[{"date_updated":"2024-03-07T09:36:34Z","doi":"10.3390/inorganics11070282","language":[{"iso":"eng"}],"title":"Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands","publication_status":"published","publication_identifier":{"issn":["2304-6740"]},"intvolume":" 11","_id":"46548","issue":"7","article_number":"282","type":"journal_article","citation":{"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.","short":"T. Hirschhausen, L. Fritsch, F. Lux, J. Steube, R. Schoch, A. Neuba, H. Egold, M. Bauer, Inorganics 11 (2023).","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.","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","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."},"year":"2023","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."}],"user_id":"44418","publisher":"MDPI AG","author":[{"full_name":"Hirschhausen, Tanja","first_name":"Tanja","last_name":"Hirschhausen"},{"first_name":"Lorena","full_name":"Fritsch, Lorena","last_name":"Fritsch","id":"44418"},{"first_name":"Franziska","full_name":"Lux, Franziska","last_name":"Lux"},{"last_name":"Steube","id":"40342","first_name":"Jakob","full_name":"Steube, Jakob","orcid":"0000-0003-3178-4429"},{"id":"48467","last_name":"Schoch","orcid":"0000-0003-2061-7289","full_name":"Schoch, Roland","first_name":"Roland"},{"first_name":"Adam","full_name":"Neuba, Adam","last_name":"Neuba"},{"id":"101","last_name":"Egold","full_name":"Egold, Hans","first_name":"Hans"},{"id":"47241","last_name":"Bauer","orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","first_name":"Matthias"}],"publication":"Inorganics","keyword":["Inorganic Chemistry","Computing Resources Provided by the Paderborn Center for Parallel Computing","pc2-ressources"],"status":"public","date_created":"2023-08-16T14:44:37Z","volume":11},{"page":"8662-8669","year":"2023","type":"journal_article","citation":{"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","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} }","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.","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.","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."},"issue":"13","intvolume":" 13","_id":"46547","date_created":"2023-08-16T14:44:11Z","status":"public","volume":13,"keyword":["Catalysis","General Chemistry","pc2-ressources","Computing Resources Provided by the Paderborn Center for Parallel Computing"],"publication":"ACS Catalysis","publisher":"American Chemical Society (ACS)","author":[{"first_name":"Andrea","full_name":"Rogolino, Andrea","last_name":"Rogolino"},{"first_name":"José B. G.","full_name":"Filho, José B. G.","last_name":"Filho"},{"full_name":"Fritsch, Lorena","first_name":"Lorena","id":"44418","last_name":"Fritsch"},{"full_name":"Ardisson, José D.","first_name":"José D.","last_name":"Ardisson"},{"full_name":"da Silva, Marcos A. R.","first_name":"Marcos A. R.","last_name":"da Silva"},{"last_name":"Atta Diab","first_name":"Gabriel Ali","full_name":"Atta Diab, Gabriel Ali"},{"last_name":"Silva","full_name":"Silva, Ingrid Fernandes","first_name":"Ingrid Fernandes"},{"last_name":"Moraes","full_name":"Moraes, Carlos André Ferreira","first_name":"Carlos André Ferreira"},{"last_name":"Forim","full_name":"Forim, Moacir Rossi","first_name":"Moacir Rossi"},{"first_name":"Matthias","orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","last_name":"Bauer","id":"47241"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"first_name":"Ivo F.","full_name":"Teixeira, Ivo F.","last_name":"Teixeira"}],"user_id":"44418","language":[{"iso":"eng"}],"doi":"10.1021/acscatal.3c02092","date_updated":"2024-03-07T09:34:41Z","publication_status":"published","publication_identifier":{"issn":["2155-5435","2155-5435"]},"title":"Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions"},{"author":[{"id":"44418","last_name":"Fritsch","full_name":"Fritsch, Lorena","first_name":"Lorena"},{"last_name":"Vukadinovic","full_name":"Vukadinovic, Yannik","first_name":"Yannik"},{"last_name":"Lang","first_name":"Moritz","full_name":"Lang, Moritz"},{"last_name":"Naumann","full_name":"Naumann, Robert","first_name":"Robert"},{"full_name":"Bertrams, Maria-Sophie","first_name":"Maria-Sophie","last_name":"Bertrams"},{"first_name":"Ayla","full_name":"Kruse, Ayla","last_name":"Kruse"},{"first_name":"Roland","full_name":"Schoch, Roland","orcid":"0000-0003-2061-7289","last_name":"Schoch","id":"48467"},{"id":"54037","last_name":"Müller","full_name":"Müller, Patrick","orcid":"0000-0003-1103-4073","first_name":"Patrick"},{"first_name":"Adam","full_name":"Neuba, Adam","last_name":"Neuba"},{"full_name":"Dierks, Philipp","first_name":"Philipp","last_name":"Dierks"},{"last_name":"Lochbrunner","first_name":"Stefan","full_name":"Lochbrunner, Stefan"},{"last_name":"Kerzig","full_name":"Kerzig, Christoph","first_name":"Christoph"},{"last_name":"Heinze","full_name":"Heinze, Katja","first_name":"Katja"},{"full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias","id":"47241","last_name":"Bauer"}],"publisher":"Wiley","department":[{"_id":"306"}],"publication":"ChemPhotoChem","keyword":["Organic Chemistry","Physical and Theoretical Chemistry","Analytical Chemistry","Computing Resources Provided by the Paderborn Center for Parallel Computing","pc2-ressources"],"status":"public","date_created":"2023-12-13T15:09:09Z","publication_status":"published","publication_identifier":{"issn":["2367-0932","2367-0932"]},"abstract":[{"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.","lang":"eng"}],"user_id":"48467","title":"Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes","language":[{"iso":"eng"}],"citation":{"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).","ieee":"L. Fritsch et al., “Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes,” ChemPhotoChem, 2023, doi: 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","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.","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."},"type":"journal_article","year":"2023","_id":"49608","date_updated":"2024-03-07T10:11:45Z","doi":"10.1002/cptc.202300281"},{"article_number":"406","doi":"10.3390/electronics10040406","_id":"21208","date_updated":"2022-01-06T06:54:49Z","citation":{"short":"D. Granhão, J.C. Canas Ferreira, Electronics (2021).","ieee":"D. Granhão and J. C. Canas Ferreira, “Transparent Control Flow Transfer between CPU and Accelerators for HPC,” Electronics, 2021.","ama":"Granhão D, Canas Ferreira JC. Transparent Control Flow Transfer between CPU and Accelerators for HPC. Electronics. 2021. doi:10.3390/electronics10040406","apa":"Granhão, D., & Canas Ferreira, J. C. (2021). Transparent Control Flow Transfer between CPU and Accelerators for HPC. Electronics. https://doi.org/10.3390/electronics10040406","chicago":"Granhão, Daniel, and João Canas Canas Ferreira. “Transparent Control Flow Transfer between CPU and Accelerators for HPC.” Electronics, 2021. https://doi.org/10.3390/electronics10040406.","mla":"Granhão, Daniel, and João Canas Canas Ferreira. “Transparent Control Flow Transfer between CPU and Accelerators for HPC.” Electronics, 406, 2021, doi:10.3390/electronics10040406.","bibtex":"@article{Granhão_Canas Ferreira_2021, title={Transparent Control Flow Transfer between CPU and Accelerators for HPC}, DOI={10.3390/electronics10040406}, number={406}, journal={Electronics}, author={Granhão, Daniel and Canas Ferreira, João Canas}, year={2021} }"},"year":"2021","type":"journal_article","language":[{"iso":"eng"}],"title":"Transparent Control Flow Transfer between CPU and Accelerators for HPC","user_id":"61189","abstract":[{"lang":"eng","text":"Heterogeneous platforms with FPGAs have started to be employed in the High-Performance Computing (HPC) field to improve performance and overall efficiency. These platforms allow the use of specialized hardware to accelerate software applications, but require the software to be adapted in what can be a prolonged and complex process. The main goal of this work is to describe and evaluate mechanisms that can transparently transfer the control flow between CPU and FPGA within the scope of HPC. Combining such a mechanism with transparent software profiling and accelerator configuration could lead to an automatic way of accelerating regular applications. In this work, a mechanism based on the ptrace system call is proposed, and its performance on the Intel Xeon+FPGA platform is evaluated. The feasibility of the proposed approach is demonstrated by a working prototype that performs the transparent control flow transfer of any function call to a matching hardware accelerator. This approach is more general than shared library interposition at the cost of a small time overhead in each accelerator use (about 1.3ms in the prototype implementation)."}],"publication_status":"published","publication_identifier":{"issn":["2079-9292"]},"status":"public","date_created":"2021-02-12T07:22:03Z","author":[{"last_name":"Granhão","first_name":"Daniel","full_name":"Granhão, Daniel"},{"first_name":"João Canas","full_name":"Canas Ferreira, João Canas","last_name":"Canas Ferreira"}],"publication":"Electronics","keyword":["pc2-harp-ressources"]},{"type":"conference","year":"2021","citation":{"mla":"Castells-Rufas, David, et al. “OpenCL-Based FPGA Accelerator for Semi-Global Approximate String Matching Using Diagonal Bit-Vectors.” 2021 31st International Conference on Field-Programmable Logic and Applications (FPL), IEEE, 2021, doi:10.1109/fpl53798.2021.00036.","bibtex":"@inproceedings{Castells-Rufas_Marco-Sola_Aguado-Puig_Espinosa-Morales_Moure_Alvarez_Moreto_2021, title={OpenCL-based FPGA Accelerator for Semi-Global Approximate String Matching Using Diagonal Bit-Vectors}, DOI={10.1109/fpl53798.2021.00036}, booktitle={2021 31st International Conference on Field-Programmable Logic and Applications (FPL)}, publisher={IEEE}, author={Castells-Rufas, David and Marco-Sola, Santiago and Aguado-Puig, Quim and Espinosa-Morales, Antonio and Moure, Juan Carlos and Alvarez, Lluc and Moreto, Miquel}, year={2021} }","apa":"Castells-Rufas, D., Marco-Sola, S., Aguado-Puig, Q., Espinosa-Morales, A., Moure, J. C., Alvarez, L., & Moreto, M. (2021). OpenCL-based FPGA Accelerator for Semi-Global Approximate String Matching Using Diagonal Bit-Vectors. 2021 31st International Conference on Field-Programmable Logic and Applications (FPL). https://doi.org/10.1109/fpl53798.2021.00036","ama":"Castells-Rufas D, Marco-Sola S, Aguado-Puig Q, et al. OpenCL-based FPGA Accelerator for Semi-Global Approximate String Matching Using Diagonal Bit-Vectors. In: 2021 31st International Conference on Field-Programmable Logic and Applications (FPL). IEEE; 2021. doi:10.1109/fpl53798.2021.00036","chicago":"Castells-Rufas, David, Santiago Marco-Sola, Quim Aguado-Puig, Antonio Espinosa-Morales, Juan Carlos Moure, Lluc Alvarez, and Miquel Moreto. “OpenCL-Based FPGA Accelerator for Semi-Global Approximate String Matching Using Diagonal Bit-Vectors.” In 2021 31st International Conference on Field-Programmable Logic and Applications (FPL). IEEE, 2021. https://doi.org/10.1109/fpl53798.2021.00036.","ieee":"D. Castells-Rufas et al., “OpenCL-based FPGA Accelerator for Semi-Global Approximate String Matching Using Diagonal Bit-Vectors,” 2021, doi: 10.1109/fpl53798.2021.00036.","short":"D. Castells-Rufas, S. Marco-Sola, Q. Aguado-Puig, A. Espinosa-Morales, J.C. Moure, L. Alvarez, M. Moreto, in: 2021 31st International Conference on Field-Programmable Logic and Applications (FPL), IEEE, 2021."},"language":[{"iso":"eng"}],"doi":"10.1109/fpl53798.2021.00036","date_updated":"2024-01-22T09:56:25Z","_id":"35131","publication_status":"published","status":"public","date_created":"2023-01-03T10:05:13Z","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"author":[{"first_name":"David","full_name":"Castells-Rufas, David","last_name":"Castells-Rufas"},{"last_name":"Marco-Sola","first_name":"Santiago","full_name":"Marco-Sola, Santiago"},{"full_name":"Aguado-Puig, Quim","first_name":"Quim","last_name":"Aguado-Puig"},{"last_name":"Espinosa-Morales","first_name":"Antonio","full_name":"Espinosa-Morales, Antonio"},{"full_name":"Moure, Juan Carlos","first_name":"Juan Carlos","last_name":"Moure"},{"last_name":"Alvarez","full_name":"Alvarez, Lluc","first_name":"Lluc"},{"full_name":"Moreto, Miquel","first_name":"Miquel","last_name":"Moreto"}],"publisher":"IEEE","quality_controlled":"1","keyword":["pc2-harp-ressources"],"publication":"2021 31st International Conference on Field-Programmable Logic and Applications (FPL)","title":"OpenCL-based FPGA Accelerator for Semi-Global Approximate String Matching Using Diagonal Bit-Vectors","user_id":"3145","abstract":[{"text":"An FPGA accelerator for the computation of the semi-global Levenshtein distance between a pattern and a reference text is presented. The accelerator provides an important benefit to reduce the execution time of read-mappers used in short-read genomic sequencing. Previous attempts to solve the same problem in FPGA use the Myers algorithm following a column approach to compute the dynamic programming table. We use an approach based on diagonals that allows for some resource savings while maintaining a very high throughput of 1 alignment per clock cycle. The design is implemented in OpenCL and tested on two FPGA accelerators. The maximum performance obtained is 91.5 MPairs/s for 100 × 120 sequences and 47 MPairs/s for 300 × 360 sequences, the highest ever reported for this problem.","lang":"eng"}]},{"user_id":"61189","title":"Non-adiabatic transitions in the reaction of fluorine with methane","status":"public","date_created":"2020-09-17T07:35:18Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_status":"published","publication_identifier":{"issn":["0021-9606","1089-7690"]},"author":[{"first_name":"Bin","full_name":"Zhao, Bin","last_name":"Zhao"},{"last_name":"Manthe","first_name":"Uwe","full_name":"Manthe, Uwe"}],"publication":"The Journal of Chemical Physics","keyword":["pc2-ressources"],"article_number":"231102","doi":"10.1063/5.0013852","date_updated":"2022-01-06T06:54:06Z","_id":"19501","language":[{"iso":"eng"}],"type":"journal_article","citation":{"ieee":"B. Zhao and U. Manthe, “Non-adiabatic transitions in the reaction of fluorine with methane,” The Journal of Chemical Physics, 2020.","short":"B. Zhao, U. Manthe, The Journal of Chemical Physics (2020).","bibtex":"@article{Zhao_Manthe_2020, title={Non-adiabatic transitions in the reaction of fluorine with methane}, DOI={10.1063/5.0013852}, number={231102}, journal={The Journal of Chemical Physics}, author={Zhao, Bin and Manthe, Uwe}, year={2020} }","mla":"Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of Fluorine with Methane.” The Journal of Chemical Physics, 231102, 2020, doi:10.1063/5.0013852.","chicago":"Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of Fluorine with Methane.” The Journal of Chemical Physics, 2020. https://doi.org/10.1063/5.0013852.","apa":"Zhao, B., & Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of Chemical Physics. https://doi.org/10.1063/5.0013852","ama":"Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of Chemical Physics. 2020. doi:10.1063/5.0013852"},"year":"2020"},{"doi":"10.1103/physrevb.101.205113","_id":"19503","date_updated":"2022-01-06T06:54:06Z","citation":{"bibtex":"@article{Eckhoff_Blöchl_Behler_2020, title={Hybrid density functional theory benchmark study on lithium manganese oxides}, DOI={10.1103/physrevb.101.205113}, journal={Physical Review B}, author={Eckhoff, Marco and Blöchl, Peter E. and Behler, Jörg}, year={2020} }","mla":"Eckhoff, Marco, et al. “Hybrid Density Functional Theory Benchmark Study on Lithium Manganese Oxides.” Physical Review B, 2020, doi:10.1103/physrevb.101.205113.","chicago":"Eckhoff, Marco, Peter E. Blöchl, and Jörg Behler. “Hybrid Density Functional Theory Benchmark Study on Lithium Manganese Oxides.” Physical Review B, 2020. https://doi.org/10.1103/physrevb.101.205113.","ama":"Eckhoff M, Blöchl PE, Behler J. Hybrid density functional theory benchmark study on lithium manganese oxides. Physical Review B. 2020. doi:10.1103/physrevb.101.205113","apa":"Eckhoff, M., Blöchl, P. E., & Behler, J. (2020). Hybrid density functional theory benchmark study on lithium manganese oxides. Physical Review B. https://doi.org/10.1103/physrevb.101.205113","ieee":"M. Eckhoff, P. E. Blöchl, and J. Behler, “Hybrid density functional theory benchmark study on lithium manganese oxides,” Physical Review B, 2020.","short":"M. Eckhoff, P.E. Blöchl, J. Behler, Physical Review B (2020)."},"type":"journal_article","year":"2020","language":[{"iso":"eng"}],"title":"Hybrid density functional theory benchmark study on lithium manganese oxides","user_id":"61189","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-09-17T07:39:26Z","author":[{"last_name":"Eckhoff","full_name":"Eckhoff, Marco","first_name":"Marco"},{"last_name":"Blöchl","first_name":"Peter E.","full_name":"Blöchl, Peter E."},{"first_name":"Jörg","full_name":"Behler, Jörg","last_name":"Behler"}],"publication":"Physical Review B","keyword":["pc2-ressources"]},{"language":[{"iso":"eng"}],"year":"2020","citation":{"bibtex":"@article{Barkhausen_Schumacher_Ma_2020, title={Multistable circular currents of polariton condensates trapped in ring potentials}, DOI={10.1364/ol.386250}, number={1192}, journal={Optics Letters}, author={Barkhausen, Franziska and Schumacher, Stefan and Ma, Xuekai}, year={2020} }","mla":"Barkhausen, Franziska, et al. “Multistable Circular Currents of Polariton Condensates Trapped in Ring Potentials.” Optics Letters, 1192, 2020, doi:10.1364/ol.386250.","ama":"Barkhausen F, Schumacher S, Ma X. Multistable circular currents of polariton condensates trapped in ring potentials. Optics Letters. 2020. doi:10.1364/ol.386250","apa":"Barkhausen, F., Schumacher, S., & Ma, X. (2020). Multistable circular currents of polariton condensates trapped in ring potentials. Optics Letters. https://doi.org/10.1364/ol.386250","chicago":"Barkhausen, Franziska, Stefan Schumacher, and Xuekai Ma. “Multistable Circular Currents of Polariton Condensates Trapped in Ring Potentials.” Optics Letters, 2020. https://doi.org/10.1364/ol.386250.","ieee":"F. Barkhausen, S. Schumacher, and X. Ma, “Multistable circular currents of polariton condensates trapped in ring potentials,” Optics Letters, 2020.","short":"F. Barkhausen, S. Schumacher, X. Ma, Optics Letters (2020)."},"type":"journal_article","article_number":"1192","doi":"10.1364/ol.386250","date_updated":"2022-01-06T06:54:06Z","_id":"19507","status":"public","date_created":"2020-09-17T07:50:19Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_status":"published","publication_identifier":{"issn":["0146-9592","1539-4794"]},"author":[{"last_name":"Barkhausen","full_name":"Barkhausen, Franziska","first_name":"Franziska"},{"full_name":"Schumacher, Stefan","first_name":"Stefan","last_name":"Schumacher"},{"first_name":"Xuekai","full_name":"Ma, Xuekai","last_name":"Ma"}],"publication":"Optics Letters","keyword":["pc2-ressources"],"user_id":"61189","title":"Multistable circular currents of polariton condensates trapped in ring potentials"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-09-17T07:56:54Z","status":"public","publication_status":"published","publication_identifier":{"issn":["2470-0045","2470-0053"]},"keyword":["pc2-ressources"],"publication":"Physical Review E","author":[{"last_name":"Pukrop","first_name":"Matthias","full_name":"Pukrop, Matthias"},{"last_name":"Schumacher","full_name":"Schumacher, Stefan","first_name":"Stefan"}],"user_id":"61189","title":"Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid","language":[{"iso":"eng"}],"citation":{"mla":"Pukrop, Matthias, and Stefan Schumacher. “Externally Controlled Lotka-Volterra Dynamics in a Linearly Polarized Polariton Fluid.” Physical Review E, 2020, doi:10.1103/physreve.101.012207.","bibtex":"@article{Pukrop_Schumacher_2020, title={Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid}, DOI={10.1103/physreve.101.012207}, journal={Physical Review E}, author={Pukrop, Matthias and Schumacher, Stefan}, year={2020} }","ama":"Pukrop M, Schumacher S. Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid. Physical Review E. 2020. doi:10.1103/physreve.101.012207","apa":"Pukrop, M., & Schumacher, S. (2020). Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid. Physical Review E. https://doi.org/10.1103/physreve.101.012207","chicago":"Pukrop, Matthias, and Stefan Schumacher. “Externally Controlled Lotka-Volterra Dynamics in a Linearly Polarized Polariton Fluid.” Physical Review E, 2020. https://doi.org/10.1103/physreve.101.012207.","ieee":"M. Pukrop and S. Schumacher, “Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid,” Physical Review E, 2020.","short":"M. Pukrop, S. Schumacher, Physical Review E (2020)."},"year":"2020","type":"journal_article","doi":"10.1103/physreve.101.012207","_id":"19511","date_updated":"2022-01-06T06:54:06Z"},{"title":"Minimizing crane times in pre-marshalling problems","user_id":"61189","author":[{"last_name":"Parreño-Torres","first_name":"Consuelo","full_name":"Parreño-Torres, Consuelo"},{"last_name":"Alvarez-Valdes","first_name":"Ramon","full_name":"Alvarez-Valdes, Ramon"},{"last_name":"Ruiz","first_name":"Rubén","full_name":"Ruiz, Rubén"},{"last_name":"Tierney","first_name":"Kevin","full_name":"Tierney, Kevin"}],"keyword":["pc2-ressources"],"publication":"Transportation Research Part E: Logistics and Transportation Review","publication_identifier":{"issn":["1366-5545"]},"publication_status":"published","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-09-18T07:52:23Z","_id":"19560","date_updated":"2022-01-06T06:54:07Z","article_number":"101917","doi":"10.1016/j.tre.2020.101917","year":"2020","type":"journal_article","citation":{"apa":"Parreño-Torres, C., Alvarez-Valdes, R., Ruiz, R., & Tierney, K. (2020). Minimizing crane times in pre-marshalling problems. Transportation Research Part E: Logistics and Transportation Review. https://doi.org/10.1016/j.tre.2020.101917","ama":"Parreño-Torres C, Alvarez-Valdes R, Ruiz R, Tierney K. Minimizing crane times in pre-marshalling problems. Transportation Research Part E: Logistics and Transportation Review. 2020. doi:10.1016/j.tre.2020.101917","chicago":"Parreño-Torres, Consuelo, Ramon Alvarez-Valdes, Rubén Ruiz, and Kevin Tierney. “Minimizing Crane Times in Pre-Marshalling Problems.” Transportation Research Part E: Logistics and Transportation Review, 2020. https://doi.org/10.1016/j.tre.2020.101917.","bibtex":"@article{Parreño-Torres_Alvarez-Valdes_Ruiz_Tierney_2020, title={Minimizing crane times in pre-marshalling problems}, DOI={10.1016/j.tre.2020.101917}, number={101917}, journal={Transportation Research Part E: Logistics and Transportation Review}, author={Parreño-Torres, Consuelo and Alvarez-Valdes, Ramon and Ruiz, Rubén and Tierney, Kevin}, year={2020} }","mla":"Parreño-Torres, Consuelo, et al. “Minimizing Crane Times in Pre-Marshalling Problems.” Transportation Research Part E: Logistics and Transportation Review, 101917, 2020, doi:10.1016/j.tre.2020.101917.","short":"C. Parreño-Torres, R. Alvarez-Valdes, R. Ruiz, K. Tierney, Transportation Research Part E: Logistics and Transportation Review (2020).","ieee":"C. Parreño-Torres, R. Alvarez-Valdes, R. Ruiz, and K. Tierney, “Minimizing crane times in pre-marshalling problems,” Transportation Research Part E: Logistics and Transportation Review, 2020."},"language":[{"iso":"eng"}]},{"keyword":["pc2-ressources"],"publication":"Lecture Notes in Computer Science","author":[{"full_name":"Sellmann, Meinolf","first_name":"Meinolf","last_name":"Sellmann"},{"full_name":"Tierney, Kevin","first_name":"Kevin","last_name":"Tierney"}],"date_created":"2020-09-18T07:54:06Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication_identifier":{"issn":["0302-9743","1611-3349"],"isbn":["9783030535513","9783030535520"]},"publication_status":"published","place":"Cham","user_id":"61189","title":"Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types","language":[{"iso":"eng"}],"year":"2020","citation":{"ieee":"M. Sellmann and K. Tierney, “Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types,” in Lecture Notes in Computer Science, Cham, 2020.","short":"M. Sellmann, K. Tierney, in: Lecture Notes in Computer Science, Cham, 2020.","bibtex":"@inbook{Sellmann_Tierney_2020, place={Cham}, title={Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types}, DOI={10.1007/978-3-030-53552-0_12}, booktitle={Lecture Notes in Computer Science}, author={Sellmann, Meinolf and Tierney, Kevin}, year={2020} }","mla":"Sellmann, Meinolf, and Kevin Tierney. “Hyper-Parameterized Dialectic Search for Non-Linear Box-Constrained Optimization with Heterogenous Variable Types.” Lecture Notes in Computer Science, 2020, doi:10.1007/978-3-030-53552-0_12.","chicago":"Sellmann, Meinolf, and Kevin Tierney. “Hyper-Parameterized Dialectic Search for Non-Linear Box-Constrained Optimization with Heterogenous Variable Types.” In Lecture Notes in Computer Science. Cham, 2020. https://doi.org/10.1007/978-3-030-53552-0_12.","apa":"Sellmann, M., & Tierney, K. (2020). Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types. In Lecture Notes in Computer Science. Cham. https://doi.org/10.1007/978-3-030-53552-0_12","ama":"Sellmann M, Tierney K. Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types. In: Lecture Notes in Computer Science. Cham; 2020. doi:10.1007/978-3-030-53552-0_12"},"type":"book_chapter","_id":"19561","date_updated":"2022-01-06T06:54:07Z","doi":"10.1007/978-3-030-53552-0_12"},{"publication":"Journal of Heuristics","keyword":["pc2-ressources"],"author":[{"full_name":"Kuhlemann, Stefan","first_name":"Stefan","last_name":"Kuhlemann"},{"full_name":"Tierney, Kevin","first_name":"Kevin","last_name":"Tierney"}],"date_created":"2020-09-18T07:56:45Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication_identifier":{"issn":["1381-1231","1572-9397"]},"publication_status":"published","user_id":"61189","title":"A genetic algorithm for finding realistic sea routes considering the weather","language":[{"iso":"eng"}],"year":"2020","type":"journal_article","citation":{"short":"S. Kuhlemann, K. Tierney, Journal of Heuristics (2020).","ieee":"S. Kuhlemann and K. Tierney, “A genetic algorithm for finding realistic sea routes considering the weather,” Journal of Heuristics, 2020.","apa":"Kuhlemann, S., & Tierney, K. (2020). A genetic algorithm for finding realistic sea routes considering the weather. Journal of Heuristics. https://doi.org/10.1007/s10732-020-09449-7","ama":"Kuhlemann S, Tierney K. A genetic algorithm for finding realistic sea routes considering the weather. Journal of Heuristics. 2020. doi:10.1007/s10732-020-09449-7","chicago":"Kuhlemann, Stefan, and Kevin Tierney. “A Genetic Algorithm for Finding Realistic Sea Routes Considering the Weather.” Journal of Heuristics, 2020. https://doi.org/10.1007/s10732-020-09449-7.","bibtex":"@article{Kuhlemann_Tierney_2020, title={A genetic algorithm for finding realistic sea routes considering the weather}, DOI={10.1007/s10732-020-09449-7}, journal={Journal of Heuristics}, author={Kuhlemann, Stefan and Tierney, Kevin}, year={2020} }","mla":"Kuhlemann, Stefan, and Kevin Tierney. “A Genetic Algorithm for Finding Realistic Sea Routes Considering the Weather.” Journal of Heuristics, 2020, doi:10.1007/s10732-020-09449-7."},"date_updated":"2022-01-06T06:54:07Z","_id":"19562","doi":"10.1007/s10732-020-09449-7"},{"language":[{"iso":"eng"}],"year":"2020","type":"journal_article","citation":{"short":"C. Alberto Oliveira de Souza Junior, J. Bispo, J.M.P. Cardoso, P.C. Diniz, E. Marques, Electronics (2020).","ieee":"C. Alberto Oliveira de Souza Junior, J. Bispo, J. M. P. Cardoso, P. C. Diniz, and E. Marques, “Exploration of FPGA-Based Hardware Designs for QR Decomposition for Solving Stiff ODE Numerical Methods Using the HARP Hybrid Architecture,” Electronics, 2020.","ama":"Alberto Oliveira de Souza Junior C, Bispo J, Cardoso JMP, Diniz PC, Marques E. Exploration of FPGA-Based Hardware Designs for QR Decomposition for Solving Stiff ODE Numerical Methods Using the HARP Hybrid Architecture. Electronics. 2020. doi:10.3390/electronics9050843","apa":"Alberto Oliveira de Souza Junior, C., Bispo, J., Cardoso, J. M. P., Diniz, P. C., & Marques, E. (2020). Exploration of FPGA-Based Hardware Designs for QR Decomposition for Solving Stiff ODE Numerical Methods Using the HARP Hybrid Architecture. Electronics. https://doi.org/10.3390/electronics9050843","chicago":"Alberto Oliveira de Souza Junior, Carlos, João Bispo, João M. P. Cardoso, Pedro C. Diniz, and Eduardo Marques. “Exploration of FPGA-Based Hardware Designs for QR Decomposition for Solving Stiff ODE Numerical Methods Using the HARP Hybrid Architecture.” Electronics, 2020. https://doi.org/10.3390/electronics9050843.","bibtex":"@article{Alberto Oliveira de Souza Junior_Bispo_Cardoso_Diniz_Marques_2020, title={Exploration of FPGA-Based Hardware Designs for QR Decomposition for Solving Stiff ODE Numerical Methods Using the HARP Hybrid Architecture}, DOI={10.3390/electronics9050843}, number={843}, journal={Electronics}, author={Alberto Oliveira de Souza Junior, Carlos and Bispo, João and Cardoso, João M. P. and Diniz, Pedro C. and Marques, Eduardo}, year={2020} }","mla":"Alberto Oliveira de Souza Junior, Carlos, et al. “Exploration of FPGA-Based Hardware Designs for QR Decomposition for Solving Stiff ODE Numerical Methods Using the HARP Hybrid Architecture.” Electronics, 843, 2020, doi:10.3390/electronics9050843."},"doi":"10.3390/electronics9050843","article_number":"843","_id":"17359","date_updated":"2022-01-06T06:53:09Z","date_created":"2020-07-08T08:18:59Z","status":"public","publication_status":"published","publication_identifier":{"issn":["2079-9292"]},"publication":"Electronics","keyword":["pc2-harp-ressources"],"author":[{"full_name":"Alberto Oliveira de Souza Junior, Carlos","first_name":"Carlos","last_name":"Alberto Oliveira de Souza Junior"},{"full_name":"Bispo, João","first_name":"João","last_name":"Bispo"},{"first_name":"João M. P.","full_name":"Cardoso, João M. P.","last_name":"Cardoso"},{"first_name":"Pedro C.","full_name":"Diniz, Pedro C.","last_name":"Diniz"},{"last_name":"Marques","full_name":"Marques, Eduardo","first_name":"Eduardo"}],"user_id":"61189","title":"Exploration of FPGA-Based Hardware Designs for QR Decomposition for Solving Stiff ODE Numerical Methods Using the HARP Hybrid Architecture","abstract":[{"text":"In this article, we focus on the acceleration of a chemical reaction simulation that relies on a system of stiff ordinary differential equation (ODEs) targeting heterogeneous computing systems with CPUs and field-programmable gate arrays (FPGAs). Specifically, we target an essential kernel of the coupled chemistry aerosol-tracer transport model to the Brazilian developments on the regional atmospheric modeling system (CCATT-BRAMS). We focus on a linear solve step using the QR factorization based on the modified Gram-Schmidt method as the basis of the ODE solver in this application. We target Intel hardware accelerator research program (HARP) architecture with the OpenCL programming environment for these early experiments. Our design exploration reveals a hardware design that is up to 4 times faster than the original iterative Jacobi method used in this solver. Still, even with hardware support, the overall performance of our QR-based hardware is lower than its original software version.","lang":"eng"}]},{"title":"Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN","user_id":"61189","publication":"The Journal of Physical Chemistry C","keyword":["pc2-ressources"],"author":[{"last_name":"Streiter","first_name":"Martin","full_name":"Streiter, Martin"},{"full_name":"Fischer, Tillmann G.","first_name":"Tillmann G.","last_name":"Fischer"},{"last_name":"Wiebeler","full_name":"Wiebeler, Christian","first_name":"Christian"},{"last_name":"Reichert","first_name":"Sebastian","full_name":"Reichert, Sebastian"},{"first_name":"Jörn","full_name":"Langenickel, Jörn","last_name":"Langenickel"},{"full_name":"Zeitler, Kirsten","first_name":"Kirsten","last_name":"Zeitler"},{"last_name":"Deibel","first_name":"Carsten","full_name":"Deibel, Carsten"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-11-25T07:19:15Z","status":"public","date_updated":"2022-01-06T06:54:27Z","_id":"20496","doi":"10.1021/acs.jpcc.0c03341","page":"15007-15014","year":"2020","type":"journal_article","citation":{"ieee":"M. Streiter et al., “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN,” The Journal of Physical Chemistry C, pp. 15007–15014, 2020.","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.” The Journal of Physical Chemistry C, 2020, pp. 15007–14, doi:10.1021/acs.jpcc.0c03341.","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={10.1021/acs.jpcc.0c03341}, 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} }","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.” The Journal of Physical Chemistry C, 2020, 15007–14. https://doi.org/10.1021/acs.jpcc.0c03341.","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. The Journal of Physical Chemistry C. 2020:15007-15014. doi:10.1021/acs.jpcc.0c03341","apa":"Streiter, M., Fischer, T. G., Wiebeler, C., Reichert, S., Langenickel, J., Zeitler, K., & Deibel, C. (2020). Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN. The Journal of Physical Chemistry C, 15007–15014. https://doi.org/10.1021/acs.jpcc.0c03341"},"language":[{"iso":"eng"}]},{"title":"Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin","user_id":"61189","abstract":[{"lang":"eng","text":"AbstractThe 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 Ca2+ 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 Ca2+-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 Ca2+-coordinating aspartic acid. This destabilizes Ca2+ in the binding pocket, which we probed by steered molecular dynamics. After Ca2+-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 Ca2+-rebinding."}],"publication_status":"published","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-05-15T07:08:54Z","author":[{"last_name":"Joswig","full_name":"Joswig, Jan-O.","first_name":"Jan-O."},{"last_name":"Anders","full_name":"Anders, Jennifer","first_name":"Jennifer"},{"full_name":"Zhang, Hengxi","first_name":"Hengxi","last_name":"Zhang"},{"full_name":"Rademacher, Christoph","first_name":"Christoph","last_name":"Rademacher"},{"last_name":"Keller","full_name":"Keller, Bettina G.","first_name":"Bettina G."}],"keyword":["pc2-ressources"],"publication":"bioRxiv","date_updated":"2022-01-06T06:53:00Z","_id":"16953","type":"preprint","year":"2020","citation":{"short":"J.-O. Joswig, J. Anders, H. Zhang, C. Rademacher, B.G. Keller, BioRxiv (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,” bioRxiv. 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.” BioRxiv, 2020.","apa":"Joswig, J.-O., Anders, J., Zhang, H., Rademacher, C., & Keller, B. G. (2020). Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin. BioRxiv.","ama":"Joswig J-O, Anders J, Zhang H, Rademacher C, Keller BG. Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin. bioRxiv. 2020.","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} }","mla":"Joswig, Jan-O., et al. “Molecular Mechanism of the PH-Dependent Calcium Affinity in Langerin.” BioRxiv, 2020."},"language":[{"iso":"eng"}]},{"language":[{"iso":"eng"}],"citation":{"ieee":"R. S. Chatwell and J. Vrabec, “Bulk viscosity of liquid noble gases,” The Journal of Chemical Physics, 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.” The Journal of Chemical Physics, 094503, 2020, doi:10.1063/1.5142364.","bibtex":"@article{Chatwell_Vrabec_2020, title={Bulk viscosity of liquid noble gases}, DOI={10.1063/1.5142364}, number={094503}, journal={The Journal of Chemical Physics}, author={Chatwell, René Spencer and Vrabec, Jadran}, year={2020} }","apa":"Chatwell, R. S., & Vrabec, J. (2020). Bulk viscosity of liquid noble gases. The Journal of Chemical Physics. https://doi.org/10.1063/1.5142364","ama":"Chatwell RS, Vrabec J. Bulk viscosity of liquid noble gases. The Journal of Chemical Physics. 2020. doi:10.1063/1.5142364","chicago":"Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble Gases.” The Journal of Chemical Physics, 2020. https://doi.org/10.1063/1.5142364."},"year":"2020","type":"journal_article","date_updated":"2022-01-06T06:53:00Z","_id":"16956","doi":"10.1063/1.5142364","article_number":"094503","keyword":["pc2-ressources"],"publication":"The Journal of Chemical Physics","author":[{"last_name":"Chatwell","full_name":"Chatwell, René Spencer","first_name":"René Spencer"},{"first_name":"Jadran","full_name":"Vrabec, Jadran","last_name":"Vrabec"}],"date_created":"2020-05-15T07:25:13Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication_status":"published","publication_identifier":{"issn":["0021-9606","1089-7690"]},"user_id":"61189","title":"Bulk viscosity of liquid noble gases"},{"doi":"10.1016/j.chemgeo.2020.119497","article_number":"119497","_id":"16957","date_updated":"2022-01-06T06:53:00Z","type":"journal_article","year":"2020","citation":{"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.” Chemical Geology, 2020. https://doi.org/10.1016/j.chemgeo.2020.119497.","apa":"Fodor, M. A., Ható, Z., Kristóf, T., & Pósfai, M. (2020). The role of clay surfaces in the heterogeneous nucleation of calcite: Molecular dynamics simulations of cluster formation and attachment. Chemical Geology. https://doi.org/10.1016/j.chemgeo.2020.119497","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. Chemical Geology. 2020. doi:10.1016/j.chemgeo.2020.119497","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={10.1016/j.chemgeo.2020.119497}, number={119497}, journal={Chemical Geology}, author={Fodor, Melinda A. and Ható, Zoltán and Kristóf, Tamás and Pósfai, Mihály}, year={2020} }","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.” Chemical Geology, 119497, 2020, doi:10.1016/j.chemgeo.2020.119497.","short":"M.A. Fodor, Z. Ható, T. Kristóf, M. Pósfai, Chemical Geology (2020).","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,” Chemical Geology, 2020."},"language":[{"iso":"eng"}],"title":"The role of clay surfaces in the heterogeneous nucleation of calcite: Molecular dynamics simulations of cluster formation and attachment","user_id":"61189","publication_status":"published","publication_identifier":{"issn":["0009-2541"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-05-15T07:25:23Z","status":"public","keyword":["pc2-ressources"],"publication":"Chemical Geology","author":[{"last_name":"Fodor","first_name":"Melinda A.","full_name":"Fodor, Melinda A."},{"last_name":"Ható","first_name":"Zoltán","full_name":"Ható, Zoltán"},{"full_name":"Kristóf, Tamás","first_name":"Tamás","last_name":"Kristóf"},{"full_name":"Pósfai, Mihály","first_name":"Mihály","last_name":"Pósfai"}]},{"language":[{"iso":"eng"}],"type":"journal_article","year":"2019","citation":{"ieee":"C.-D. Dong and S. Schumacher, “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer,” The Journal of Physical Chemistry C, pp. 30863–30870, 2019.","short":"C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C (2019) 30863–30870.","bibtex":"@article{Dong_Schumacher_2019, title={Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer}, DOI={10.1021/acs.jpcc.9b09970}, journal={The Journal of Physical Chemistry C}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2019}, pages={30863–30870} }","mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer.” The Journal of Physical Chemistry C, 2019, pp. 30863–70, doi:10.1021/acs.jpcc.9b09970.","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer.” The Journal of Physical Chemistry C, 2019, 30863–70. https://doi.org/10.1021/acs.jpcc.9b09970.","ama":"Dong C-D, Schumacher S. Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer. The Journal of Physical Chemistry C. 2019:30863-30870. doi:10.1021/acs.jpcc.9b09970","apa":"Dong, C.-D., & Schumacher, S. (2019). Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer. The Journal of Physical Chemistry C, 30863–30870. https://doi.org/10.1021/acs.jpcc.9b09970"},"page":"30863-30870","_id":"19504","date_updated":"2022-01-06T06:54:06Z","doi":"10.1021/acs.jpcc.9b09970","author":[{"last_name":"Dong","first_name":"Chuan-Ding","full_name":"Dong, Chuan-Ding"},{"last_name":"Schumacher","first_name":"Stefan","full_name":"Schumacher, Stefan"}],"publication":"The Journal of Physical Chemistry C","keyword":["pc2-ressources"],"status":"public","date_created":"2020-09-17T07:43:24Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"user_id":"61189","title":"Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer"},{"user_id":"61189","title":"Controllable high-speed polariton waves in a PT-symmetric lattice","date_created":"2020-09-17T07:57:45Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication_status":"published","publication_identifier":{"issn":["1367-2630"]},"keyword":["pc2-ressources"],"publication":"New Journal of Physics","author":[{"full_name":"Ma, Xuekai","first_name":"Xuekai","last_name":"Ma"},{"last_name":"Kartashov","full_name":"Kartashov, Yaroslav Y","first_name":"Yaroslav Y"},{"last_name":"Gao","first_name":"Tingge","full_name":"Gao, Tingge"},{"first_name":"Stefan","full_name":"Schumacher, Stefan","last_name":"Schumacher"}],"doi":"10.1088/1367-2630/ab5a9b","article_number":"123008","_id":"19513","date_updated":"2022-01-06T06:54:06Z","language":[{"iso":"eng"}],"type":"journal_article","citation":{"short":"X. Ma, Y.Y. Kartashov, T. Gao, S. Schumacher, New Journal of Physics (2019).","ieee":"X. Ma, Y. Y. Kartashov, T. Gao, and S. Schumacher, “Controllable high-speed polariton waves in a PT-symmetric lattice,” New Journal of Physics, 2019.","chicago":"Ma, Xuekai, Yaroslav Y Kartashov, Tingge Gao, and Stefan Schumacher. “Controllable High-Speed Polariton Waves in a PT-Symmetric Lattice.” New Journal of Physics, 2019. https://doi.org/10.1088/1367-2630/ab5a9b.","ama":"Ma X, Kartashov YY, Gao T, Schumacher S. Controllable high-speed polariton waves in a PT-symmetric lattice. New Journal of Physics. 2019. doi:10.1088/1367-2630/ab5a9b","apa":"Ma, X., Kartashov, Y. Y., Gao, T., & Schumacher, S. (2019). Controllable high-speed polariton waves in a PT-symmetric lattice. New Journal of Physics. https://doi.org/10.1088/1367-2630/ab5a9b","mla":"Ma, Xuekai, et al. “Controllable High-Speed Polariton Waves in a PT-Symmetric Lattice.” New Journal of Physics, 123008, 2019, doi:10.1088/1367-2630/ab5a9b.","bibtex":"@article{Ma_Kartashov_Gao_Schumacher_2019, title={Controllable high-speed polariton waves in a PT-symmetric lattice}, DOI={10.1088/1367-2630/ab5a9b}, number={123008}, journal={New Journal of Physics}, author={Ma, Xuekai and Kartashov, Yaroslav Y and Gao, Tingge and Schumacher, Stefan}, year={2019} }"},"year":"2019"},{"date_updated":"2022-01-06T06:52:50Z","_id":"16411","doi":"10.1109/cahpc.2018.8645850","language":[{"iso":"eng"}],"year":"2019","type":"conference","citation":{"mla":"Souza, Matheus A., et al. “Energy Efficient Parallel K-Means Clustering for an Intel® Hybrid Multi-Chip Package.” 2018 30th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD), 2019, doi:10.1109/cahpc.2018.8645850.","bibtex":"@inproceedings{Souza_Maciel_Penna_Freitas_2019, title={Energy Efficient Parallel K-Means Clustering for an Intel® Hybrid Multi-Chip Package}, DOI={10.1109/cahpc.2018.8645850}, booktitle={2018 30th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD)}, author={Souza, Matheus A. and Maciel, Lucas A. and Penna, Pedro Henrique and Freitas, Henrique C.}, year={2019} }","apa":"Souza, M. A., Maciel, L. A., Penna, P. H., & Freitas, H. C. (2019). Energy Efficient Parallel K-Means Clustering for an Intel® Hybrid Multi-Chip Package. In 2018 30th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD). https://doi.org/10.1109/cahpc.2018.8645850","ama":"Souza MA, Maciel LA, Penna PH, Freitas HC. Energy Efficient Parallel K-Means Clustering for an Intel® Hybrid Multi-Chip Package. In: 2018 30th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD). ; 2019. doi:10.1109/cahpc.2018.8645850","chicago":"Souza, Matheus A., Lucas A. Maciel, Pedro Henrique Penna, and Henrique C. Freitas. “Energy Efficient Parallel K-Means Clustering for an Intel® Hybrid Multi-Chip Package.” In 2018 30th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD), 2019. https://doi.org/10.1109/cahpc.2018.8645850.","ieee":"M. A. Souza, L. A. Maciel, P. H. Penna, and H. C. Freitas, “Energy Efficient Parallel K-Means Clustering for an Intel® Hybrid Multi-Chip Package,” in 2018 30th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD), 2019.","short":"M.A. Souza, L.A. Maciel, P.H. Penna, H.C. Freitas, in: 2018 30th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD), 2019."},"abstract":[{"lang":"eng","text":"FPGA devices have been proving to be good candidates to accelerate applications from different research topics. For instance, machine learning applications such as K-Means clustering usually relies on large amount of data to be processed, and, despite the performance offered by other architectures, FPGAs can offer better energy efficiency. With that in mind, Intel has launched a platform that integrates a multicore and an FPGA in the same package, enabling low latency and coherent fine-grained data offload. In this paper, we present a parallel implementation of the K-Means clustering algorithm, for this novel platform, using OpenCL language, and compared it against other platforms. We found that the CPU+FPGA platform was more energy efficient than the CPU-only approach from 70.71% to 85.92%, with Standard and Tiny input sizes respectively, and up to 68.21% of performance improvement was obtained with Tiny input size. Furthermore, it was up to 7.2×more energy efficient than an Intel® Xeon Phi ™, 21.5×than a cluster of Raspberry Pi boards, and 3.8×than the low-power MPPA-256 architecture, when the Standard input size was used."}],"user_id":"61189","title":"Energy Efficient Parallel K-Means Clustering for an Intel® Hybrid Multi-Chip Package","author":[{"last_name":"Souza","full_name":"Souza, Matheus A.","first_name":"Matheus A."},{"first_name":"Lucas A.","full_name":"Maciel, Lucas A.","last_name":"Maciel"},{"last_name":"Penna","first_name":"Pedro Henrique","full_name":"Penna, Pedro Henrique"},{"first_name":"Henrique C.","full_name":"Freitas, Henrique C.","last_name":"Freitas"}],"keyword":["pc2-harp-ressources"],"publication":"2018 30th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD)","status":"public","date_created":"2020-04-06T09:41:41Z","publication_status":"published","publication_identifier":{"isbn":["9781538677698"]}}]