EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.
author: - first_name: Marius full_name: Navickas, Marius last_name: Navickas - first_name: Laisvydas full_name: Giriūnas, Laisvydas last_name: Giriūnas - first_name: Vidmantas full_name: Kalendra, Vidmantas last_name: Kalendra - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Mirosław full_name: Mączka, Mirosław last_name: Mączka - first_name: Andreas full_name: Pöppl, Andreas last_name: Pöppl - first_name: Jūras full_name: Banys, Jūras last_name: Banys - first_name: Mantas full_name: Šimėnas, Mantas last_name: Šimėnas citation: ama: Navickas M, Giriūnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics. 2020;22:8513-8521. doi:10.1039/d0cp01612h apa: Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h bibtex: '@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={10.1039/d0cp01612h}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }' chicago: 'Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.' ieee: 'M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.' mla: Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h. short: M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521. date_created: 2020-05-29T09:59:15Z date_updated: 2023-04-20T16:08:56Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '790' doi: 10.1039/d0cp01612h intvolume: ' 22' language: - iso: eng page: 8513-8521 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published status: public title: Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework type: journal_article user_id: '16199' volume: 22 year: '2020' ... --- _id: '29745' article_number: '023071' author: - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071 apa: Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071 bibtex: '@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={10.1103/physrevresearch.2.023071}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }' chicago: Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.023071. ieee: 'T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.' mla: Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071. short: T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020). date_created: 2022-02-03T15:19:32Z date_updated: 2023-04-20T16:09:49Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '790' doi: 10.1103/physrevresearch.2.023071 intvolume: ' 2' issue: '2' keyword: - General Engineering language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review Research publication_identifier: issn: - 2643-1564 publication_status: published publisher: American Physical Society (APS) status: public title: Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids type: journal_article user_id: '16199' volume: 2 year: '2020' ... --- _id: '19189' abstract: - lang: eng text: Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2. article_type: original author: - first_name: Sabuhi full_name: Badalov, Sabuhi id: '78800' last_name: Badalov orcid: 0000-0002-8481-4161 - first_name: René full_name: Wilhelm, René last_name: Wilhelm - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363 apa: Badalov, S., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363 bibtex: '@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory}, DOI={10.1002/jcc.26363}, journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930} }' chicago: Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363. ieee: 'S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363.' mla: Badalov, Sabuhi, et al. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363. short: S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930. date_created: 2020-09-09T09:16:17Z date_updated: 2023-04-21T09:47:30Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' doi: 10.1002/jcc.26363 language: - iso: eng main_file_link: - open_access: '1' url: https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363 oa: '1' page: 1921-1930 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 - 1096-987X publication_status: published publisher: Willey related_material: link: - relation: supplementary_material url: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf status: public title: Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory type: journal_article user_id: '16199' year: '2020' ... --- _id: '20770' author: - first_name: Wolf-Rüdiger full_name: Hannes, Wolf-Rüdiger id: '66789' last_name: Hannes orcid: https://orcid.org/0000-0003-1210-4838 - first_name: Torsten full_name: Meier, Torsten id: '344' last_name: Meier orcid: 0000-0001-8864-2072 citation: ama: 'Hannes W-R, Meier T. k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs. In: Betz M, Elezzabi AY, eds. Ultrafast Phenomena and Nanophotonics XXIV. Vol 11278. SPIE Proceedings. ; 2020:112780S. doi:10.1117/12.2545924' apa: Hannes, W.-R., & Meier, T. (2020). k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs. In M. Betz & A. Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIV (Vol. 11278, p. 112780S). https://doi.org/10.1117/12.2545924 bibtex: '@inproceedings{Hannes_Meier_2020, series={SPIE Proceedings}, title={k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs}, volume={11278}, DOI={10.1117/12.2545924}, booktitle={Ultrafast Phenomena and Nanophotonics XXIV}, author={Hannes, Wolf-Rüdiger and Meier, Torsten}, editor={Betz, Markus and Elezzabi, Abdulhakem Y.}, year={2020}, pages={112780S}, collection={SPIE Proceedings} }' chicago: Hannes, Wolf-Rüdiger, and Torsten Meier. “K.p-Based Multiband Simulations of Non-Degenerate Two-Photon Absorption in Bulk GaAs.” In Ultrafast Phenomena and Nanophotonics XXIV, edited by Markus Betz and Abdulhakem Y. Elezzabi, 11278:112780S. SPIE Proceedings, 2020. https://doi.org/10.1117/12.2545924. ieee: 'W.-R. Hannes and T. Meier, “k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs,” in Ultrafast Phenomena and Nanophotonics XXIV, 2020, vol. 11278, p. 112780S, doi: 10.1117/12.2545924.' mla: Hannes, Wolf-Rüdiger, and Torsten Meier. “K.p-Based Multiband Simulations of Non-Degenerate Two-Photon Absorption in Bulk GaAs.” Ultrafast Phenomena and Nanophotonics XXIV, edited by Markus Betz and Abdulhakem Y. Elezzabi, vol. 11278, 2020, p. 112780S, doi:10.1117/12.2545924. short: 'W.-R. Hannes, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIV, 2020, p. 112780S.' date_created: 2020-12-16T14:23:16Z date_updated: 2023-04-21T11:22:44Z department: - _id: '15' - _id: '170' - _id: '293' - _id: '230' - _id: '429' - _id: '35' doi: 10.1117/12.2545924 editor: - first_name: Markus full_name: Betz, Markus last_name: Betz - first_name: Abdulhakem Y. full_name: Elezzabi, Abdulhakem Y. last_name: Elezzabi intvolume: ' 11278' language: - iso: eng page: 112780S project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '54' name: TRR 142 - Project Area A - _id: '64' name: TRR 142 - Subproject A7 - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Ultrafast Phenomena and Nanophotonics XXIV publication_identifier: isbn: - '9781510633193' - '9781510633209' publication_status: published series_title: SPIE Proceedings status: public title: k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs type: conference user_id: '16199' volume: 11278 year: '2020' ... --- _id: '20682' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: https://orcid.org/0000-0002-2134-3075 - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X citation: ama: 'Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402' apa: 'Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402' bibtex: '@article{Bocchini_Eigner_Silberhorn_Schmidt_Gerstmann_2020, title={Understanding gray track formation in KTP: Ti^3+ centers studied from first principles}, volume={4}, DOI={10.1103/PhysRevMaterials.4.124402}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={124402} }' chicago: 'Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials 4 (2020): 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402.' ieee: 'A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.' mla: 'Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.' short: A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402. date_created: 2020-12-08T08:05:30Z date_updated: 2023-04-21T11:31:05Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '288' - _id: '35' - _id: '790' doi: 10.1103/PhysRevMaterials.4.124402 intvolume: ' 4' language: - iso: eng page: '124402' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: TRR 142' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' publication: Phys. Rev. Materials publisher: American Physical Society status: public title: 'Understanding gray track formation in KTP: Ti^3+ centers studied from first principles' type: journal_article user_id: '171' volume: 4 year: '2020' ... --- _id: '22266' article_number: '571787' author: - first_name: Matti full_name: Grabo, Matti id: '66520' last_name: Grabo - first_name: Christoph full_name: Staggenborg, Christoph last_name: Staggenborg - first_name: Kai Alexander full_name: Philippi, Kai Alexander last_name: Philippi - first_name: Eugeny full_name: Kenig, Eugeny id: '665' last_name: Kenig citation: ama: Grabo M, Staggenborg C, Philippi KA, Kenig E. Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System. Frontiers in Energy Research. 2020;8. doi:10.3389/fenrg.2020.571787 apa: Grabo, M., Staggenborg, C., Philippi, K. A., & Kenig, E. (2020). Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System. Frontiers in Energy Research, 8, Article 571787. https://doi.org/10.3389/fenrg.2020.571787 bibtex: '@article{Grabo_Staggenborg_Philippi_Kenig_2020, title={Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System}, volume={8}, DOI={10.3389/fenrg.2020.571787}, number={571787}, journal={Frontiers in Energy Research}, author={Grabo, Matti and Staggenborg, Christoph and Philippi, Kai Alexander and Kenig, Eugeny}, year={2020} }' chicago: Grabo, Matti, Christoph Staggenborg, Kai Alexander Philippi, and Eugeny Kenig. “Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System.” Frontiers in Energy Research 8 (2020). https://doi.org/10.3389/fenrg.2020.571787. ieee: 'M. Grabo, C. Staggenborg, K. A. Philippi, and E. Kenig, “Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System,” Frontiers in Energy Research, vol. 8, Art. no. 571787, 2020, doi: 10.3389/fenrg.2020.571787.' mla: Grabo, Matti, et al. “Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System.” Frontiers in Energy Research, vol. 8, 571787, 2020, doi:10.3389/fenrg.2020.571787. short: M. Grabo, C. Staggenborg, K.A. Philippi, E. Kenig, Frontiers in Energy Research 8 (2020). date_created: 2021-05-28T10:44:36Z date_updated: 2023-04-27T08:00:27Z department: - _id: '9' - _id: '145' doi: 10.3389/fenrg.2020.571787 intvolume: ' 8' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Frontiers in Energy Research publication_identifier: issn: - 2296-598X publication_status: published quality_controlled: '1' status: public title: Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System type: journal_article user_id: '66520' volume: 8 year: '2020' ... --- _id: '15945' article_number: '111926' author: - first_name: Steffen Rainer full_name: Tinkloh, Steffen Rainer id: '72722' last_name: Tinkloh - first_name: Tao full_name: Wu, Tao last_name: Wu - first_name: Thomas full_name: Tröster, Thomas id: '553' last_name: Tröster - first_name: Thomas full_name: Niendorf, Thomas last_name: Niendorf citation: ama: Tinkloh SR, Wu T, Tröster T, Niendorf T. A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures. Composite Structures. 2020;238. doi:10.1016/j.compstruct.2020.111926 apa: Tinkloh, S. R., Wu, T., Tröster, T., & Niendorf, T. (2020). A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures. Composite Structures, 238, Article 111926. https://doi.org/10.1016/j.compstruct.2020.111926 bibtex: '@article{Tinkloh_Wu_Tröster_Niendorf_2020, title={A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures}, volume={238}, DOI={10.1016/j.compstruct.2020.111926}, number={111926}, journal={Composite Structures}, author={Tinkloh, Steffen Rainer and Wu, Tao and Tröster, Thomas and Niendorf, Thomas}, year={2020} }' chicago: Tinkloh, Steffen Rainer, Tao Wu, Thomas Tröster, and Thomas Niendorf. “A Micromechanical-Based Finite Element Simulation of Process-Induced Residual Stresses in Metal-CFRP-Hybrid Structures.” Composite Structures 238 (2020). https://doi.org/10.1016/j.compstruct.2020.111926. ieee: 'S. R. Tinkloh, T. Wu, T. Tröster, and T. Niendorf, “A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures,” Composite Structures, vol. 238, Art. no. 111926, 2020, doi: 10.1016/j.compstruct.2020.111926.' mla: Tinkloh, Steffen Rainer, et al. “A Micromechanical-Based Finite Element Simulation of Process-Induced Residual Stresses in Metal-CFRP-Hybrid Structures.” Composite Structures, vol. 238, 111926, 2020, doi:10.1016/j.compstruct.2020.111926. short: S.R. Tinkloh, T. Wu, T. Tröster, T. Niendorf, Composite Structures 238 (2020). date_created: 2020-02-20T14:08:18Z date_updated: 2023-04-28T11:32:12Z department: - _id: '9' - _id: '321' - _id: '149' doi: 10.1016/j.compstruct.2020.111926 intvolume: ' 238' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Composite Structures publication_identifier: issn: - 0263-8223 publication_status: published quality_controlled: '1' status: public title: A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures type: journal_article user_id: '72722' volume: 238 year: '2020' ... --- _id: '23409' author: - first_name: René full_name: Bertling, René id: '30050' last_name: Bertling - first_name: Mathias full_name: Hack, Mathias last_name: Hack - first_name: Ilja full_name: Ausner, Ilja last_name: Ausner - first_name: Eugeny full_name: Kenig, Eugeny id: '665' last_name: Kenig citation: ama: 'Bertling R, Hack M, Ausner I, Kenig E. CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces. In: ; 2020.' apa: Bertling, R., Hack, M., Ausner, I., & Kenig, E. (2020). CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces. 30th European Symposium on Computer Aided Process Engineering. bibtex: '@inproceedings{Bertling_Hack_Ausner_Kenig_2020, title={CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces}, author={Bertling, René and Hack, Mathias and Ausner, Ilja and Kenig, Eugeny}, year={2020} }' chicago: Bertling, René, Mathias Hack, Ilja Ausner, and Eugeny Kenig. “CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces,” 2020. ieee: R. Bertling, M. Hack, I. Ausner, and E. Kenig, “CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces,” presented at the 30th European Symposium on Computer Aided Process Engineering, 2020. mla: Bertling, René, et al. CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces. 2020. short: 'R. Bertling, M. Hack, I. Ausner, E. Kenig, in: 2020.' conference: name: 30th European Symposium on Computer Aided Process Engineering date_created: 2021-08-16T07:29:28Z date_updated: 2023-05-01T07:53:31Z department: - _id: '9' - _id: '145' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing quality_controlled: '1' status: public title: CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces type: conference user_id: '30050' year: '2020' ... --- _id: '16277' abstract: - lang: eng 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. article_number: '194103' author: - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Marcella full_name: Iannuzzi, Marcella last_name: Iannuzzi - first_name: Mauro Del full_name: Ben, Mauro Del last_name: Ben - first_name: Vladimir V. full_name: Rybkin, Vladimir V. last_name: Rybkin - first_name: Patrick full_name: Seewald, Patrick last_name: Seewald - first_name: Frederick full_name: Stein, Frederick last_name: Stein - first_name: Teodoro full_name: Laino, Teodoro last_name: Laino - first_name: Rustam Z. full_name: Khaliullin, Rustam Z. last_name: Khaliullin - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Florian full_name: Schiffmann, Florian last_name: Schiffmann - first_name: Dorothea full_name: Golze, Dorothea last_name: Golze - first_name: Jan full_name: Wilhelm, Jan last_name: Wilhelm - first_name: Sergey full_name: Chulkov, Sergey last_name: Chulkov - first_name: Mohammad Hossein Bani-Hashemian full_name: Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian last_name: Mohammad Hossein Bani-Hashemian - first_name: Valéry full_name: Weber, Valéry last_name: Weber - first_name: Urban full_name: Borstnik, Urban last_name: Borstnik - first_name: Mathieu full_name: Taillefumier, Mathieu last_name: Taillefumier - first_name: Alice Shoshana full_name: Jakobovits, Alice Shoshana last_name: Jakobovits - first_name: Alfio full_name: Lazzaro, Alfio last_name: Lazzaro - first_name: Hans full_name: Pabst, Hans last_name: Pabst - first_name: Tiziano full_name: Müller, Tiziano last_name: Müller - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Manuel full_name: Guidon, Manuel last_name: Guidon - first_name: Samuel full_name: Andermatt, Samuel last_name: Andermatt - first_name: Nico full_name: Holmberg, Nico last_name: Holmberg - first_name: Gregory K. full_name: Schenter, Gregory K. last_name: Schenter - first_name: Anna full_name: Hehn, Anna last_name: Hehn - first_name: Augustin full_name: Bussy, Augustin last_name: Bussy - first_name: Fabian full_name: Belleflamme, Fabian last_name: Belleflamme - first_name: Gloria full_name: Tabacchi, Gloria last_name: Tabacchi - first_name: Andreas full_name: Glöß, Andreas last_name: Glöß - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Iain full_name: Bethune, Iain last_name: Bethune - first_name: Christopher J. full_name: Mundy, Christopher J. last_name: Mundy - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Matt full_name: Watkins, Matt last_name: Watkins - first_name: Joost full_name: VandeVondele, Joost last_name: VandeVondele - first_name: Matthias full_name: Krack, Matthias last_name: Krack - first_name: Jürg full_name: Hutter, Jürg last_name: Hutter citation: 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. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045' 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. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045' 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={10.1063/5.0007045}, 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} }' 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.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.' ieee: 'T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi: 10.1063/5.0007045.' mla: 'Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, 194103, 2020, doi:10.1063/5.0007045.' 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). date_created: 2020-03-10T15:12:31Z date_updated: 2023-08-02T14:56:21Z ddc: - '540' department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1063/5.0007045 external_id: arxiv: - '2003.03868' file: - access_level: closed content_type: application/pdf creator: lass date_created: 2020-05-25T15:21:56Z date_updated: 2020-05-25T15:21:56Z file_id: '17061' file_name: 5.0007045.pdf file_size: 4887650 relation: main_file success: 1 file_date_updated: 2020-05-25T15:21:56Z has_accepted_license: '1' intvolume: ' 152' issue: '19' language: - iso: eng main_file_link: - open_access: '1' url: https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true oa: '1' 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' publication: The Journal of Chemical Physics publication_status: published quality_controlled: '1' status: public title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations' type: journal_article user_id: '75963' volume: 152 year: '2020' ... --- _id: '16898' abstract: - lang: eng 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." author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: 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: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084' apa: Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084 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={10.1109/SC41405.2020.00084}, 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} }' 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 Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.' 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 Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.' mla: Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084. 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.' conference: location: Atlanta, GA, US name: 'SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)' date_created: 2020-04-28T14:44:21Z date_updated: 2023-08-02T14:55:59Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1109/SC41405.2020.00084 external_id: arxiv: - '2004.10811' language: - iso: eng main_file_link: - url: https://ieeexplore.ieee.org/document/9355245 page: 1127-1140 place: Los Alamitos, CA, USA 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' publication: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC) publisher: IEEE Computer Society quality_controlled: '1' status: public title: A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K type: conference user_id: '75963' year: '2020' ... --- _id: '21632' abstract: - lang: eng text: FPGAs have found increasing adoption in data center applications since a new generation of high-level tools have become available which noticeably reduce development time for FPGA accelerators and still provide high-quality results. There is, however, no high-level benchmark suite available, which specifically enables a comparison of FPGA architectures, programming tools, and libraries for HPC applications. To fill this gap, we have developed an OpenCL-based open-source implementation of the HPCC benchmark suite for Xilinx and Intel FPGAs. This benchmark can serve to analyze the current capabilities of FPGA devices, cards, and development tool flows, track progress over time, and point out specific difficulties for FPGA acceleration in the HPC domain. Additionally, the benchmark documents proven performance optimization patterns. We will continue optimizing and porting the benchmark for new generations of FPGAs and design tools and encourage active participation to create a valuable tool for the community. To fill this gap, we have developed an OpenCL-based open-source implementation of the HPCC benchmark suite for Xilinx and Intel FPGAs. This benchmark can serve to analyze the current capabilities of FPGA devices, cards, and development tool flows, track progress over time, and point out specific difficulties for FPGA acceleration in the HPC domain. Additionally, the benchmark documents proven performance optimization patterns. We will continue optimizing and porting the benchmark for new generations of FPGAs and design tools and encourage active participation to create a valuable tool for the community. author: - first_name: Marius full_name: Meyer, Marius id: '40778' last_name: Meyer - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Meyer M, Kenter T, Plessl C. Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. In: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC). ; 2020. doi:10.1109/h2rc51942.2020.00007' apa: Meyer, M., Kenter, T., & Plessl, C. (2020). Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC). https://doi.org/10.1109/h2rc51942.2020.00007 bibtex: '@inproceedings{Meyer_Kenter_Plessl_2020, title={Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite}, DOI={10.1109/h2rc51942.2020.00007}, booktitle={2020 IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing (H2RC)}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2020} }' chicago: Meyer, Marius, Tobias Kenter, and Christian Plessl. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” In 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020. https://doi.org/10.1109/h2rc51942.2020.00007. ieee: 'M. Meyer, T. Kenter, and C. Plessl, “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite,” 2020, doi: 10.1109/h2rc51942.2020.00007.' mla: Meyer, Marius, et al. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020, doi:10.1109/h2rc51942.2020.00007. short: 'M. Meyer, T. Kenter, C. Plessl, in: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020.' date_created: 2021-04-16T10:17:22Z date_updated: 2023-09-26T11:42:53Z department: - _id: '27' - _id: '518' doi: 10.1109/h2rc51942.2020.00007 keyword: - FPGA - OpenCL - High Level Synthesis - HPC benchmarking language: - iso: eng main_file_link: - url: https://ieeexplore.ieee.org/document/9306963 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 2020 IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing (H2RC) publication_identifier: isbn: - '9781665415927' publication_status: published quality_controlled: '1' related_material: link: - description: Official repository of the benchmark suite on GitHub relation: supplementary_material url: https://github.com/pc2/HPCC_FPGA status: public title: Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite type: conference user_id: '15278' year: '2020' ... --- _id: '12878' abstract: - lang: eng 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. article_number: '39' author: - first_name: Varadarajan full_name: Rengaraj, Varadarajan last_name: Rengaraj - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039 apa: Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039 bibtex: '@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }' chicago: Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039. ieee: 'V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.' mla: Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039. short: V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020). date_created: 2019-07-23T12:03:07Z date_updated: 2023-09-26T11:43:52Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.3390/computation8020039 external_id: arxiv: - '1907.08497' intvolume: ' 8' issue: '2' language: - iso: eng main_file_link: - open_access: '1' url: https://www.mdpi.com/2079-3197/8/2/39/pdf oa: '1' 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 publication: Computation publisher: MDPI quality_controlled: '1' status: public title: Accurate Sampling with Noisy Forces from Approximate Computing type: journal_article user_id: '15278' volume: 8 year: '2020' ... --- _id: '20695' author: - first_name: Christoph full_name: Boeddeker, Christoph id: '40767' last_name: Boeddeker - first_name: Tomohiro full_name: Nakatani, Tomohiro last_name: Nakatani - first_name: Keisuke full_name: Kinoshita, Keisuke last_name: Kinoshita - first_name: Reinhold full_name: Haeb-Umbach, Reinhold id: '242' last_name: Haeb-Umbach citation: ama: 'Boeddeker C, Nakatani T, Kinoshita K, Haeb-Umbach R. Jointly Optimal Dereverberation and Beamforming. In: ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP). ; 2020. doi:10.1109/icassp40776.2020.9054393' apa: Boeddeker, C., Nakatani, T., Kinoshita, K., & Haeb-Umbach, R. (2020). Jointly Optimal Dereverberation and Beamforming. ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP). https://doi.org/10.1109/icassp40776.2020.9054393 bibtex: '@inproceedings{Boeddeker_Nakatani_Kinoshita_Haeb-Umbach_2020, title={Jointly Optimal Dereverberation and Beamforming}, DOI={10.1109/icassp40776.2020.9054393}, booktitle={ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)}, author={Boeddeker, Christoph and Nakatani, Tomohiro and Kinoshita, Keisuke and Haeb-Umbach, Reinhold}, year={2020} }' chicago: Boeddeker, Christoph, Tomohiro Nakatani, Keisuke Kinoshita, and Reinhold Haeb-Umbach. “Jointly Optimal Dereverberation and Beamforming.” In ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP), 2020. https://doi.org/10.1109/icassp40776.2020.9054393. ieee: 'C. Boeddeker, T. Nakatani, K. Kinoshita, and R. Haeb-Umbach, “Jointly Optimal Dereverberation and Beamforming,” 2020, doi: 10.1109/icassp40776.2020.9054393.' mla: Boeddeker, Christoph, et al. “Jointly Optimal Dereverberation and Beamforming.” ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP), 2020, doi:10.1109/icassp40776.2020.9054393. short: 'C. Boeddeker, T. Nakatani, K. Kinoshita, R. Haeb-Umbach, in: ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP), 2020.' date_created: 2020-12-11T12:28:49Z date_updated: 2024-11-14T09:17:32Z ddc: - '000' department: - _id: '54' doi: 10.1109/icassp40776.2020.9054393 file: - access_level: open_access content_type: application/pdf creator: cbj date_created: 2020-12-11T12:32:44Z date_updated: 2020-12-11T12:32:44Z file_id: '20698' file_name: convBF.pdf file_size: 200127 relation: main_file file_date_updated: 2020-12-11T12:32:44Z has_accepted_license: '1' language: - iso: eng oa: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP) publication_identifier: isbn: - '9781509066315' publication_status: published status: public title: Jointly Optimal Dereverberation and Beamforming type: conference user_id: '40767' year: '2020' ... --- _id: '20580' article_type: original author: - first_name: Xuekai full_name: Ma, Xuekai id: '59416' last_name: Ma - first_name: B full_name: Berger, B last_name: Berger - first_name: M full_name: Aßmann, M last_name: Aßmann - first_name: R full_name: Driben, R last_name: Driben - first_name: Torsten full_name: Meier, Torsten id: '344' last_name: Meier orcid: 0000-0001-8864-2072 - first_name: C full_name: Schneider, C last_name: Schneider - first_name: S full_name: Höfling, S last_name: Höfling - first_name: Stefan full_name: Schumacher, Stefan id: '27271' last_name: Schumacher orcid: 0000-0003-4042-4951 citation: ama: Ma X, Berger B, Aßmann M, et al. Realization of all-optical vortex switching in exciton-polariton condensates. Nature Communications. 2020;11(1):897. doi:10.1038/s41467-020-14702-5 apa: Ma, X., Berger, B., Aßmann, M., Driben, R., Meier, T., Schneider, C., Höfling, S., & Schumacher, S. (2020). Realization of all-optical vortex switching in exciton-polariton condensates. Nature Communications, 11(1), 897. https://doi.org/10.1038/s41467-020-14702-5 bibtex: '@article{Ma_Berger_Aßmann_Driben_Meier_Schneider_Höfling_Schumacher_2020, title={Realization of all-optical vortex switching in exciton-polariton condensates}, volume={11}, DOI={10.1038/s41467-020-14702-5}, number={1}, journal={Nature Communications}, author={Ma, Xuekai and Berger, B and Aßmann, M and Driben, R and Meier, Torsten and Schneider, C and Höfling, S and Schumacher, Stefan}, year={2020}, pages={897} }' chicago: 'Ma, Xuekai, B Berger, M Aßmann, R Driben, Torsten Meier, C Schneider, S Höfling, and Stefan Schumacher. “Realization of All-Optical Vortex Switching in Exciton-Polariton Condensates.” Nature Communications 11, no. 1 (2020): 897. https://doi.org/10.1038/s41467-020-14702-5.' ieee: 'X. Ma et al., “Realization of all-optical vortex switching in exciton-polariton condensates,” Nature Communications, vol. 11, no. 1, p. 897, 2020, doi: 10.1038/s41467-020-14702-5.' mla: Ma, Xuekai, et al. “Realization of All-Optical Vortex Switching in Exciton-Polariton Condensates.” Nature Communications, vol. 11, no. 1, 2020, p. 897, doi:10.1038/s41467-020-14702-5. short: X. Ma, B. Berger, M. Aßmann, R. Driben, T. Meier, C. Schneider, S. Höfling, S. Schumacher, Nature Communications 11 (2020) 897. date_created: 2020-12-02T09:05:02Z date_updated: 2025-12-05T13:45:51Z department: - _id: '15' - _id: '170' - _id: '230' - _id: '429' - _id: '297' - _id: '705' - _id: '35' - _id: '293' doi: 10.1038/s41467-020-14702-5 external_id: pmid: - '32060289' intvolume: ' 11' issue: '1' language: - iso: eng page: '897' pmid: '1' project: - _id: '53' name: TRR 142 - _id: '54' name: TRR 142 - Project Area A - _id: '61' name: TRR 142 - Subproject A4 - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' publication: Nature Communications publication_identifier: issn: - 2041-1723 publication_status: published status: public title: Realization of all-optical vortex switching in exciton-polariton condensates type: journal_article user_id: '16199' volume: 11 year: '2020' ... --- _id: '20581' article_type: original author: - first_name: Matthias full_name: Pukrop, Matthias last_name: Pukrop - first_name: Stefan full_name: Schumacher, Stefan id: '27271' last_name: Schumacher orcid: 0000-0003-4042-4951 - first_name: Xuekai full_name: Ma, Xuekai id: '59416' last_name: Ma citation: ama: Pukrop M, Schumacher S, Ma X. Circular polarization reversal of half-vortex cores in polariton condensates. Physical Review B. 2020;101(20):205301. doi:10.1103/PhysRevB.101.205301 apa: Pukrop, M., Schumacher, S., & Ma, X. (2020). Circular polarization reversal of half-vortex cores in polariton condensates. Physical Review B, 101(20), 205301. https://doi.org/10.1103/PhysRevB.101.205301 bibtex: '@article{Pukrop_Schumacher_Ma_2020, title={Circular polarization reversal of half-vortex cores in polariton condensates}, volume={101}, DOI={10.1103/PhysRevB.101.205301}, number={20}, journal={Physical Review B}, publisher={American Physical Society}, author={Pukrop, Matthias and Schumacher, Stefan and Ma, Xuekai}, year={2020}, pages={205301} }' chicago: 'Pukrop, Matthias, Stefan Schumacher, and Xuekai Ma. “Circular Polarization Reversal of Half-Vortex Cores in Polariton Condensates.” Physical Review B 101, no. 20 (2020): 205301. https://doi.org/10.1103/PhysRevB.101.205301.' ieee: 'M. Pukrop, S. Schumacher, and X. Ma, “Circular polarization reversal of half-vortex cores in polariton condensates,” Physical Review B, vol. 101, no. 20, p. 205301, 2020, doi: 10.1103/PhysRevB.101.205301.' mla: Pukrop, Matthias, et al. “Circular Polarization Reversal of Half-Vortex Cores in Polariton Condensates.” Physical Review B, vol. 101, no. 20, American Physical Society, 2020, p. 205301, doi:10.1103/PhysRevB.101.205301. short: M. Pukrop, S. Schumacher, X. Ma, Physical Review B 101 (2020) 205301. date_created: 2020-12-02T09:08:29Z date_updated: 2025-12-05T13:52:23Z department: - _id: '170' - _id: '230' - _id: '429' - _id: '15' - _id: '705' - _id: '297' - _id: '35' doi: 10.1103/PhysRevB.101.205301 intvolume: ' 101' issue: '20' language: - iso: eng page: '205301' project: - _id: '53' name: TRR 142 - _id: '54' name: TRR 142 - Project Area A - _id: '61' name: TRR 142 - Subproject A4 - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' publication: Physical Review B publication_status: published publisher: American Physical Society status: public title: Circular polarization reversal of half-vortex cores in polariton condensates type: journal_article user_id: '16199' volume: 101 year: '2020' ... --- _id: '20583' article_type: original author: - first_name: Xuekai full_name: Ma, Xuekai id: '59416' last_name: Ma - first_name: Yaroslav V. full_name: Kartashov, Yaroslav V. last_name: Kartashov - first_name: Tingge full_name: Gao, Tingge last_name: Gao - first_name: Lluis full_name: Torner, Lluis last_name: Torner - first_name: Stefan full_name: Schumacher, Stefan id: '27271' last_name: Schumacher orcid: 0000-0003-4042-4951 citation: ama: Ma X, Kartashov YV, Gao T, Torner L, Schumacher S. Spiraling vortices in exciton-polariton condensates. Physical Review B. 2020;102(4):045309. doi:10.1103/PhysRevB.102.045309 apa: Ma, X., Kartashov, Y. V., Gao, T., Torner, L., & Schumacher, S. (2020). Spiraling vortices in exciton-polariton condensates. Physical Review B, 102(4), 045309. https://doi.org/10.1103/PhysRevB.102.045309 bibtex: '@article{Ma_Kartashov_Gao_Torner_Schumacher_2020, title={Spiraling vortices in exciton-polariton condensates}, volume={102}, DOI={10.1103/PhysRevB.102.045309}, number={4}, journal={Physical Review B}, publisher={American Physical Society}, author={Ma, Xuekai and Kartashov, Yaroslav V. and Gao, Tingge and Torner, Lluis and Schumacher, Stefan}, year={2020}, pages={045309} }' chicago: 'Ma, Xuekai, Yaroslav V. Kartashov, Tingge Gao, Lluis Torner, and Stefan Schumacher. “Spiraling Vortices in Exciton-Polariton Condensates.” Physical Review B 102, no. 4 (2020): 045309. https://doi.org/10.1103/PhysRevB.102.045309.' ieee: 'X. Ma, Y. V. Kartashov, T. Gao, L. Torner, and S. Schumacher, “Spiraling vortices in exciton-polariton condensates,” Physical Review B, vol. 102, no. 4, p. 045309, 2020, doi: 10.1103/PhysRevB.102.045309.' mla: Ma, Xuekai, et al. “Spiraling Vortices in Exciton-Polariton Condensates.” Physical Review B, vol. 102, no. 4, American Physical Society, 2020, p. 045309, doi:10.1103/PhysRevB.102.045309. short: X. Ma, Y.V. Kartashov, T. Gao, L. Torner, S. Schumacher, Physical Review B 102 (2020) 045309. date_created: 2020-12-02T09:15:30Z date_updated: 2025-12-05T13:49:47Z department: - _id: '170' - _id: '230' - _id: '429' - _id: '15' - _id: '297' - _id: '705' - _id: '35' doi: 10.1103/PhysRevB.102.045309 intvolume: ' 102' issue: '4' language: - iso: eng page: '045309' project: - _id: '53' name: TRR 142 - _id: '54' name: TRR 142 - Project Area A - _id: '61' name: TRR 142 - Subproject A4 - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' publication: Physical Review B publication_status: published publisher: American Physical Society status: public title: Spiraling vortices in exciton-polariton condensates type: journal_article user_id: '16199' volume: 102 year: '2020' ... --- _id: '29744' abstract: - lang: eng text:A hole transfer from an excited Ru unit towards graphene oxide significantly improved the photocatalytic activity of the complexes.
author: - first_name: Marta full_name: Rosenthal, Marta last_name: Rosenthal - first_name: Jörg full_name: Lindner, Jörg id: '20797' last_name: Lindner - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Armin full_name: Meier, Armin last_name: Meier - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: René full_name: Wilhelm, René last_name: Wilhelm citation: ama: Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a apa: Rosenthal, M., Lindner, J., Gerstmann, U., Meier, A., Schmidt, W. G., & Wilhelm, R. (2020). A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances, 10(70), 42930–42937. https://doi.org/10.1039/d0ra08749a bibtex: '@article{Rosenthal_Lindner_Gerstmann_Meier_Schmidt_Wilhelm_2020, title={A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide}, volume={10}, DOI={10.1039/d0ra08749a}, number={70}, journal={RSC Advances}, publisher={Royal Society of Chemistry (RSC)}, author={Rosenthal, Marta and Lindner, Jörg and Gerstmann, Uwe and Meier, Armin and Schmidt, Wolf Gero and Wilhelm, René}, year={2020}, pages={42930–42937} }' chicago: 'Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances 10, no. 70 (2020): 42930–37. https://doi.org/10.1039/d0ra08749a.' ieee: 'M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.' mla: Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a. short: M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937. date_created: 2022-02-03T15:10:50Z date_updated: 2025-12-05T14:01:30Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '286' - _id: '230' - _id: '35' - _id: '790' - _id: '27' doi: 10.1039/d0ra08749a intvolume: ' 10' issue: '70' keyword: - General Chemical Engineering - General Chemistry language: - iso: eng page: 42930-42937 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: RSC Advances publication_identifier: issn: - 2046-2069 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide type: journal_article user_id: '16199' volume: 10 year: '2020' ...