first_name":"Kai-Hong"},{"last_name":"Schapiro","full_name":"Schapiro, Igor","first_name":"Igor"},{"first_name":"Wolfgang","full_name":"Gärtner, Wolfgang","last_name":"Gärtner"}],"date_created":"2020-01-23T08:16:24Z","title":"Structural Elements Regulating the Photochromicity in a Cyanobacteriochrome","doi":"10.1073/pnas.1910208117"}]