[{"date_updated":"2023-05-16T20:46:08Z","author":[{"full_name":"Weiß, M.","first_name":"M.","last_name":"Weiß"},{"id":"100167","first_name":"Martin","last_name":"Brehm","full_name":"Brehm, Martin"}],"year":"2020","title":"Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence","status":"public","volume":"25 (24)","doi":"10.3390/molecules25245861","user_id":"100167","_id":"44999","language":[{"iso":"eng"}],"page":"5861","extern":"1","citation":{"short":"M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.","chicago":"Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” <i>Molecules</i> 25 (24) (2020): 5861. <a href=\"https://doi.org/10.3390/molecules25245861\">https://doi.org/10.3390/molecules25245861</a>.","ieee":"M. Weiß and M. Brehm, “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence,” <i>Molecules</i>, vol. 25 (24), p. 5861, 2020, doi: <a href=\"https://doi.org/10.3390/molecules25245861\">10.3390/molecules25245861</a>.","apa":"Weiß, M., &#38; Brehm, M. (2020). Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. <i>Molecules</i>, <i>25 (24)</i>, 5861. <a href=\"https://doi.org/10.3390/molecules25245861\">https://doi.org/10.3390/molecules25245861</a>","bibtex":"@article{Weiß_Brehm_2020, title={Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence}, volume={25 (24)}, DOI={<a href=\"https://doi.org/10.3390/molecules25245861\">10.3390/molecules25245861</a>}, journal={Molecules}, author={Weiß, M. and Brehm, Martin}, year={2020}, pages={5861} }","ama":"Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. <i>Molecules</i>. 2020;25 (24):5861. doi:<a href=\"https://doi.org/10.3390/molecules25245861\">10.3390/molecules25245861</a>","mla":"Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” <i>Molecules</i>, vol. 25 (24), 2020, p. 5861, doi:<a href=\"https://doi.org/10.3390/molecules25245861\">10.3390/molecules25245861</a>."},"publication":"Molecules","department":[{"_id":"803"}],"type":"journal_article","date_created":"2023-05-16T20:22:04Z"},{"volume":"152 (16)","doi":"10.1063/5.0005078","user_id":"100167","language":[{"iso":"eng"}],"_id":"44996","page":"164105","date_updated":"2023-05-16T20:44:41Z","author":[{"last_name":"Brehm","first_name":"Martin","full_name":"Brehm, Martin","id":"100167"},{"last_name":"Thomas","first_name":"M.","full_name":"Thomas, M."},{"last_name":"Gehrke","first_name":"S.","full_name":"Gehrke, S."},{"last_name":"Kirchner","first_name":"B.","full_name":"Kirchner, B."}],"year":"2020","status":"public","title":"TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation","department":[{"_id":"803"}],"type":"journal_article","date_created":"2023-05-16T20:22:03Z","extern":"1","citation":{"bibtex":"@article{Brehm_Thomas_Gehrke_Kirchner_2020, title={TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation}, volume={152 (16)}, DOI={<a href=\"https://doi.org/10.1063/5.0005078\">10.1063/5.0005078</a>}, journal={J. Chem. Phys.}, author={Brehm, Martin and Thomas, M. and Gehrke, S. and Kirchner, B.}, year={2020}, pages={164105} }","ama":"Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. <i>J Chem Phys</i>. 2020;152 (16):164105. doi:<a href=\"https://doi.org/10.1063/5.0005078\">10.1063/5.0005078</a>","mla":"Brehm, Martin, et al. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” <i>J. Chem. Phys.</i>, vol. 152 (16), 2020, p. 164105, doi:<a href=\"https://doi.org/10.1063/5.0005078\">10.1063/5.0005078</a>.","chicago":"Brehm, Martin, M. Thomas, S. Gehrke, and B. Kirchner. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” <i>J. Chem. Phys.</i> 152 (16) (2020): 164105. <a href=\"https://doi.org/10.1063/5.0005078\">https://doi.org/10.1063/5.0005078</a>.","short":"M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.","ieee":"M. Brehm, M. Thomas, S. Gehrke, and B. Kirchner, “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation,” <i>J. Chem. Phys.</i>, vol. 152 (16), p. 164105, 2020, doi: <a href=\"https://doi.org/10.1063/5.0005078\">10.1063/5.0005078</a>.","apa":"Brehm, M., Thomas, M., Gehrke, S., &#38; Kirchner, B. (2020). TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. <i>J. Chem. Phys.</i>, <i>152 (16)</i>, 164105. <a href=\"https://doi.org/10.1063/5.0005078\">https://doi.org/10.1063/5.0005078</a>"},"publication":"J. Chem. Phys."},{"_id":"24100","page":"095701","volume":31,"user_id":"43720","status":"public","citation":{"apa":"Engelkemeier, K., Lindner, J., Bürger, J., Vaupel, K., Hartmann, M., Tiemann, M., Hoyer, K.-P., &#38; Schaper, M. (2020). Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties. <i>Nanotechnology</i>, <i>31</i>, 095701. <a href=\"https://doi.org/10.1088/1361-6528/ab55bc\">https://doi.org/10.1088/1361-6528/ab55bc</a>","ieee":"K. Engelkemeier <i>et al.</i>, “Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties,” <i>Nanotechnology</i>, vol. 31, p. 095701, 2020, doi: <a href=\"https://doi.org/10.1088/1361-6528/ab55bc\">10.1088/1361-6528/ab55bc</a>.","chicago":"Engelkemeier, Katja, Jörg Lindner, Julius Bürger, Kathrin Vaupel, Marc Hartmann, Michael Tiemann, Kay-Peter Hoyer, and Mirko Schaper. “Nano-Architectural Complexity of Zinc Oxide Nanowall Hollow Microspheres and Their Structural Properties.” <i>Nanotechnology</i> 31 (2020): 095701. <a href=\"https://doi.org/10.1088/1361-6528/ab55bc\">https://doi.org/10.1088/1361-6528/ab55bc</a>.","short":"K. Engelkemeier, J. Lindner, J. Bürger, K. Vaupel, M. Hartmann, M. Tiemann, K.-P. Hoyer, M. Schaper, Nanotechnology 31 (2020) 095701.","mla":"Engelkemeier, Katja, et al. “Nano-Architectural Complexity of Zinc Oxide Nanowall Hollow Microspheres and Their Structural Properties.” <i>Nanotechnology</i>, vol. 31, 2020, p. 095701, doi:<a href=\"https://doi.org/10.1088/1361-6528/ab55bc\">10.1088/1361-6528/ab55bc</a>.","ama":"Engelkemeier K, Lindner J, Bürger J, et al. Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties. <i>Nanotechnology</i>. 2020;31:095701. doi:<a href=\"https://doi.org/10.1088/1361-6528/ab55bc\">10.1088/1361-6528/ab55bc</a>","bibtex":"@article{Engelkemeier_Lindner_Bürger_Vaupel_Hartmann_Tiemann_Hoyer_Schaper_2020, title={Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties}, volume={31}, DOI={<a href=\"https://doi.org/10.1088/1361-6528/ab55bc\">10.1088/1361-6528/ab55bc</a>}, journal={Nanotechnology}, author={Engelkemeier, Katja and Lindner, Jörg and Bürger, Julius and Vaupel, Kathrin and Hartmann, Marc and Tiemann, Michael and Hoyer, Kay-Peter and Schaper, Mirko}, year={2020}, pages={095701} }"},"quality_controlled":"1","language":[{"iso":"eng"}],"doi":"10.1088/1361-6528/ab55bc","publication_identifier":{"issn":["0957-4484","1361-6528"]},"author":[{"id":"21743","full_name":"Engelkemeier, Katja","first_name":"Katja","last_name":"Engelkemeier"},{"last_name":"Lindner","first_name":"Jörg","full_name":"Lindner, Jörg","id":"20797"},{"last_name":"Bürger","first_name":"Julius","full_name":"Bürger, Julius","id":"46952"},{"first_name":"Kathrin","last_name":"Vaupel","full_name":"Vaupel, Kathrin"},{"first_name":"Marc","last_name":"Hartmann","full_name":"Hartmann, Marc"},{"full_name":"Tiemann, Michael","last_name":"Tiemann","first_name":"Michael","orcid":"0000-0003-1711-2722","id":"23547"},{"id":"48411","last_name":"Hoyer","first_name":"Kay-Peter","full_name":"Hoyer, Kay-Peter"},{"full_name":"Schaper, Mirko","last_name":"Schaper","first_name":"Mirko","id":"43720"}],"year":"2020","title":"Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties","intvolume":"        31","article_type":"original","date_updated":"2023-06-01T14:29:58Z","publication_status":"published","date_created":"2021-09-10T06:49:55Z","department":[{"_id":"9"},{"_id":"158"},{"_id":"301"},{"_id":"286"},{"_id":"35"},{"_id":"307"},{"_id":"2"}],"type":"journal_article","publication":"Nanotechnology","abstract":[{"lang":"eng","text":"Zinc oxide (ZnO) hollow spheres with defined morphology and micro-/nanostructure are prepared by a hydrothermal synthesis approach. The materials possess fine-leaved structures at their particle surface (nanowall hollow micro spheres). Morphology control is achieved by citric acid used as an additive in variable relative quantities during the synthesis. The structure formation is studied by various time-dependent ex situ methods, such as scanning electron microscopy, x-ray diffraction, and Raman spectroscopy. The fine-leaved surface structure is characterized by high-resolution transmission electron microscopy techniques (HRTEM, STEM), using a high-angle annular dark field detector, as well as by differential phase contrast analysis. In-depth structural characterization of the nanowalls by drop-by-drop ex situ FE-SEM analysis provides insight into possible structure formation mechanisms. Further investigation addresses the thermal stability of the particle morphology and the enhancement of the surface-to-volume ratio by heat treatment (examined by N2 physisorption)."}]},{"doi":"10.1063/5.0007045","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1","url":"https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true"}],"article_number":"194103","intvolume":"       152","date_updated":"2023-08-02T14:56:21Z","publication_status":"published","author":[{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"full_name":"Iannuzzi, Marcella","first_name":"Marcella","last_name":"Iannuzzi"},{"last_name":"Ben","first_name":"Mauro Del","full_name":"Ben, Mauro Del"},{"full_name":"Rybkin, Vladimir V.","first_name":"Vladimir V.","last_name":"Rybkin"},{"full_name":"Seewald, Patrick","last_name":"Seewald","first_name":"Patrick"},{"last_name":"Stein","first_name":"Frederick","full_name":"Stein, Frederick"},{"full_name":"Laino, Teodoro","first_name":"Teodoro","last_name":"Laino"},{"first_name":"Rustam Z.","last_name":"Khaliullin","full_name":"Khaliullin, Rustam Z."},{"full_name":"Schütt, Ole","last_name":"Schütt","first_name":"Ole"},{"full_name":"Schiffmann, Florian","last_name":"Schiffmann","first_name":"Florian"},{"full_name":"Golze, Dorothea","first_name":"Dorothea","last_name":"Golze"},{"first_name":"Jan","last_name":"Wilhelm","full_name":"Wilhelm, Jan"},{"full_name":"Chulkov, Sergey","last_name":"Chulkov","first_name":"Sergey"},{"last_name":"Mohammad Hossein Bani-Hashemian","first_name":"Mohammad Hossein Bani-Hashemian","full_name":"Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian"},{"full_name":"Weber, Valéry","first_name":"Valéry","last_name":"Weber"},{"last_name":"Borstnik","first_name":"Urban","full_name":"Borstnik, Urban"},{"last_name":"Taillefumier","first_name":"Mathieu","full_name":"Taillefumier, Mathieu"},{"first_name":"Alice Shoshana","last_name":"Jakobovits","full_name":"Jakobovits, Alice Shoshana"},{"last_name":"Lazzaro","first_name":"Alfio","full_name":"Lazzaro, Alfio"},{"full_name":"Pabst, Hans","last_name":"Pabst","first_name":"Hans"},{"full_name":"Müller, Tiziano","last_name":"Müller","first_name":"Tiziano"},{"full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert","id":"75963"},{"full_name":"Guidon, Manuel","first_name":"Manuel","last_name":"Guidon"},{"last_name":"Andermatt","first_name":"Samuel","full_name":"Andermatt, Samuel"},{"first_name":"Nico","last_name":"Holmberg","full_name":"Holmberg, Nico"},{"full_name":"Schenter, Gregory K.","last_name":"Schenter","first_name":"Gregory K."},{"first_name":"Anna","last_name":"Hehn","full_name":"Hehn, Anna"},{"first_name":"Augustin","last_name":"Bussy","full_name":"Bussy, Augustin"},{"full_name":"Belleflamme, Fabian","last_name":"Belleflamme","first_name":"Fabian"},{"full_name":"Tabacchi, Gloria","first_name":"Gloria","last_name":"Tabacchi"},{"last_name":"Glöß","first_name":"Andreas","full_name":"Glöß, Andreas"},{"orcid":"0000-0002-5708-7632","first_name":"Michael","last_name":"Lass","full_name":"Lass, Michael","id":"24135"},{"first_name":"Iain","last_name":"Bethune","full_name":"Bethune, Iain"},{"full_name":"Mundy, Christopher J.","last_name":"Mundy","first_name":"Christopher J."},{"id":"16153","orcid":"0000-0001-5728-9982","first_name":"Christian","last_name":"Plessl","full_name":"Plessl, Christian"},{"first_name":"Matt","last_name":"Watkins","full_name":"Watkins, Matt"},{"first_name":"Joost","last_name":"VandeVondele","full_name":"VandeVondele, Joost"},{"last_name":"Krack","first_name":"Matthias","full_name":"Krack, Matthias"},{"full_name":"Hutter, Jürg","first_name":"Jürg","last_name":"Hutter"}],"title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","year":"2020","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"journal_article","date_created":"2020-03-10T15:12:31Z","file":[{"file_id":"17061","success":1,"content_type":"application/pdf","relation":"main_file","date_updated":"2020-05-25T15:21:56Z","file_name":"5.0007045.pdf","access_level":"closed","file_size":4887650,"date_created":"2020-05-25T15:21:56Z","creator":"lass"}],"abstract":[{"text":"CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.","lang":"eng"}],"issue":"19","publication":"The Journal of Chemical Physics","volume":152,"ddc":["540"],"user_id":"75963","_id":"16277","has_accepted_license":"1","status":"public","oa":"1","external_id":{"arxiv":["2003.03868"]},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746","_id":"32"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","citation":{"chicago":"Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i> 152, no. 19 (2020). <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>.","short":"T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).","ama":"Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>. 2020;152(19). doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>","bibtex":"@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }","apa":"Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>, <i>152</i>(19), Article 194103. <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>","mla":"Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, 194103, 2020, doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>.","ieee":"T. Kühne <i>et al.</i>, “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, Art. no. 194103, 2020, doi: <a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>."},"file_date_updated":"2020-05-25T15:21:56Z"},{"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"conference","date_created":"2020-04-28T14:44:21Z","abstract":[{"text":"Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance computing resources. To perform these quantum-mechanical DFT\r\ncalculations on complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional cubic scaling methods are required. In this work, we\r\ntake up the idea of the submatrix method and apply it to the DFT computations\r\nin the software package CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed, large, sparse matrices into computations on\r\nlocal, much smaller and nearly dense matrices. This allows us to exploit the\r\nfull floating-point performance of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality and performance of our implementation\r\nand show how it can be accelerated with GPUs and FPGAs.","lang":"eng"}],"publication":"Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","doi":"10.1109/SC41405.2020.00084","language":[{"iso":"eng"}],"main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9355245"}],"date_updated":"2023-08-02T14:55:59Z","author":[{"full_name":"Lass, Michael","first_name":"Michael","last_name":"Lass","orcid":"0000-0002-5708-7632","id":"24135"},{"id":"75963","full_name":"Schade, Robert","last_name":"Schade","first_name":"Robert","orcid":"0000-0002-6268-539"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"id":"16153","full_name":"Plessl, Christian","first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982"}],"year":"2020","title":"A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K","place":"Los Alamitos, CA, USA","external_id":{"arxiv":["2004.10811"]},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"32","grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","citation":{"mla":"Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, IEEE Computer Society, 2020, pp. 1127–40, doi:<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>.","bibtex":"@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }","ama":"Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>. IEEE Computer Society; 2020:1127-1140. doi:<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>","ieee":"M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, Atlanta, GA, US, 2020, pp. 1127–1140, doi: <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>.","apa":"Lass, M., Schade, R., Kühne, T., &#38; Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, 1127–1140. <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">https://doi.org/10.1109/SC41405.2020.00084</a>","short":"M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.","chicago":"Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">https://doi.org/10.1109/SC41405.2020.00084</a>."},"user_id":"75963","_id":"16898","publisher":"IEEE Computer Society","page":"1127-1140","conference":{"location":"Atlanta, GA, US","name":"SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)"},"status":"public"},{"user_id":"48467","publisher":"Research Square Platform LLC","_id":"40994","language":[{"iso":"eng"}],"date_updated":"2023-08-09T12:51:46Z","publication_status":"published","author":[{"id":"47241","full_name":"Bauer, Matthias","first_name":"Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076"},{"id":"40342","full_name":"Steube, Jakob","orcid":"0000-0003-3178-4429","last_name":"Steube","first_name":"Jakob"},{"last_name":"Päpcke","first_name":"Ayla","full_name":"Päpcke, Ayla"},{"last_name":"Bokareva","first_name":"Olga","full_name":"Bokareva, Olga"},{"first_name":"Thomas","last_name":"Reuter","full_name":"Reuter, Thomas"},{"full_name":"Demeshko, Serhiy","first_name":"Serhiy","last_name":"Demeshko"},{"first_name":"Roland","orcid":"0000-0003-2061-7289","last_name":"Schoch","full_name":"Schoch, Roland","id":"48467"},{"last_name":"Hohloch","first_name":"Stephan","full_name":"Hohloch, Stephan"},{"full_name":"Meyer, Franc","last_name":"Meyer","first_name":"Franc"},{"first_name":"Katja","last_name":"Heinze","full_name":"Heinze, Katja"},{"first_name":"Oliver","last_name":"Kühn","full_name":"Kühn, Oliver"},{"last_name":"Lochbrunner","first_name":"Stefan","full_name":"Lochbrunner, Stefan"}],"status":"public","title":"Janus-type dual emission of a Cyclometalated Iron(III) complex","year":"2020","department":[{"_id":"35"},{"_id":"306"}],"type":"preprint","date_created":"2023-01-30T16:45:05Z","abstract":[{"lang":"eng","text":"Photoactive compounds are essential for photocatalytic and luminescent applications, such as photoredox catalysis or light emitting diodes. However, the substitution of noble metals, which are almost exclusively used, by base metals remains a major challenge on the way to a more sustainable world.1 Iron is a dream candidate for this ambitious aim.2 But compared to noble metal complexes that show long-lived metal-to-ligand charge-transfer (MLCT) states, realization of emissive and photoactive iron complexes is demanding, due to the fast deactivation of charge transfer states into non-emissive inactive states. No MLCT emission has been observed for monometallic iron complexes before. Consequently, dual emission could also not yet be realized with iron complexes, as it is a very rare property even of noble metal compounds. Here we report the Fe<jats:sup>III</jats:sup> complex [Fe(ImP)<jats:sub>2</jats:sub>][PF<jats:sub>6</jats:sub>] (HImP = 1,1’-(1,3-phenylene)bis(3-methyl-1-imidazol-2-ylidene)), showing Janus-type dual emission by combining LMCT (ligand-to-metal charge transfer) with MLCT luminescence. The respective excited states are characterized by a record lifetime of τ<jats:sub>MLCT</jats:sub> = 4.2 ns, and a moderate τ<jats:sub>LMCT</jats:sub> = 0.2 ns. Only two emissive Fe<jats:sup>III</jats:sup> compounds are known so far and they show LMCT luminescence only.3,4 The unique properties of the presented complex are caused by the specific ligand design combining four N-heterocyclic carbenes with two cyclometalating groups, using the σ-donor strength of six carbon atoms and the acceptor capabilities of the central phenyl rings. Spectroscopically, doublet manifolds could be identified in the deactivation process, while (TD)DFT analysis revealed the presence of quartets as well. With three key advancements of realizing the first iron complex showing dual luminescence, a MLCT luminescence and a world record MLCT lifetime, the results constitute a basis for future application of iron complexes as white light emitters and new photocatalytic reactions making use of the Janus-type properties of the developed complex."}],"citation":{"chicago":"Bauer, Matthias, Jakob Steube, Ayla Päpcke, Olga Bokareva, Thomas Reuter, Serhiy Demeshko, Roland Schoch, et al. “Janus-Type Dual Emission of a Cyclometalated Iron(III) Complex.” Research Square Platform LLC, 2020.","ama":"Bauer M, Steube J, Päpcke A, et al. Janus-type dual emission of a Cyclometalated Iron(III) complex. Published online 2020.","short":"M. Bauer, J. Steube, A. Päpcke, O. Bokareva, T. Reuter, S. Demeshko, R. Schoch, S. Hohloch, F. Meyer, K. Heinze, O. Kühn, S. Lochbrunner, (2020).","bibtex":"@article{Bauer_Steube_Päpcke_Bokareva_Reuter_Demeshko_Schoch_Hohloch_Meyer_Heinze_et al._2020, title={Janus-type dual emission of a Cyclometalated Iron(III) complex}, publisher={Research Square Platform LLC}, author={Bauer, Matthias and Steube, Jakob and Päpcke, Ayla and Bokareva, Olga and Reuter, Thomas and Demeshko, Serhiy and Schoch, Roland and Hohloch, Stephan and Meyer, Franc and Heinze, Katja and et al.}, year={2020} }","mla":"Bauer, Matthias, et al. <i>Janus-Type Dual Emission of a Cyclometalated Iron(III) Complex</i>. Research Square Platform LLC, 2020.","apa":"Bauer, M., Steube, J., Päpcke, A., Bokareva, O., Reuter, T., Demeshko, S., Schoch, R., Hohloch, S., Meyer, F., Heinze, K., Kühn, O., &#38; Lochbrunner, S. (2020). <i>Janus-type dual emission of a Cyclometalated Iron(III) complex</i>. Research Square Platform LLC.","ieee":"M. Bauer <i>et al.</i>, “Janus-type dual emission of a Cyclometalated Iron(III) complex.” Research Square Platform LLC, 2020."}},{"publisher":"MDPI","_id":"12878","volume":8,"user_id":"15278","status":"public","external_id":{"arxiv":["1907.08497"]},"oa":"1","citation":{"mla":"Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” <i>Computation</i>, vol. 8, no. 2, 39, MDPI, 2020, doi:<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>.","ama":"Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. <i>Computation</i>. 2020;8(2). doi:<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>","bibtex":"@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }","apa":"Rengaraj, V., Lass, M., Plessl, C., &#38; Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. <i>Computation</i>, <i>8</i>(2), Article 39. <a href=\"https://doi.org/10.3390/computation8020039\">https://doi.org/10.3390/computation8020039</a>","ieee":"V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” <i>Computation</i>, vol. 8, no. 2, Art. no. 39, 2020, doi: <a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>.","short":"V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).","chicago":"Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” <i>Computation</i> 8, no. 2 (2020). <a href=\"https://doi.org/10.3390/computation8020039\">https://doi.org/10.3390/computation8020039</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"32","grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing"}],"quality_controlled":"1","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1","url":"https://www.mdpi.com/2079-3197/8/2/39/pdf"}],"article_number":"39","doi":"10.3390/computation8020039","author":[{"first_name":"Varadarajan","last_name":"Rengaraj","full_name":"Rengaraj, Varadarajan"},{"id":"24135","full_name":"Lass, Michael","first_name":"Michael","last_name":"Lass","orcid":"0000-0002-5708-7632"},{"full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian","id":"16153"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"}],"title":"Accurate Sampling with Noisy Forces from Approximate Computing","year":"2020","intvolume":"         8","date_updated":"2023-09-26T11:43:52Z","date_created":"2019-07-23T12:03:07Z","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"journal_article","publication":"Computation","issue":"2","abstract":[{"text":"In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation.","lang":"eng"}]},{"_id":"62101","publisher":"Wiley","page":"2782-2785","volume":132,"user_id":"89271","status":"public","citation":{"mla":"Longwitz, Lars, and Thomas Werner. “Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis.” <i>Angewandte Chemie</i>, vol. 132, no. 7, Wiley, 2020, pp. 2782–85, doi:<a href=\"https://doi.org/10.1002/ange.201912991\">10.1002/ange.201912991</a>.","bibtex":"@article{Longwitz_Werner_2020, title={Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis}, volume={132}, DOI={<a href=\"https://doi.org/10.1002/ange.201912991\">10.1002/ange.201912991</a>}, number={7}, journal={Angewandte Chemie}, publisher={Wiley}, author={Longwitz, Lars and Werner, Thomas}, year={2020}, pages={2782–2785} }","ama":"Longwitz L, Werner T. Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis. <i>Angewandte Chemie</i>. 2020;132(7):2782-2785. doi:<a href=\"https://doi.org/10.1002/ange.201912991\">10.1002/ange.201912991</a>","ieee":"L. Longwitz and T. Werner, “Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis,” <i>Angewandte Chemie</i>, vol. 132, no. 7, pp. 2782–2785, 2020, doi: <a href=\"https://doi.org/10.1002/ange.201912991\">10.1002/ange.201912991</a>.","apa":"Longwitz, L., &#38; Werner, T. (2020). Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis. <i>Angewandte Chemie</i>, <i>132</i>(7), 2782–2785. <a href=\"https://doi.org/10.1002/ange.201912991\">https://doi.org/10.1002/ange.201912991</a>","short":"L. Longwitz, T. Werner, Angewandte Chemie 132 (2020) 2782–2785.","chicago":"Longwitz, Lars, and Thomas Werner. “Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis.” <i>Angewandte Chemie</i> 132, no. 7 (2020): 2782–85. <a href=\"https://doi.org/10.1002/ange.201912991\">https://doi.org/10.1002/ange.201912991</a>."},"language":[{"iso":"eng"}],"doi":"10.1002/ange.201912991","publication_identifier":{"issn":["0044-8249","1521-3757"]},"author":[{"full_name":"Longwitz, Lars","last_name":"Longwitz","first_name":"Lars"},{"full_name":"Werner, Thomas","orcid":"0000-0001-9025-3244","last_name":"Werner","first_name":"Thomas","id":"89271"}],"year":"2020","title":"Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis","intvolume":"       132","date_updated":"2025-11-10T08:11:23Z","publication_status":"published","date_created":"2025-11-05T15:39:06Z","department":[{"_id":"35"},{"_id":"2"}],"type":"journal_article","keyword":["T2","T4"],"publication":"Angewandte Chemie","issue":"7","abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>The carbon–carbon double bond of unsaturated carbonyl compounds was readily reduced by using a phosphetane oxide catalyst in the presence of a simple organosilane as the terminal reductant and water as the hydrogen source. Quantitative hydrogenation was observed when 1.0 mol % of a methyl‐substituted phosphetane oxide was employed as the catalyst. The procedure is highly selective towards activated double bonds, tolerating a variety of functional groups that are usually prone to reduction. In total, 25 alkenes and two alkynes were hydrogenated to the corresponding alkanes in excellent yields of up to 99 %. Notably, less active poly(methylhydrosiloxane) could also be utilized as the terminal reductant. Mechanistic investigations revealed the phosphane as the catalyst resting state and a protonation/deprotonation sequence as the crucial step in the catalytic cycle.</jats:p>","lang":"eng"}]},{"_id":"62147","publication_date":"2022-01-06","user_id":"89271","year":"2020","status":"public","title":"Novel processes for preparing cis-cedrandiol","author":[{"full_name":"Werner, Thomas","last_name":"Werner","first_name":"Thomas","orcid":"0000-0001-9025-3244","id":"89271"},{"full_name":"Stefanow, V.","first_name":"V.","last_name":"Stefanow"},{"first_name":"A.","last_name":"Grandane","full_name":"Grandane, A."},{"first_name":"J.","last_name":"Panten","full_name":"Panten, J."},{"full_name":"Eh, M.","last_name":"Eh","first_name":"M."}],"date_updated":"2025-11-10T08:10:00Z","ipn":"WO2022/002380 A1","date_created":"2025-11-10T08:09:42Z","type":"patent","keyword":["T4"],"department":[{"_id":"35"},{"_id":"2"}],"citation":{"mla":"Werner, Thomas, et al. <i>Novel Processes for Preparing Cis-Cedrandiol</i>. 2020.","bibtex":"@article{Werner_Stefanow_Grandane_Panten_Eh_2020, title={Novel processes for preparing cis-cedrandiol}, author={Werner, Thomas and Stefanow, V. and Grandane, A. and Panten, J. and Eh, M.}, year={2020} }","ama":"Werner T, Stefanow V, Grandane A, Panten J, Eh M. Novel processes for preparing cis-cedrandiol. Published online 2020.","ieee":"T. Werner, V. Stefanow, A. Grandane, J. Panten, and M. Eh, “Novel processes for preparing cis-cedrandiol.” 2020.","apa":"Werner, T., Stefanow, V., Grandane, A., Panten, J., &#38; Eh, M. (2020). <i>Novel processes for preparing cis-cedrandiol</i>.","chicago":"Werner, Thomas, V. Stefanow, A. Grandane, J. Panten, and M. Eh. “Novel Processes for Preparing Cis-Cedrandiol,” 2020.","short":"T. Werner, V. Stefanow, A. Grandane, J. Panten, M. Eh, (2020)."},"ipc":"-"},{"language":[{"iso":"eng"}],"doi":"10.1002/nadc.20204095515","publication_identifier":{"issn":["1439-9598","1868-0054"]},"author":[{"last_name":"Andexer","first_name":"Jennifer N.","full_name":"Andexer, Jennifer N."},{"first_name":"Uwe","last_name":"Beifuss","full_name":"Beifuss, Uwe"},{"last_name":"Beuerle","first_name":"Florian","full_name":"Beuerle, Florian"},{"full_name":"Brasholz, Malte","first_name":"Malte","last_name":"Brasholz"},{"full_name":"Breinbauer, Rolf","last_name":"Breinbauer","first_name":"Rolf"},{"last_name":"Ernst","first_name":"Martin","full_name":"Ernst, Martin"},{"first_name":"Julian","last_name":"Greb","full_name":"Greb, Julian"},{"full_name":"Gulder, Tobias","last_name":"Gulder","first_name":"Tobias"},{"first_name":"Wolfgang","last_name":"Hüttel","full_name":"Hüttel, Wolfgang"},{"first_name":"Stephanie","last_name":"Kath‐Schorr","full_name":"Kath‐Schorr, Stephanie"},{"full_name":"Kordes, Markus","last_name":"Kordes","first_name":"Markus"},{"last_name":"Lehmann","first_name":"Matthias","full_name":"Lehmann, Matthias"},{"full_name":"Lindel, Thomas","first_name":"Thomas","last_name":"Lindel"},{"full_name":"Luy, Burkhard","first_name":"Burkhard","last_name":"Luy"},{"first_name":"Christian","last_name":"Mück‐Lichtenfeld","full_name":"Mück‐Lichtenfeld, Christian"},{"full_name":"Muhle, Claudia","first_name":"Claudia","last_name":"Muhle"},{"full_name":"Narine, Arun","first_name":"Arun","last_name":"Narine"},{"full_name":"Niemeyer, Jörg","first_name":"Jörg","last_name":"Niemeyer"},{"first_name":"Jan","last_name":"Paradies","orcid":"0000-0002-3698-668X","full_name":"Paradies, Jan","id":"53339"},{"last_name":"Pfau","first_name":"Roland","full_name":"Pfau, Roland"},{"full_name":"Pietruszka, Jörg","last_name":"Pietruszka","first_name":"Jörg"},{"last_name":"Schaschke","first_name":"Norbert","full_name":"Schaschke, Norbert"},{"full_name":"Senge, Mathias","first_name":"Mathias","last_name":"Senge"},{"last_name":"Straub","first_name":"Bernd F.","full_name":"Straub, Bernd F."},{"id":"89271","full_name":"Werner, Thomas","last_name":"Werner","orcid":"0000-0001-9025-3244","first_name":"Thomas"},{"first_name":"Daniel B.","last_name":"Werz","full_name":"Werz, Daniel B."},{"last_name":"Winter","first_name":"Christian","full_name":"Winter, Christian"}],"title":"Organische Chemie","year":"2020","intvolume":"        68","publication_status":"published","date_updated":"2025-11-10T08:13:43Z","date_created":"2023-01-22T20:40:48Z","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"},{"_id":"389"}],"keyword":["General Chemical Engineering","General Chemistry"],"type":"journal_article","issue":"3","publication":"Nachrichten aus der Chemie","extern":"1","_id":"37956","publisher":"Wiley","page":"42-72","volume":68,"user_id":"89271","status":"public","citation":{"ama":"Andexer JN, Beifuss U, Beuerle F, et al. Organische Chemie. <i>Nachrichten aus der Chemie</i>. 2020;68(3):42-72. doi:<a href=\"https://doi.org/10.1002/nadc.20204095515\">10.1002/nadc.20204095515</a>","bibtex":"@article{Andexer_Beifuss_Beuerle_Brasholz_Breinbauer_Ernst_Greb_Gulder_Hüttel_Kath‐Schorr_et al._2020, title={Organische Chemie}, volume={68}, DOI={<a href=\"https://doi.org/10.1002/nadc.20204095515\">10.1002/nadc.20204095515</a>}, number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Andexer, Jennifer N. and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ernst, Martin and Greb, Julian and Gulder, Tobias and Hüttel, Wolfgang and Kath‐Schorr, Stephanie and et al.}, year={2020}, pages={42–72} }","mla":"Andexer, Jennifer N., et al. “Organische Chemie.” <i>Nachrichten Aus Der Chemie</i>, vol. 68, no. 3, Wiley, 2020, pp. 42–72, doi:<a href=\"https://doi.org/10.1002/nadc.20204095515\">10.1002/nadc.20204095515</a>.","chicago":"Andexer, Jennifer N., Uwe Beifuss, Florian Beuerle, Malte Brasholz, Rolf Breinbauer, Martin Ernst, Julian Greb, et al. “Organische Chemie.” <i>Nachrichten Aus Der Chemie</i> 68, no. 3 (2020): 42–72. <a href=\"https://doi.org/10.1002/nadc.20204095515\">https://doi.org/10.1002/nadc.20204095515</a>.","short":"J.N. Andexer, U. Beifuss, F. Beuerle, M. Brasholz, R. Breinbauer, M. Ernst, J. Greb, T. Gulder, W. Hüttel, S. Kath‐Schorr, M. Kordes, M. Lehmann, T. Lindel, B. Luy, C. Mück‐Lichtenfeld, C. Muhle, A. Narine, J. Niemeyer, J. Paradies, R. Pfau, J. Pietruszka, N. Schaschke, M. Senge, B.F. Straub, T. Werner, D.B. Werz, C. Winter, Nachrichten Aus Der Chemie 68 (2020) 42–72.","apa":"Andexer, J. N., Beifuss, U., Beuerle, F., Brasholz, M., Breinbauer, R., Ernst, M., Greb, J., Gulder, T., Hüttel, W., Kath‐Schorr, S., Kordes, M., Lehmann, M., Lindel, T., Luy, B., Mück‐Lichtenfeld, C., Muhle, C., Narine, A., Niemeyer, J., Paradies, J., … Winter, C. (2020). Organische Chemie. <i>Nachrichten Aus Der Chemie</i>, <i>68</i>(3), 42–72. <a href=\"https://doi.org/10.1002/nadc.20204095515\">https://doi.org/10.1002/nadc.20204095515</a>","ieee":"J. N. Andexer <i>et al.</i>, “Organische Chemie,” <i>Nachrichten aus der Chemie</i>, vol. 68, no. 3, pp. 42–72, 2020, doi: <a href=\"https://doi.org/10.1002/nadc.20204095515\">10.1002/nadc.20204095515</a>."}},{"publication":"Angewandte Chemie International Edition","issue":"7","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title><jats:p>The carbon–carbon double bond of unsaturated carbonyl compounds was readily reduced by using a phosphetane oxide catalyst in the presence of a simple organosilane as the terminal reductant and water as the hydrogen source. Quantitative hydrogenation was observed when 1.0 mol % of a methyl‐substituted phosphetane oxide was employed as the catalyst. The procedure is highly selective towards activated double bonds, tolerating a variety of functional groups that are usually prone to reduction. In total, 25 alkenes and two alkynes were hydrogenated to the corresponding alkanes in excellent yields of up to 99 %. Notably, less active poly(methylhydrosiloxane) could also be utilized as the terminal reductant. Mechanistic investigations revealed the phosphane as the catalyst resting state and a protonation/deprotonation sequence as the crucial step in the catalytic cycle.</jats:p>"}],"date_created":"2025-11-05T15:39:56Z","department":[{"_id":"35"},{"_id":"2"}],"keyword":["T2","T4","CSSD"],"type":"journal_article","author":[{"full_name":"Longwitz, Lars","last_name":"Longwitz","first_name":"Lars"},{"full_name":"Werner, Thomas","first_name":"Thomas","last_name":"Werner","orcid":"0000-0001-9025-3244","id":"89271"}],"publication_identifier":{"issn":["1433-7851","1521-3773"]},"title":"Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis","year":"2020","intvolume":"        59","publication_status":"published","date_updated":"2025-11-10T08:49:52Z","language":[{"iso":"eng"}],"doi":"10.1002/anie.201912991","citation":{"ieee":"L. Longwitz and T. Werner, “Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis,” <i>Angewandte Chemie International Edition</i>, vol. 59, no. 7, pp. 2760–2763, 2020, doi: <a href=\"https://doi.org/10.1002/anie.201912991\">10.1002/anie.201912991</a>.","apa":"Longwitz, L., &#38; Werner, T. (2020). Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis. <i>Angewandte Chemie International Edition</i>, <i>59</i>(7), 2760–2763. <a href=\"https://doi.org/10.1002/anie.201912991\">https://doi.org/10.1002/anie.201912991</a>","chicago":"Longwitz, Lars, and Thomas Werner. “Reduction of Activated Alkenes by P<sup>III</sup>/P<sup>V</sup> Redox Cycling Catalysis.” <i>Angewandte Chemie International Edition</i> 59, no. 7 (2020): 2760–63. <a href=\"https://doi.org/10.1002/anie.201912991\">https://doi.org/10.1002/anie.201912991</a>.","short":"L. Longwitz, T. 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Selbstbau eines digitalen Low-Cost-Fotometers für den Chemieunterricht. <i>CHEMKON</i>. 2020;27(4):193-198. doi:<a href=\"https://doi.org/10.1002/ckon.201900026\">10.1002/ckon.201900026</a>","bibtex":"@article{Witte_Hanemann_Sommerfeld_Temmen_Fechner_2020, title={Selbstbau eines digitalen Low-Cost-Fotometers für den Chemieunterricht}, volume={27}, DOI={<a href=\"https://doi.org/10.1002/ckon.201900026\">10.1002/ckon.201900026</a>}, number={4}, journal={CHEMKON}, author={Witte, Thomas and Hanemann, Stefan and Sommerfeld, Herbert and Temmen, Katrin and Fechner, Sabine}, year={2020}, pages={193–198} }","apa":"Witte, T., Hanemann, S., Sommerfeld, H., Temmen, K., &#38; Fechner, S. (2020). Selbstbau eines digitalen Low-Cost-Fotometers für den Chemieunterricht. <i>CHEMKON</i>, <i>27</i>(4), 193–198. <a href=\"https://doi.org/10.1002/ckon.201900026\">https://doi.org/10.1002/ckon.201900026</a>","ieee":"T. Witte, S. Hanemann, H. Sommerfeld, K. Temmen, and S. Fechner, “Selbstbau eines digitalen Low-Cost-Fotometers für den Chemieunterricht,” <i>CHEMKON</i>, vol. 27, no. 4, pp. 193–198, 2020, doi: <a href=\"https://doi.org/10.1002/ckon.201900026\">10.1002/ckon.201900026</a>.","chicago":"Witte, Thomas, Stefan Hanemann, Herbert Sommerfeld, Katrin Temmen, and Sabine Fechner. “Selbstbau eines digitalen Low-Cost-Fotometers für den Chemieunterricht.” <i>CHEMKON</i> 27, no. 4 (2020): 193–98. <a href=\"https://doi.org/10.1002/ckon.201900026\">https://doi.org/10.1002/ckon.201900026</a>.","short":"T. Witte, S. Hanemann, H. Sommerfeld, K. Temmen, S. 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Hard X-ray-based techniques for structural investigations of CO2 methanation catalysts prepared by MOF decomposition. <i>Nanoscale</i>, <i>12</i>(29), 15800–15813. <a href=\"https://doi.org/10.1039/d0nr01750g\">https://doi.org/10.1039/d0nr01750g</a>"},"volume":12,"user_id":"48467","_id":"41025","publisher":"Royal Society of Chemistry (RSC)","page":"15800-15813","status":"public"},{"_id":"64896","publisher":"Wiley","page":"42-72","volume":68,"user_id":"53339","status":"public","citation":{"chicago":"Andexer, Jennifer N., Uwe Beifuss, Florian Beuerle, Malte Brasholz, Rolf Breinbauer, Martin Ernst, Julian Greb, et al. “Organische Chemie.” <i>Nachrichten Aus Der Chemie</i> 68, no. 3 (2020): 42–72. <a href=\"https://doi.org/10.1002/nadc.20204095515\">https://doi.org/10.1002/nadc.20204095515</a>.","short":"J.N. Andexer, U. Beifuss, F. Beuerle, M. Brasholz, R. Breinbauer, M. Ernst, J. Greb, T. Gulder, W. Hüttel, S. Kath‐Schorr, M. Kordes, M. Lehmann, T. Lindel, B. Luy, C. 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Organische Chemie. <i>Nachrichten Aus Der Chemie</i>, <i>68</i>(3), 42–72. <a href=\"https://doi.org/10.1002/nadc.20204095515\">https://doi.org/10.1002/nadc.20204095515</a>","bibtex":"@article{Andexer_Beifuss_Beuerle_Brasholz_Breinbauer_Ernst_Greb_Gulder_Hüttel_Kath‐Schorr_et al._2020, title={Organische Chemie}, volume={68}, DOI={<a href=\"https://doi.org/10.1002/nadc.20204095515\">10.1002/nadc.20204095515</a>}, number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Andexer, Jennifer N. and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ernst, Martin and Greb, Julian and Gulder, Tobias and Hüttel, Wolfgang and Kath‐Schorr, Stephanie and et al.}, year={2020}, pages={42–72} }","ama":"Andexer JN, Beifuss U, Beuerle F, et al. 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