[{"article_number":"282","issue":"7","intvolume":" 11","_id":"46548","type":"journal_article","year":"2023","citation":{"chicago":"Hirschhausen, Tanja, Lorena Fritsch, Franziska Lux, Jakob Steube, Roland Schoch, Adam Neuba, Hans Egold, and Matthias Bauer. “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands.” Inorganics 11, no. 7 (2023). https://doi.org/10.3390/inorganics11070282.","apa":"Hirschhausen, T., Fritsch, L., Lux, F., Steube, J., Schoch, R., Neuba, A., Egold, H., & Bauer, M. (2023). Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands. Inorganics, 11(7), Article 282. https://doi.org/10.3390/inorganics11070282","ama":"Hirschhausen T, Fritsch L, Lux F, et al. Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands. Inorganics. 2023;11(7). doi:10.3390/inorganics11070282","bibtex":"@article{Hirschhausen_Fritsch_Lux_Steube_Schoch_Neuba_Egold_Bauer_2023, title={Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands}, volume={11}, DOI={10.3390/inorganics11070282}, number={7282}, journal={Inorganics}, publisher={MDPI AG}, author={Hirschhausen, Tanja and Fritsch, Lorena and Lux, Franziska and Steube, Jakob and Schoch, Roland and Neuba, Adam and Egold, Hans and Bauer, Matthias}, year={2023} }","mla":"Hirschhausen, Tanja, et al. “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands.” Inorganics, vol. 11, no. 7, 282, MDPI AG, 2023, doi:10.3390/inorganics11070282.","short":"T. Hirschhausen, L. Fritsch, F. Lux, J. Steube, R. Schoch, A. Neuba, H. Egold, M. Bauer, Inorganics 11 (2023).","ieee":"T. Hirschhausen et al., “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands,” Inorganics, vol. 11, no. 7, Art. no. 282, 2023, doi: 10.3390/inorganics11070282."},"user_id":"44418","abstract":[{"lang":"eng","text":"The use of iron as a replacement for noble metals in photochemical and photophysical applications is challenging due to the typically fast deactivation of short-lived catalytically active states. Recent success of a cyclometalated iron(III) complex utilizing a bis-tridentate ligand motif inspired the use of phenyl-1H-pyrazole as a bidentate ligand. Five complexes using the tris(1-phenylpyrazolato-N,C2)iron(III) complex scaffold are presented. In addition to the parent complex, four derivatives with functionalization in the meta-position of the phenyl ring are thoroughly investigated by single crystal diffractometry, UV-Vis-spectroscopy, and cyclic voltammetry. Advanced X-ray spectroscopy in the form of X-ray absorption and emission spectroscopy allows unique insights into the electronic structure as well as DFT calculations. The ligand design leads to overlapping MLCT and LMCT absorption bands, and emissive behavior is suppressed by low-lying MC states."}],"volume":11,"date_created":"2023-08-16T14:44:37Z","status":"public","publication":"Inorganics","keyword":["Inorganic Chemistry","Computing Resources Provided by the Paderborn Center for Parallel Computing","pc2-ressources"],"publisher":"MDPI AG","author":[{"first_name":"Tanja","full_name":"Hirschhausen, Tanja","last_name":"Hirschhausen"},{"last_name":"Fritsch","id":"44418","first_name":"Lorena","full_name":"Fritsch, Lorena"},{"first_name":"Franziska","full_name":"Lux, Franziska","last_name":"Lux"},{"id":"40342","last_name":"Steube","orcid":"0000-0003-3178-4429","full_name":"Steube, Jakob","first_name":"Jakob"},{"last_name":"Schoch","id":"48467","first_name":"Roland","orcid":"0000-0003-2061-7289","full_name":"Schoch, Roland"},{"last_name":"Neuba","full_name":"Neuba, Adam","first_name":"Adam"},{"first_name":"Hans","full_name":"Egold, Hans","last_name":"Egold","id":"101"},{"id":"47241","last_name":"Bauer","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias"}],"doi":"10.3390/inorganics11070282","date_updated":"2024-03-07T09:36:34Z","language":[{"iso":"eng"}],"title":"Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands","publication_status":"published","publication_identifier":{"issn":["2304-6740"]}},{"user_id":"44418","author":[{"first_name":"Andrea","full_name":"Rogolino, Andrea","last_name":"Rogolino"},{"full_name":"Filho, José B. G.","first_name":"José B. G.","last_name":"Filho"},{"first_name":"Lorena","full_name":"Fritsch, Lorena","last_name":"Fritsch","id":"44418"},{"first_name":"José D.","full_name":"Ardisson, José D.","last_name":"Ardisson"},{"first_name":"Marcos A. R.","full_name":"da Silva, Marcos A. R.","last_name":"da Silva"},{"full_name":"Atta Diab, Gabriel Ali","first_name":"Gabriel Ali","last_name":"Atta Diab"},{"full_name":"Silva, Ingrid Fernandes","first_name":"Ingrid Fernandes","last_name":"Silva"},{"first_name":"Carlos André Ferreira","full_name":"Moraes, Carlos André Ferreira","last_name":"Moraes"},{"full_name":"Forim, Moacir Rossi","first_name":"Moacir Rossi","last_name":"Forim"},{"full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias","id":"47241","last_name":"Bauer"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"first_name":"Ivo F.","full_name":"Teixeira, Ivo F.","last_name":"Teixeira"}],"publisher":"American Chemical Society (ACS)","publication":"ACS Catalysis","keyword":["Catalysis","General Chemistry","pc2-ressources","Computing Resources Provided by the Paderborn Center for Parallel Computing"],"status":"public","date_created":"2023-08-16T14:44:11Z","volume":13,"intvolume":" 13","_id":"46547","issue":"13","year":"2023","type":"journal_article","citation":{"mla":"Rogolino, Andrea, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis, vol. 13, no. 13, American Chemical Society (ACS), 2023, pp. 8662–69, doi:10.1021/acscatal.3c02092.","bibtex":"@article{Rogolino_Filho_Fritsch_Ardisson_da Silva_Atta Diab_Silva_Moraes_Forim_Bauer_et al._2023, title={Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions}, volume={13}, DOI={10.1021/acscatal.3c02092}, number={13}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Rogolino, Andrea and Filho, José B. G. and Fritsch, Lorena and Ardisson, José D. and da Silva, Marcos A. R. and Atta Diab, Gabriel Ali and Silva, Ingrid Fernandes and Moraes, Carlos André Ferreira and Forim, Moacir Rossi and Bauer, Matthias and et al.}, year={2023}, pages={8662–8669} }","chicago":"Rogolino, Andrea, José B. G. Filho, Lorena Fritsch, José D. Ardisson, Marcos A. R. da Silva, Gabriel Ali Atta Diab, Ingrid Fernandes Silva, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis 13, no. 13 (2023): 8662–69. https://doi.org/10.1021/acscatal.3c02092.","apa":"Rogolino, A., Filho, J. B. G., Fritsch, L., Ardisson, J. D., da Silva, M. A. R., Atta Diab, G. A., Silva, I. F., Moraes, C. A. F., Forim, M. R., Bauer, M., Kühne, T. D., Antonietti, M., & Teixeira, I. F. (2023). Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions. ACS Catalysis, 13(13), 8662–8669. https://doi.org/10.1021/acscatal.3c02092","ama":"Rogolino A, Filho JBG, Fritsch L, et al. Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions. ACS Catalysis. 2023;13(13):8662-8669. doi:10.1021/acscatal.3c02092","ieee":"A. Rogolino et al., “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions,” ACS Catalysis, vol. 13, no. 13, pp. 8662–8669, 2023, doi: 10.1021/acscatal.3c02092.","short":"A. Rogolino, J.B.G. Filho, L. Fritsch, J.D. Ardisson, M.A.R. da Silva, G.A. Atta Diab, I.F. Silva, C.A.F. Moraes, M.R. Forim, M. Bauer, T.D. Kühne, M. Antonietti, I.F. Teixeira, ACS Catalysis 13 (2023) 8662–8669."},"page":"8662-8669","title":"Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions","publication_status":"published","publication_identifier":{"issn":["2155-5435","2155-5435"]},"date_updated":"2024-03-07T09:34:41Z","doi":"10.1021/acscatal.3c02092","language":[{"iso":"eng"}]},{"_id":"49608","date_updated":"2024-03-07T10:11:45Z","doi":"10.1002/cptc.202300281","language":[{"iso":"eng"}],"citation":{"ieee":"L. Fritsch et al., “Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes,” ChemPhotoChem, 2023, doi: 10.1002/cptc.202300281.","short":"L. Fritsch, Y. Vukadinovic, M. Lang, R. Naumann, M.-S. Bertrams, A. Kruse, R. Schoch, P. Müller, A. Neuba, P. Dierks, S. Lochbrunner, C. Kerzig, K. Heinze, M. Bauer, ChemPhotoChem (2023).","bibtex":"@article{Fritsch_Vukadinovic_Lang_Naumann_Bertrams_Kruse_Schoch_Müller_Neuba_Dierks_et al._2023, title={Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes}, DOI={10.1002/cptc.202300281}, journal={ChemPhotoChem}, publisher={Wiley}, author={Fritsch, Lorena and Vukadinovic, Yannik and Lang, Moritz and Naumann, Robert and Bertrams, Maria-Sophie and Kruse, Ayla and Schoch, Roland and Müller, Patrick and Neuba, Adam and Dierks, Philipp and et al.}, year={2023} }","mla":"Fritsch, Lorena, et al. “Chemical and Photophysical Properties of Amine Functionalized Bis‐NHC‐pyridine‐RuII Complexes.” ChemPhotoChem, Wiley, 2023, doi:10.1002/cptc.202300281.","chicago":"Fritsch, Lorena, Yannik Vukadinovic, Moritz Lang, Robert Naumann, Maria-Sophie Bertrams, Ayla Kruse, Roland Schoch, et al. “Chemical and Photophysical Properties of Amine Functionalized Bis‐NHC‐pyridine‐RuII Complexes.” ChemPhotoChem, 2023. https://doi.org/10.1002/cptc.202300281.","apa":"Fritsch, L., Vukadinovic, Y., Lang, M., Naumann, R., Bertrams, M.-S., Kruse, A., Schoch, R., Müller, P., Neuba, A., Dierks, P., Lochbrunner, S., Kerzig, C., Heinze, K., & Bauer, M. (2023). Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes. ChemPhotoChem. https://doi.org/10.1002/cptc.202300281","ama":"Fritsch L, Vukadinovic Y, Lang M, et al. Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes. ChemPhotoChem. Published online 2023. doi:10.1002/cptc.202300281"},"type":"journal_article","year":"2023","abstract":[{"lang":"eng","text":"The effects of backbone amine functionalization in three new homoleptic C^N^C type ruthenium(II) complexes bearing a tridentate bis‐imidazole‐2‐ylidene pyridine ligand framework are characterized and studied by single crystal diffraction, electrochemistry, optical spectroscopy and transient absorption spectroscopy in combination with ab initio DFT calculations. Functionalization by dimethylamine groups in 4‐position of the pyridine backbone significantly influences the properties of the complexes as revealed by comparison with the unfunctionalized references. As a result of the amine functionalization, a higher molar absorption coefficient of the MLCT bands, a decreased photoluminescence quantum yield at room temperature together with a shortened excited state lifetime but an improved photostability is observed. Introduction of electron donating and withdrawing groups at the NHC unit modifies the electronic and optical properties, such as the oxidation potential, absorption and emission properties, and the lifetimes of the excited states."}],"user_id":"48467","title":"Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes","department":[{"_id":"306"}],"keyword":["Organic Chemistry","Physical and Theoretical Chemistry","Analytical Chemistry","Computing Resources Provided by the Paderborn Center for Parallel Computing","pc2-ressources"],"publication":"ChemPhotoChem","publisher":"Wiley","author":[{"full_name":"Fritsch, Lorena","first_name":"Lorena","id":"44418","last_name":"Fritsch"},{"last_name":"Vukadinovic","full_name":"Vukadinovic, Yannik","first_name":"Yannik"},{"first_name":"Moritz","full_name":"Lang, Moritz","last_name":"Lang"},{"full_name":"Naumann, Robert","first_name":"Robert","last_name":"Naumann"},{"last_name":"Bertrams","full_name":"Bertrams, Maria-Sophie","first_name":"Maria-Sophie"},{"first_name":"Ayla","full_name":"Kruse, Ayla","last_name":"Kruse"},{"id":"48467","last_name":"Schoch","full_name":"Schoch, Roland","orcid":"0000-0003-2061-7289","first_name":"Roland"},{"id":"54037","last_name":"Müller","full_name":"Müller, Patrick","orcid":"0000-0003-1103-4073","first_name":"Patrick"},{"last_name":"Neuba","first_name":"Adam","full_name":"Neuba, Adam"},{"last_name":"Dierks","full_name":"Dierks, Philipp","first_name":"Philipp"},{"last_name":"Lochbrunner","first_name":"Stefan","full_name":"Lochbrunner, Stefan"},{"last_name":"Kerzig","full_name":"Kerzig, Christoph","first_name":"Christoph"},{"full_name":"Heinze, Katja","first_name":"Katja","last_name":"Heinze"},{"full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias","id":"47241","last_name":"Bauer"}],"date_created":"2023-12-13T15:09:09Z","status":"public","publication_identifier":{"issn":["2367-0932","2367-0932"]},"publication_status":"published"},{"user_id":"44116","title":"Design of a test bench for measuring the degradation behavior of plastics during processing","status":"public","date_created":"2022-02-22T08:06:35Z","quality_controlled":"1","author":[{"first_name":"Christoph Wilhelm Theodor","full_name":"Schall, Christoph Wilhelm Theodor","last_name":"Schall","id":"44224"},{"id":"20530","last_name":"Schöppner","full_name":"Schöppner, Volker","first_name":"Volker"}],"keyword":["Computing Resources Provided by the Paderborn Center for Parallel Computing"],"department":[{"_id":"9"},{"_id":"367"},{"_id":"321"}],"publication":"PPS36","_id":"29946","date_updated":"2024-03-25T09:09:18Z","conference":{"name":"PPS36"},"language":[{"iso":"eng"}],"citation":{"chicago":"Schall, Christoph Wilhelm Theodor, and Volker Schöppner. “Design of a Test Bench for Measuring the Degradation Behavior of Plastics during Processing.” In PPS36, 2023.","ama":"Schall CWT, Schöppner V. Design of a test bench for measuring the degradation behavior of plastics during processing. In: PPS36. ; 2023.","apa":"Schall, C. W. T., & Schöppner, V. (2023). Design of a test bench for measuring the degradation behavior of plastics during processing. PPS36. PPS36.","mla":"Schall, Christoph Wilhelm Theodor, and Volker Schöppner. “Design of a Test Bench for Measuring the Degradation Behavior of Plastics during Processing.” PPS36, 2023.","bibtex":"@inproceedings{Schall_Schöppner_2023, title={Design of a test bench for measuring the degradation behavior of plastics during processing}, booktitle={PPS36}, author={Schall, Christoph Wilhelm Theodor and Schöppner, Volker}, year={2023} }","short":"C.W.T. Schall, V. Schöppner, in: PPS36, 2023.","ieee":"C. W. T. Schall and V. Schöppner, “Design of a test bench for measuring the degradation behavior of plastics during processing,” presented at the PPS36, 2023."},"type":"conference","year":"2023"},{"issue":"3","_id":"29947","intvolume":" 62","page":"815-823","citation":{"apa":"Schall, C. W. T., & Schöppner, V. (2022). Measurement of material degradation in dependence of shear rate, temperature, and residence time. Polymer Engineering and Science, 62(3), 815–823. https://doi.org/10.1002/pen.25887","ama":"Schall CWT, Schöppner V. Measurement of material degradation in dependence of shear rate, temperature, and residence time. Polymer Engineering and Science. 2022;62(3):815-823. doi:10.1002/pen.25887","chicago":"Schall, Christoph Wilhelm Theodor, and Volker Schöppner. “Measurement of Material Degradation in Dependence of Shear Rate, Temperature, and Residence Time.” Polymer Engineering and Science 62, no. 3 (2022): 815–23. https://doi.org/10.1002/pen.25887.","bibtex":"@article{Schall_Schöppner_2022, title={Measurement of material degradation in dependence of shear rate, temperature, and residence time}, volume={62}, DOI={10.1002/pen.25887}, number={3}, journal={Polymer Engineering and Science}, author={Schall, Christoph Wilhelm Theodor and Schöppner, Volker}, year={2022}, pages={815–823} }","mla":"Schall, Christoph Wilhelm Theodor, and Volker Schöppner. “Measurement of Material Degradation in Dependence of Shear Rate, Temperature, and Residence Time.” Polymer Engineering and Science, vol. 62, no. 3, 2022, pp. 815–23, doi:10.1002/pen.25887.","short":"C.W.T. Schall, V. Schöppner, Polymer Engineering and Science 62 (2022) 815–823.","ieee":"C. W. T. Schall and V. Schöppner, “Measurement of material degradation in dependence of shear rate, temperature, and residence time,” Polymer Engineering and Science, vol. 62, no. 3, pp. 815–823, 2022, doi: 10.1002/pen.25887."},"type":"journal_article","year":"2022","user_id":"44224","date_created":"2022-02-22T08:09:47Z","status":"public","volume":62,"publication":"Polymer Engineering and Science","keyword":["Computing Resources Provided by the Paderborn Center for Parallel Computing"],"quality_controlled":"1","author":[{"id":"44224","last_name":"Schall","full_name":"Schall, Christoph Wilhelm Theodor","first_name":"Christoph Wilhelm Theodor"},{"full_name":"Schöppner, Volker","first_name":"Volker","id":"20530","last_name":"Schöppner"}],"doi":"10.1002/pen.25887","date_updated":"2022-04-20T10:13:34Z","language":[{"iso":"eng"}],"title":"Measurement of material degradation in dependence of shear rate, temperature, and residence time","publication_status":"published","department":[{"_id":"9"},{"_id":"367"},{"_id":"321"}]},{"status":"public","has_accepted_license":"1","date_created":"2022-02-22T08:26:47Z","quality_controlled":"1","author":[{"full_name":"Brüning, Florian","first_name":"Florian","id":"72920","last_name":"Brüning"},{"full_name":"Schöppner, Volker","first_name":"Volker","id":"20530","last_name":"Schöppner"}],"keyword":["Computing Resources Provided by the Paderborn Center for Parallel Computing"],"publication":"Polymers 14","department":[{"_id":"9"},{"_id":"367"},{"_id":"321"}],"ddc":["620"],"title":"Numerical Simulation of Solids Conveying in Grooved Feed Sections of Single Screw Extruders","user_id":"44116","type":"journal_article","citation":{"ieee":"F. Brüning and V. Schöppner, “Numerical Simulation of Solids Conveying in Grooved Feed Sections of Single Screw Extruders,” Polymers 14, 2022, doi: https://doi.org/10.3390/polym14020256.","short":"F. Brüning, V. Schöppner, Polymers 14 (2022).","bibtex":"@article{Brüning_Schöppner_2022, title={Numerical Simulation of Solids Conveying in Grooved Feed Sections of Single Screw Extruders}, DOI={https://doi.org/10.3390/polym14020256}, journal={Polymers 14}, author={Brüning, Florian and Schöppner, Volker}, year={2022} }","mla":"Brüning, Florian, and Volker Schöppner. “Numerical Simulation of Solids Conveying in Grooved Feed Sections of Single Screw Extruders.” Polymers 14, 2022, doi:https://doi.org/10.3390/polym14020256.","apa":"Brüning, F., & Schöppner, V. (2022). Numerical Simulation of Solids Conveying in Grooved Feed Sections of Single Screw Extruders. Polymers 14. https://doi.org/10.3390/polym14020256","ama":"Brüning F, Schöppner V. Numerical Simulation of Solids Conveying in Grooved Feed Sections of Single Screw Extruders. Polymers 14. Published online 2022. doi:https://doi.org/10.3390/polym14020256","chicago":"Brüning, Florian, and Volker Schöppner. “Numerical Simulation of Solids Conveying in Grooved Feed Sections of Single Screw Extruders.” Polymers 14, 2022. https://doi.org/10.3390/polym14020256."},"year":"2022","language":[{"iso":"eng"}],"doi":"https://doi.org/10.3390/polym14020256","date_updated":"2023-05-02T06:47:24Z","_id":"29948"},{"citation":{"ieee":"M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.","short":"M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.","mla":"Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.","bibtex":"@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY, USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231}, booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference}, publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}, year={2018} }","chicago":"Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.","ama":"Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231","apa":"Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. https://doi.org/10.1145/3218176.3218231"},"year":"2018","type":"conference","_id":"1590","conference":{"location":"Basel, Switzerland","start_date":"2018-07-02","name":"Platform for Advanced Scientific Computing Conference (PASC)","end_date":"2018-07-04"},"quality_controlled":"1","author":[{"first_name":"Michael","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","last_name":"Lass","id":"24135"},{"last_name":"Mohr","full_name":"Mohr, Stephan","first_name":"Stephan"},{"last_name":"Wiebeler","first_name":"Hendrik","full_name":"Wiebeler, Hendrik"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","first_name":"Christian","id":"16153","last_name":"Plessl"}],"publisher":"ACM","keyword":["approximate computing","linear algebra","matrix inversion","matrix p-th roots","numeric algorithm","parallel computing"],"publication":"Proc. Platform for Advanced Scientific Computing (PASC) Conference","status":"public","date_created":"2018-03-22T10:53:01Z","abstract":[{"text":"We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures.\r\n\r\nWe evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution.","lang":"eng"}],"user_id":"15278","language":[{"iso":"eng"}],"date_updated":"2023-09-26T11:48:12Z","doi":"10.1145/3218176.3218231","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"project":[{"name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746","_id":"32"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"isbn":["978-1-4503-5891-0/18/07"]},"place":"New York, NY, USA","external_id":{"arxiv":["1710.10899"]},"title":"A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices"}]