[{"citation":{"short":"M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes, P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro, T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304 (2021).","chicago":"Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental 304 (2021). https://doi.org/10.1016/j.apcatb.2021.120965.","apa":"da Silva, M. A. R., Silva, I. F., Xue, Q., Lo, B. T. W., Tarakina, N. V., Nunes, B. N., Adler, P., Sahoo, S. K., Bahnemann, D. W., López-Salas, N., Savateev, A., Ribeiro, C., Kühne, T., Antonietti, M., & Teixeira, I. F. (2021). Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental, 304, Article 120965. https://doi.org/10.1016/j.apcatb.2021.120965","ieee":"M. A. R. da Silva et al., “Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,” Applied Catalysis B: Environmental, vol. 304, Art. no. 120965, 2021, doi: 10.1016/j.apcatb.2021.120965.","ama":"da Silva MAR, Silva IF, Xue Q, et al. Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental. 2021;304. doi:10.1016/j.apcatb.2021.120965","bibtex":"@article{da Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et al._2021, title={Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst}, volume={304}, DOI={10.1016/j.apcatb.2021.120965}, number={120965}, journal={Applied Catalysis B: Environmental}, publisher={Elsevier BV}, author={da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo, Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al.}, year={2021} }","mla":"da Silva, Marcos A. R., et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental, vol. 304, 120965, Elsevier BV, 2021, doi:10.1016/j.apcatb.2021.120965."},"status":"public","_id":"33681","publisher":"Elsevier BV","volume":304,"user_id":"71051","publication":"Applied Catalysis B: Environmental","date_created":"2022-10-11T08:14:22Z","department":[{"_id":"613"}],"keyword":["Process Chemistry and Technology","General Environmental Science","Catalysis"],"type":"journal_article","publication_identifier":{"issn":["0926-3373"]},"author":[{"full_name":"da Silva, Marcos A.R.","last_name":"da Silva","first_name":"Marcos A.R."},{"full_name":"Silva, Ingrid F.","last_name":"Silva","first_name":"Ingrid F."},{"full_name":"Xue, Qi","last_name":"Xue","first_name":"Qi"},{"full_name":"Lo, Benedict T.W.","last_name":"Lo","first_name":"Benedict T.W."},{"full_name":"Tarakina, Nadezda V.","first_name":"Nadezda V.","last_name":"Tarakina"},{"full_name":"Nunes, Barbara N.","last_name":"Nunes","first_name":"Barbara N."},{"full_name":"Adler, Peter","last_name":"Adler","first_name":"Peter"},{"last_name":"Sahoo","first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K."},{"first_name":"Detlef W.","last_name":"Bahnemann","full_name":"Bahnemann, Detlef W."},{"full_name":"López-Salas, Nieves","last_name":"López-Salas","first_name":"Nieves"},{"last_name":"Savateev","first_name":"Aleksandr","full_name":"Savateev, Aleksandr"},{"full_name":"Ribeiro, Caue","last_name":"Ribeiro","first_name":"Caue"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"first_name":"Ivo F.","last_name":"Teixeira","full_name":"Teixeira, Ivo F."}],"year":"2021","title":"Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst","intvolume":" 304","date_updated":"2022-10-11T08:14:47Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"120965","doi":"10.1016/j.apcatb.2021.120965"},{"author":[{"first_name":"Lukas","last_name":"Mai","full_name":"Mai, Lukas"},{"last_name":"Maniar","first_name":"Dina","full_name":"Maniar, Dina"},{"id":"14757","first_name":"Frederik","last_name":"Zysk","full_name":"Zysk, Frederik"},{"last_name":"Schöbel","first_name":"Judith","full_name":"Schöbel, Judith"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"full_name":"Loos, Katja","first_name":"Katja","last_name":"Loos"},{"last_name":"Devi","first_name":"Anjana","full_name":"Devi, Anjana"}],"publication_identifier":{"issn":["1477-9226","1477-9234"]},"year":"2021","title":"Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum","intvolume":" 51","date_updated":"2022-10-11T08:08:35Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1039/d1dt03753f","publication":"Dalton Transactions","issue":"4","abstract":[{"lang":"eng","text":"The influence of different polymer side chains on the vapor phase infiltration with TMA is investigated and supported by DFT-calculations."}],"date_created":"2022-10-11T08:08:11Z","department":[{"_id":"613"}],"keyword":["Inorganic Chemistry"],"type":"journal_article","status":"public","publisher":"Royal Society of Chemistry (RSC)","_id":"33675","page":"1384-1394","volume":51,"user_id":"71051","citation":{"bibtex":"@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum}, volume={51}, DOI={10.1039/d1dt03753f}, number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394} }","ama":"Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions. 2021;51(4):1384-1394. doi:10.1039/d1dt03753f","mla":"Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions, vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:10.1039/d1dt03753f.","short":"L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.","chicago":"Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions 51, no. 4 (2021): 1384–94. https://doi.org/10.1039/d1dt03753f.","ieee":"L. Mai et al., “Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum,” Dalton Transactions, vol. 51, no. 4, pp. 1384–1394, 2021, doi: 10.1039/d1dt03753f.","apa":"Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., & Devi, A. (2021). Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions, 51(4), 1384–1394. https://doi.org/10.1039/d1dt03753f"}},{"quality_controlled":"1","publication":"Applied Reconfigurable Computing. Architectures, Tools, and Applications","citation":{"ieee":"A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.","apa":"Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21","chicago":"Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.","short":"A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.","mla":"Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.","bibtex":"@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }","ama":"Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21"},"type":"book_chapter","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"place":"Cham","date_created":"2022-02-21T14:22:01Z","date_updated":"2023-09-26T11:40:45Z","publication_status":"published","year":"2021","title":"Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing","status":"public","conference":{"name":"Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications"},"publication_identifier":{"issn":["0302-9743","1611-3349"],"isbn":["9783030790240","9783030790257"]},"author":[{"id":"49171","orcid":"https://orcid.org/0000-0002-0909-1178","last_name":"Ramaswami","first_name":"Arjun","full_name":"Ramaswami, Arjun"},{"full_name":"Kenter, Tobias","first_name":"Tobias","last_name":"Kenter","id":"3145"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"}],"doi":"10.1007/978-3-030-79025-7_21","user_id":"15278","_id":"29936","language":[{"iso":"eng"}],"publisher":"Springer International Publishing"},{"author":[{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"id":"53238","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","last_name":"Heske"},{"first_name":"Emil","last_name":"Prodan","full_name":"Prodan, Emil"}],"publication_identifier":{"issn":["0003-4916"]},"year":"2020","status":"public","title":"Disordered crystals from first principles II: Transport coefficients","intvolume":" 421","date_updated":"2022-01-06T06:54:10Z","_id":"19680","language":[{"iso":"eng"}],"page":"168290","volume":421,"user_id":"71692","doi":"https://doi.org/10.1016/j.aop.2020.168290","citation":{"ieee":"T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.","apa":"Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. Annals of Physics, 421, 168290. https://doi.org/10.1016/j.aop.2020.168290","short":"T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.","chicago":"Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics 421 (2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.","mla":"Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.","bibtex":"@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }","ama":"Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290"},"publication":"Annals of Physics","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"abstract":[{"lang":"eng","text":"This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures."}],"date_created":"2020-09-25T08:38:00Z","department":[{"_id":"304"}],"type":"journal_article"},{"date_created":"2020-10-01T09:19:55Z","department":[{"_id":"613"}],"keyword":["Chalcopyrite absorber","Scanning tunneling spectroscopy","Electron backscatter diffraction","Density functional theory","Surface dipole"],"type":"journal_article","citation":{"short":"A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).","chicago":"Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia 200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.","apa":"Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia, 200. https://doi.org/10.1016/j.actamat.2020.09.028","ieee":"A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.","ama":"Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028","bibtex":"@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title={Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028}, journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }","mla":"Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia, vol. 200, 2020, doi:https://doi.org/10.1016/j.actamat.2020.09.028."},"publication":"Acta Materialia","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"abstract":[{"text":"Individual grains of chalcopyrite solar cell absorbers can facet in different crystallographic directions at their surfaces. To gain a deeper understanding of the junction formation in these devices, we correlate variations in the surface facet orientation with the defect electronic properties. We use a combined analytical approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy, and electron back scatter diffraction (EBSD), where we perform these experiments on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well below 50 nm. The topography of the absorber surfaces indicates two main morphological features: micro-faceted, long basalt-like columns and their short nano-faceted terminations. Our STS results reveal that the long columns exhibit spectral signatures typical for the presence of pronounced oxidation-induced surface dipoles in conjunction with an increased density of electronic defect levels. In contrast, the nano-faceted terminations of the basalt-like columns are largely passivated in terms of electronic defect levels within the band gap region. Corresponding crystallographic data based on EBSD experiments show that the surface of the basalt-like columns can be assigned to intrinsically polar facet orientations, while the passivated terminations are assigned to non-polar planes. Ab-initio calculations suggest that the polar surfaces are more prone to oxidation and resulting O-induced defects, in comparison to non-polar planes. Our results emphasize the correlation between morphology, surface facet orientations and surface electronic properties. Furthermore, this work aids in gaining a fundamental understanding of oxidation induced lateral inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film solar cells.","lang":"eng"}],"_id":"19823","language":[{"iso":"eng"}],"volume":200,"doi":"https://doi.org/10.1016/j.actamat.2020.09.028","user_id":"71692","author":[{"last_name":"Elizabeth","first_name":"Amala","full_name":"Elizabeth, Amala"},{"first_name":"Hauke","last_name":"Conradi","full_name":"Conradi, Hauke"},{"full_name":"K. Sahoo, Sudhir","first_name":"Sudhir","last_name":"K. Sahoo"},{"first_name":"Tim","last_name":"Kodalle","full_name":"Kodalle, Tim"},{"full_name":"A. Kaufmann, Christian","first_name":"Christian","last_name":"A. Kaufmann"},{"id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne"},{"id":"71051","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein","full_name":"Mirhosseini, Hossein"},{"last_name":"Abou-Ras","first_name":"Daniel","full_name":"Abou-Ras, Daniel"},{"first_name":"Harry","last_name":"Mönig","full_name":"Mönig, Harry"}],"publication_identifier":{"issn":["1359-6454"]},"title":"Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films","status":"public","year":"2020","intvolume":" 200","date_updated":"2022-01-06T06:54:13Z"},{"status":"public","_id":"21239","publisher":"American Chemical Society","page":"10061-10069","volume":3,"user_id":"71692","citation":{"ieee":"S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020.","apa":"Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., & Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10), 10061–10069. https://doi.org/10.1021/acsaem.0c01740","mla":"Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:10.1021/acsaem.0c01740.","bibtex":"@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }","chicago":"Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.","ama":"Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740","short":"S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"author":[{"full_name":"Sahoo, Sudhir K.","last_name":"Sahoo","first_name":"Sudhir K."},{"id":"53238","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","last_name":"Heske"},{"full_name":"Antonietti, Markus","first_name":"Markus","last_name":"Antonietti"},{"full_name":"Qin, Qing","first_name":"Qing","last_name":"Qin"},{"first_name":"Martin","last_name":"Oschatz","full_name":"Oschatz, Martin"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"}],"title":"Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon","year":"2020","intvolume":" 3","date_updated":"2022-01-06T06:54:50Z","language":[{"iso":"eng"}],"doi":"10.1021/acsaem.0c01740","publication":"ACS Applied Energy Materials","issue":"10","abstract":[{"text":"The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\\%} than the Fe-based catalyst with an FE of 8.4{\\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia.","lang":"eng"}],"date_created":"2021-02-16T10:49:02Z","department":[{"_id":"304"}],"type":"journal_article"},{"volume":4,"user_id":"71692","doi":"10.1088/2515-7639/abc762","publisher":"{IOP} Publishing","_id":"21241","language":[{"iso":"eng"}],"page":"015004","intvolume":" 4","date_updated":"2022-01-06T06:54:51Z","author":[{"full_name":"Wiebeler, Hendrik","first_name":"Hendrik","last_name":"Wiebeler"},{"full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","id":"71692"},{"full_name":"Mirhosseini, S. Hossein","last_name":"Mirhosseini","first_name":"S. Hossein","orcid":"0000-0001-6179-1545","id":"71051"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"year":"2020","status":"public","title":"Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors","type":"journal_article","date_created":"2021-02-16T11:31:07Z","abstract":[{"lang":"eng","text":"In this work, a high-throughput screening of binary and ternary pnictide- and halide-based compounds is performed to identify promising p-type transparent conductors. Our investigation profits from the emergence of open-access databases based on ab-initio results. The band gap, stability, hole effective mass, and p-type dopability are employed for the materials screening and the validity of these descriptors is discussed. Among the final candidates, BaSiN2 is the most promising compound."}],"citation":{"ieee":"H. Wiebeler, R. Kormath Madam Raghupathy, S. H. Mirhosseini, and T. Kühne, “Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors,” Journal of Physics: Materials, vol. 4, no. 1, p. 015004, 2020.","apa":"Wiebeler, H., Kormath Madam Raghupathy, R., Mirhosseini, S. H., & Kühne, T. (2020). Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials, 4(1), 015004. https://doi.org/10.1088/2515-7639/abc762","mla":"Wiebeler, Hendrik, et al. “Virtual Screening of Nitrogen-, Phosphorous- and Halide-Containing Materials as p-Type Transparent Conductors.” Journal of Physics: Materials, vol. 4, no. 1, {IOP} Publishing, 2020, p. 015004, doi:10.1088/2515-7639/abc762.","bibtex":"@article{Wiebeler_Kormath Madam Raghupathy_Mirhosseini_Kühne_2020, title={Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors}, volume={4}, DOI={10.1088/2515-7639/abc762}, number={1}, journal={Journal of Physics: Materials}, publisher={{IOP} Publishing}, author={Wiebeler, Hendrik and Kormath Madam Raghupathy, Ramya and Mirhosseini, S. Hossein and Kühne, Thomas}, year={2020}, pages={015004} }","chicago":"Wiebeler, Hendrik, Ramya Kormath Madam Raghupathy, S. Hossein Mirhosseini, and Thomas Kühne. “Virtual Screening of Nitrogen-, Phosphorous- and Halide-Containing Materials as p-Type Transparent Conductors.” Journal of Physics: Materials 4, no. 1 (2020): 015004. https://doi.org/10.1088/2515-7639/abc762.","ama":"Wiebeler H, Kormath Madam Raghupathy R, Mirhosseini SH, Kühne T. Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials. 2020;4(1):015004. doi:10.1088/2515-7639/abc762","short":"H. Wiebeler, R. Kormath Madam Raghupathy, S.H. Mirhosseini, T. Kühne, Journal of Physics: Materials 4 (2020) 015004."},"publication":"Journal of Physics: Materials","issue":"1"},{"date_created":"2020-07-14T09:31:03Z","type":"journal_article","department":[{"_id":"304"}],"issue":"1","publication":"Scientific Reports","citation":{"ama":"Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1). doi:10.1038/s41598-020-62638-z","short":"S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10 (2020).","chicago":"Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.","bibtex":"@article{Kumar Sahoo_Heske_Azadi_Zhang_V Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={10.1038/s41598-020-62638-z}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V Tarakina, Nadezda and Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne, Thomas}, year={2020} }","apa":"Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V Tarakina, Nadezda , Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1). https://doi.org/10.1038/s41598-020-62638-z","mla":"Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.","ieee":"S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"_id":"17379","doi":"10.1038/s41598-020-62638-z","user_id":"71692","volume":10,"year":"2020","status":"public","title":"On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials","author":[{"first_name":"Sudhir ","last_name":"Kumar Sahoo","full_name":"Kumar Sahoo, Sudhir "},{"id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske","first_name":"Julian Joachim"},{"full_name":"Azadi, Sam","first_name":"Sam","last_name":"Azadi"},{"full_name":"Zhang, Zhenzhe ","last_name":"Zhang","first_name":"Zhenzhe "},{"last_name":"V Tarakina","first_name":" Nadezda ","full_name":"V Tarakina, Nadezda "},{"full_name":"Oschatz, Martin ","first_name":"Martin ","last_name":"Oschatz"},{"full_name":"Z. Khaliullin, Rustam ","first_name":"Rustam ","last_name":"Z. Khaliullin"},{"last_name":"Antonietti","first_name":" Markus ","full_name":"Antonietti, Markus "},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"}],"date_updated":"2022-01-06T06:53:10Z","publication_status":"published","intvolume":" 10"},{"title":" Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces","year":"2020","status":"public","author":[{"full_name":"Elizabeth, Amala","last_name":"Elizabeth","first_name":"Amala"},{"full_name":"Sahoo, Sudhir K.","last_name":"Sahoo","first_name":"Sudhir K."},{"full_name":"Lockhorn, David","first_name":"David","last_name":"Lockhorn"},{"full_name":"Timmer, Alexander","first_name":"Alexander","last_name":"Timmer"},{"last_name":"Aghdassi","first_name":"Nabi","full_name":"Aghdassi, Nabi"},{"full_name":"Zacharias, Helmut","last_name":"Zacharias","first_name":"Helmut"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"full_name":"Siebentritt, Susanne","first_name":"Susanne","last_name":"Siebentritt"},{"id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545"},{"full_name":"Mönig, Harry","last_name":"Mönig","first_name":"Harry"}],"date_updated":"2022-07-21T09:32:16Z","intvolume":" 4","page":"063401","_id":"19844","language":[{"iso":"eng"}],"publisher":"American Physical Society","user_id":"71051","doi":"10.1103/PhysRevMaterials.4.063401","volume":4,"publication":"Phys. Rev. Materials","citation":{"short":"A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401.","chicago":"Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401.","apa":"Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., Kühne, T., Siebentritt, S., Mirhosseini, H., & Mönig, H. (2020). Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys. Rev. Materials, 4, 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401","ieee":"A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.","ama":"Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401","bibtex":"@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020, title={ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi, Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini, Hossein and Mönig, Harry}, year={2020}, pages={063401} }","mla":"Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401."},"abstract":[{"text":"The defect-electronic properties of {112} microfaceted surfaces of epitaxially grown CuInSe2 thin films are investigated by scanning tunneling spectroscopy and photoelectron spectroscopy techniques after various surface treatments. The intrinsic CuInSe2 surface is found to be largely passivated in terms of electronic defect levels in the band-gap region. However, surface oxidation leads to an overall high density of defect levels in conjunction with a considerable net surface dipole, which persists even after oxide removal. Yet, a subsequent annealing under vacuum restores the initial condition. Such oxidation/reduction cycles are reversible for many times providing robust control of the surface and interface properties in these materials. Based on ab initio simulations, a mechanism where oxygen dissociatively adsorbs and subsequently diffuses to a subsurface site is proposed as the initial step of the observed dipole formation. Our results emphasize the relevance of oxidation-induced dipole effects at the thin film surface and provide a comprehensive understanding toward passivation strategies of these surfaces.","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-10-02T09:16:41Z","type":"journal_article","department":[{"_id":"304"}]},{"page":"26682-26701","_id":"21112","language":[{"iso":"eng"}],"publisher":"The Royal Society of Chemistry","user_id":"71051","doi":"10.1039/D0CP04712K","volume":22,"year":"2020","status":"public","title":"In silico investigation of Cu(In,Ga)Se2-based solar cells","author":[{"orcid":"0000-0001-6179-1545","first_name":"S. Hossein","last_name":"Mirhosseini","full_name":"Mirhosseini, S. Hossein","id":"71051"},{"id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","first_name":"Ramya"},{"last_name":"Sahoo","first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K."},{"full_name":"Wiebeler, Hendrik","last_name":"Wiebeler","first_name":"Hendrik"},{"id":"71511","last_name":"Chugh","first_name":"Manjusha","full_name":"Chugh, Manjusha"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"date_updated":"2022-07-21T09:34:02Z","intvolume":" 22","date_created":"2021-01-29T15:21:45Z","type":"journal_article","department":[{"_id":"304"}],"publication":"Phys. Chem. Chem. Phys.","citation":{"short":"S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.","chicago":"Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701. https://doi.org/10.1039/D0CP04712K.","apa":"Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., & Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701. https://doi.org/10.1039/D0CP04712K","ieee":"S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.","ama":"Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K","bibtex":"@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22}, DOI={10.1039/D0CP04712K}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701} }","mla":"Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 26682–701, doi:10.1039/D0CP04712K."},"abstract":[{"text":"Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years{,} further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments{,} computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells. Over the last few years{,} we have developed and employed advanced computational techniques to gain a better understanding of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,} we have utilized state-of-the-art data-driven science and machine learning for the development of photovoltaic materials. In this Perspective{,} we review our results along with a survey of the field.","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ama":"Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992","bibtex":"@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={10.1021/jacs.0c07992}, number={46}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and et al.}, year={2020}, pages={19570–19578} }","mla":"Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society, vol. 142, no. 46, American Chemical Society, 2020, pp. 19570–78, doi:10.1021/jacs.0c07992.","short":"M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang, E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X. Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.","chicago":"Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society 142, no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992.","apa":"Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang, H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger, I. M., & Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society, 142(46), 19570–19578. https://doi.org/10.1021/jacs.0c07992","ieee":"M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi: 10.1021/jacs.0c07992."},"volume":142,"user_id":"71051","publisher":"American Chemical Society","_id":"21240","page":"19570-19578","status":"public","department":[{"_id":"304"}],"type":"journal_article","date_created":"2021-02-16T11:28:04Z","abstract":[{"lang":"eng","text":"Rechargeable aqueous Zn-ion energy storage devices are promising candidates for next-generation energy storage technologies. However, the lack of highly reversible Zn2+-storage anode materials with low potential windows remains a primary concern. Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF) anode with high-kinetics Zn2+-storage capability. The well-organized pore channels of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups and efficient ion diffusion with a low energy barrier. The constructed PI-COF anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles). In situ Raman investigation and first-principle calculations clarify the two-step Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9 ∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1). This study demonstrates the feasibility of covalent organic framework as Zn2+-storage anodes and shows a promising prospect for constructing reliable aqueous energy storage devices."}],"publication":"Journal of the American Chemical Society","issue":"46","doi":"10.1021/jacs.0c07992","language":[{"iso":"eng"}],"intvolume":" 142","date_updated":"2022-07-21T09:38:24Z","publication_identifier":{"issn":["0002-7863"]},"author":[{"full_name":"Yu, Minghao","first_name":"Minghao","last_name":"Yu"},{"full_name":"Chandrasekhar, Naisa","last_name":"Chandrasekhar","first_name":"Naisa"},{"first_name":"Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692"},{"full_name":"Ly, Khoa Hoang","first_name":"Khoa Hoang","last_name":"Ly"},{"full_name":"Zhang, Haozhe","first_name":"Haozhe","last_name":"Zhang"},{"full_name":"Dmitrieva, Evgenia","first_name":"Evgenia","last_name":"Dmitrieva"},{"first_name":"Chaolun","last_name":"Liang","full_name":"Liang, Chaolun"},{"full_name":"Lu, Xihong","last_name":"Lu","first_name":"Xihong"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"},{"id":"71051","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"S. Hossein","full_name":"Mirhosseini, S. Hossein"},{"full_name":"Weidinger, Inez M.","first_name":"Inez M.","last_name":"Weidinger"},{"last_name":"Feng","first_name":"Xinliang","full_name":"Feng, Xinliang"}],"title":"A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices","year":"2020"},{"page":"5604-5614","_id":"17374","language":[{"iso":"eng"}],"publisher":"The Royal Society of Chemistry","user_id":"71051","doi":"10.1039/C9CP06568G","volume":22,"title":"Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy","status":"public","year":"2020","author":[{"full_name":"Ibaceta-Jaña, Josefa","last_name":"Ibaceta-Jaña","first_name":"Josefa"},{"full_name":"Muydinov, Ruslan","last_name":"Muydinov","first_name":"Ruslan"},{"full_name":"Rosado, Pamela","last_name":"Rosado","first_name":"Pamela"},{"id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545"},{"last_name":"Chugh","first_name":"Manjusha","full_name":"Chugh, Manjusha","id":"71511"},{"full_name":"Nazarenko, Olga","first_name":"Olga","last_name":"Nazarenko"},{"full_name":"Dirin, Dmitry N.","first_name":"Dmitry N.","last_name":"Dirin"},{"full_name":"Heinrich, Dirk","last_name":"Heinrich","first_name":"Dirk"},{"full_name":"Wagner, Markus R.","last_name":"Wagner","first_name":"Markus R."},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"full_name":"Szyszka, Bernd","first_name":"Bernd","last_name":"Szyszka"},{"full_name":"Kovalenko, Maksym V.","first_name":"Maksym V.","last_name":"Kovalenko"},{"full_name":"Hoffmann, Axel","last_name":"Hoffmann","first_name":"Axel"}],"date_updated":"2022-07-21T09:37:51Z","intvolume":" 22","date_created":"2020-07-14T09:10:16Z","type":"journal_article","department":[{"_id":"304"}],"publication":"Phys. Chem. Chem. Phys.","citation":{"ama":"Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G","bibtex":"@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy}, volume={22}, DOI={10.1039/C9CP06568G}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini, Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich, Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614} }","mla":"Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G.","chicago":"Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.","short":"J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.","apa":"Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko, O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko, M. V., & Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22, 5604–5614. https://doi.org/10.1039/C9CP06568G","ieee":"J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G."},"abstract":[{"lang":"eng","text":"Lead halide perovskite semiconductors providing record efficiencies of solar cells have usually mixed compositions doped in A- and X-sites to enhance the phase stability. The cubic form of formamidinium (FA) lead iodide reveals excellent opto-electronic properties but transforms at room temperature (RT) into a hexagonal structure which does not effectively absorb visible light. This metastable form and the mechanism of its stabilization by Cs+ and Br− incorporation are poorly characterized and insufficiently understood. We report here the vibrational properties of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities, and micro-Raman spectroscopy. The effects of Cs+ and Br− partial substitution are discussed. We support our results with the study of FAPbBr3 which expands the identification of vibrational modes to the previously unpublished low frequency region (<500 cm−1). Our results show that the incorporation of Cs+ and Br− leads to the coupling of the displacement of the A-site components and weakens the bonds between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3 stability can be a product of the release of tensile stresses in the Pb–X bond, which is reflected in a red-shift of the low frequency region of the Raman spectrum (<200 cm−1)."}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"author":[{"full_name":"Schöppe, Philipp","first_name":"Philipp","last_name":"Schöppe"},{"full_name":"Schönherr, Sven","first_name":"Sven","last_name":"Schönherr"},{"full_name":"Chugh, Manjusha","last_name":"Chugh","first_name":"Manjusha","id":"71511"},{"id":"71051","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein","full_name":"Mirhosseini, Hossein"},{"last_name":"Jackson","first_name":"Philip","full_name":"Jackson, Philip"},{"full_name":"Wuerz, Roland","first_name":"Roland","last_name":"Wuerz"},{"first_name":"Maurizio","last_name":"Ritzer","full_name":"Ritzer, Maurizio"},{"full_name":"Johannes, Andreas","first_name":"Andreas","last_name":"Johannes"},{"first_name":"Gema","last_name":"Martínez-Criado","full_name":"Martínez-Criado, Gema"},{"full_name":"Wisniewski, Wolfgang","last_name":"Wisniewski","first_name":"Wolfgang"},{"full_name":"Schwarz, Torsten","last_name":"Schwarz","first_name":"Torsten"},{"last_name":"T. Plass","first_name":"Christian","full_name":"T. Plass, Christian"},{"full_name":"Hafermann, Martin","last_name":"Hafermann","first_name":"Martin"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"},{"first_name":"Claudia","last_name":"S. Schnohr","full_name":"S. Schnohr, Claudia"},{"first_name":"Carsten","last_name":"Ronning","full_name":"Ronning, Carsten"}],"publication_identifier":{"issn":["2211-2855"]},"status":"public","title":"Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells","year":"2020","intvolume":" 71","date_updated":"2022-07-21T09:46:46Z","_id":"17376","language":[{"iso":"eng"}],"page":"104622","volume":71,"user_id":"71051","doi":"https://doi.org/10.1016/j.nanoen.2020.104622","citation":{"bibtex":"@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et al._2020, title={Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={https://doi.org/10.1016/j.nanoen.2020.104622}, journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh, Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer, Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang and et al.}, year={2020}, pages={104622} }","short":"P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.","ama":"Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622","chicago":"Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622.","ieee":"P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.","apa":"Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T., T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., & Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy, 71, 104622. https://doi.org/10.1016/j.nanoen.2020.104622","mla":"Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy, vol. 71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622."},"publication":"Nano Energy","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"abstract":[{"lang":"eng","text":"The record conversion efficiency of thin-film solar cells based on Cu(In,Ga)Se2 (CIGS) absorbers has exceeded 23%. Such a high performance is currently only attainable by the incorporation of heavy alkali metals like Cs into the absorber through an alkali fluoride post-deposition treatment (PDT). As the effect of the incorporated heavy alkali metals is under discussion, we investigated the local composition and microstructure of high efficiency CIGS solar cells via various high-resolution techniques in a combinatory approach. An accumulation of Cs is clearly detected at the p-n junction along with variations in the local CIGS composition, showing the formation of a beneficial secondary phase with a laterally inhomogeneous distribution. Additionally, Cs accumulations were detected at grain boundaries with a random misorientation of the adjacent grains where a reduced Cu concentration and increased In and Se concentrations are detected. No accumulation was found at Σ3 twin boundaries as well as the grain interior. These experimental findings are in excellent agreement with complementary ab-initio calculations, demonstrating that the grain boundaries are passivated by the presence of Cs. Further, it is unlikely that Cs with its large ionic radius is incorporated into the CIGS grains where it would cause detrimental defects."}],"date_created":"2020-07-14T09:15:14Z","department":[{"_id":"304"}],"type":"journal_article"},{"date_created":"2022-12-09T12:09:29Z","keyword":["Multidisciplinary"],"type":"journal_article","issue":"17","publication":"Science Advances","abstract":[{"lang":"eng","text":"Energy flow in the hydrogen bonding network of water is traced by resonant terahertz excitation and off-resonant optical probing."}],"language":[{"iso":"eng"}],"doi":"10.1126/sciadv.aay7074","publication_identifier":{"issn":["2375-2548"]},"author":[{"id":"60250","last_name":"Elgabarty","first_name":"Hossam","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam"},{"last_name":"Kampfrath","first_name":"Tobias","full_name":"Kampfrath, Tobias"},{"last_name":"Bonthuis","first_name":"Douwe Jan","full_name":"Bonthuis, Douwe Jan"},{"full_name":"Balos, Vasileios","last_name":"Balos","first_name":"Vasileios"},{"last_name":"Kaliannan","first_name":"Naveen Kumar","full_name":"Kaliannan, Naveen Kumar"},{"full_name":"Loche, Philip","first_name":"Philip","last_name":"Loche"},{"last_name":"Netz","first_name":"Roland R.","full_name":"Netz, Roland R."},{"last_name":"Wolf","first_name":"Martin","full_name":"Wolf, Martin"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Sajadi, Mohsen","last_name":"Sajadi","first_name":"Mohsen"}],"title":"Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation","year":"2020","intvolume":" 6","date_updated":"2022-12-09T12:20:59Z","publication_status":"published","citation":{"short":"H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T. Kühne, M. Sajadi, Science Advances 6 (2020).","chicago":"Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074.","ieee":"H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020, doi: 10.1126/sciadv.aay7074.","apa":"Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., Netz, R. R., Wolf, M., Kühne, T., & Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17). https://doi.org/10.1126/sciadv.aay7074","bibtex":"@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_Kühne_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science (AAAS)}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2020} }","ama":"Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074","mla":"Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science (AAAS), 2020, doi:10.1126/sciadv.aay7074."},"_id":"34302","publisher":"American Association for the Advancement of Science (AAAS)","volume":6,"user_id":"60250","status":"public"},{"publication_identifier":{"issn":["1463-9076","1463-9084"]},"author":[{"orcid":"0000-0002-4945-1481","first_name":"Hossam","last_name":"Elgabarty","full_name":"Elgabarty, Hossam","id":"60250"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"}],"title":"Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences","year":"2020","intvolume":" 22","date_updated":"2022-12-09T12:21:13Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1039/c9cp06960g","publication":"Physical Chemistry Chemical Physics","issue":"19","abstract":[{"lang":"eng","text":"\r\n\t\t\t\t\t\tAb initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.
"}],"date_created":"2022-12-09T12:08:32Z","type":"journal_article","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"status":"public","publisher":"Royal Society of Chemistry (RSC)","_id":"34301","page":"10397-10411","volume":22,"user_id":"60250","citation":{"mla":"Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.” Physical Chemistry Chemical Physics, vol. 22, no. 19, Royal Society of Chemistry (RSC), 2020, pp. 10397–411, doi:10.1039/c9cp06960g.","ama":"Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g","bibtex":"@article{Elgabarty_Kühne_2020, title={Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences}, volume={22}, DOI={10.1039/c9cp06960g}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Elgabarty, Hossam and Kühne, Thomas}, year={2020}, pages={10397–10411} }","apa":"Elgabarty, H., & Kühne, T. (2020). Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics, 22(19), 10397–10411. https://doi.org/10.1039/c9cp06960g","ieee":"H. Elgabarty and T. Kühne, “Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences,” Physical Chemistry Chemical Physics, vol. 22, no. 19, pp. 10397–10411, 2020, doi: 10.1039/c9cp06960g.","chicago":"Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.” Physical Chemistry Chemical Physics 22, no. 19 (2020): 10397–411. https://doi.org/10.1039/c9cp06960g.","short":"H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411."}},{"publication_identifier":{"issn":["0169-4332"]},"author":[{"first_name":"I.","last_name":"Majumdar","full_name":"Majumdar, I."},{"last_name":"Sahoo","first_name":"S.K.","full_name":"Sahoo, S.K."},{"first_name":"V.","last_name":"Parvan","full_name":"Parvan, V."},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","first_name":"Hossein","orcid":"0000-0001-6179-1545"},{"full_name":"Chacko, B.","last_name":"Chacko","first_name":"B."},{"full_name":"Wang, Y.","first_name":"Y.","last_name":"Wang"},{"full_name":"Greiner, D.","last_name":"Greiner","first_name":"D."},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Schlatmann, R.","first_name":"R.","last_name":"Schlatmann"},{"full_name":"Lauermann, I.","first_name":"I.","last_name":"Lauermann"}],"title":"Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study","year":"2020","intvolume":" 538","publication_status":"published","date_updated":"2022-10-10T08:13:14Z","language":[{"iso":"eng"}],"article_number":"148085","doi":"10.1016/j.apsusc.2020.148085","publication":"Applied Surface Science","date_created":"2022-10-10T08:12:36Z","department":[{"_id":"613"}],"keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"type":"journal_article","status":"public","publisher":"Elsevier BV","_id":"33646","volume":538,"user_id":"71051","citation":{"chicago":"Majumdar, I., S.K. Sahoo, V. Parvan, Hossein Mirhosseini, B. Chacko, Y. Wang, D. Greiner, Thomas Kühne, R. Schlatmann, and I. Lauermann. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science 538 (2020). https://doi.org/10.1016/j.apsusc.2020.148085.","short":"I. Majumdar, S.K. Sahoo, V. Parvan, H. Mirhosseini, B. Chacko, Y. Wang, D. Greiner, T. Kühne, R. Schlatmann, I. Lauermann, Applied Surface Science 538 (2020).","apa":"Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang, Y., Greiner, D., Kühne, T., Schlatmann, R., & Lauermann, I. (2020). Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science, 538, Article 148085. https://doi.org/10.1016/j.apsusc.2020.148085","ieee":"I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,” Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi: 10.1016/j.apsusc.2020.148085.","ama":"Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science. 2020;538. doi:10.1016/j.apsusc.2020.148085","bibtex":"@article{Majumdar_Sahoo_Parvan_Mirhosseini_Chacko_Wang_Greiner_Kühne_Schlatmann_Lauermann_2020, title={Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study}, volume={538}, DOI={10.1016/j.apsusc.2020.148085}, number={148085}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Majumdar, I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I.}, year={2020} }","mla":"Majumdar, I., et al. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science, vol. 538, 148085, Elsevier BV, 2020, doi:10.1016/j.apsusc.2020.148085."}},{"status":"public","page":"497-505","publisher":"Elsevier BV","_id":"33647","user_id":"71051","volume":172,"citation":{"short":"J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505.","chicago":"Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2020): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.","ieee":"J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2020, doi: 10.1016/j.carbon.2020.10.047.","apa":"Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt, J., Antonietti, M., & López-Salas, N. (2020). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047","bibtex":"@article{Kossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={10.1016/j.carbon.2020.10.047}, journal={Carbon}, publisher={Elsevier BV}, author={Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2020}, pages={497–505} }","ama":"Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2020;172:497-505. doi:10.1016/j.carbon.2020.10.047","mla":"Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon, vol. 172, Elsevier BV, 2020, pp. 497–505, doi:10.1016/j.carbon.2020.10.047."},"year":"2020","title":"Guanine condensates as covalent materials and the concept of cryptopores","publication_identifier":{"issn":["0008-6223"]},"author":[{"first_name":"Janina","last_name":"Kossmann","full_name":"Kossmann, Janina"},{"full_name":"Piankova, Diana","last_name":"Piankova","first_name":"Diana"},{"last_name":"Tarakina","first_name":"Nadezda V.","full_name":"Tarakina, Nadezda V."},{"id":"53238","last_name":"Heske","first_name":"Julian Joachim","full_name":"Heske, Julian Joachim"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"last_name":"Schmidt","first_name":"Johannes","full_name":"Schmidt, Johannes"},{"last_name":"Antonietti","first_name":"Markus","full_name":"Antonietti, Markus"},{"last_name":"López-Salas","first_name":"Nieves","full_name":"López-Salas, Nieves"}],"publication_status":"published","date_updated":"2022-10-10T08:13:47Z","intvolume":" 172","language":[{"iso":"eng"}],"doi":"10.1016/j.carbon.2020.10.047","publication":"Carbon","date_created":"2022-10-10T08:13:31Z","keyword":["General Chemistry","General Materials Science"],"type":"journal_article","department":[{"_id":"613"}]},{"type":"journal_article","keyword":["Spectroscopy","Condensed Matter Physics","Instrumentation","Radiation"],"department":[{"_id":"35"},{"_id":"306"}],"date_created":"2023-01-30T17:40:53Z","publication":"Structural Dynamics","issue":"3","doi":"10.1063/4.0000008","article_number":"034101","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2023-01-31T08:23:35Z","intvolume":" 7","title":"Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction","year":"2020","author":[{"first_name":"Jure","last_name":"Gujt","full_name":"Gujt, Jure"},{"full_name":"Zimmer, Peter","last_name":"Zimmer","first_name":"Peter"},{"full_name":"Zysk, Frederik","first_name":"Frederik","last_name":"Zysk","id":"14757"},{"full_name":"Süß, Vicky","last_name":"Süß","first_name":"Vicky"},{"full_name":"Felser, Claudia","last_name":"Felser","first_name":"Claudia"},{"id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076","first_name":"Matthias"},{"id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne"}],"publication_identifier":{"issn":["2329-7778"]},"citation":{"ama":"Gujt J, Zimmer P, Zysk F, et al. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics. 2020;7(3). doi:10.1063/4.0000008","bibtex":"@article{Gujt_Zimmer_Zysk_Süß_Felser_Bauer_Kühne_2020, title={Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction}, volume={7}, DOI={10.1063/4.0000008}, number={3034101}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Gujt, Jure and Zimmer, Peter and Zysk, Frederik and Süß, Vicky and Felser, Claudia and Bauer, Matthias and Kühne, Thomas}, year={2020} }","mla":"Gujt, Jure, et al. “Water Structure near the Surface of Weyl Semimetals as Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics, vol. 7, no. 3, 034101, AIP Publishing, 2020, doi:10.1063/4.0000008.","chicago":"Gujt, Jure, Peter Zimmer, Frederik Zysk, Vicky Süß, Claudia Felser, Matthias Bauer, and Thomas Kühne. “Water Structure near the Surface of Weyl Semimetals as Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics 7, no. 3 (2020). https://doi.org/10.1063/4.0000008.","short":"J. Gujt, P. Zimmer, F. Zysk, V. Süß, C. Felser, M. Bauer, T. Kühne, Structural Dynamics 7 (2020).","apa":"Gujt, J., Zimmer, P., Zysk, F., Süß, V., Felser, C., Bauer, M., & Kühne, T. (2020). Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics, 7(3), Article 034101. https://doi.org/10.1063/4.0000008","ieee":"J. Gujt et al., “Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction,” Structural Dynamics, vol. 7, no. 3, Art. no. 034101, 2020, doi: 10.1063/4.0000008."},"user_id":"27611","volume":7,"publisher":"AIP Publishing","_id":"41024","status":"public"},{"status":"public","has_accepted_license":"1","_id":"16277","volume":152,"user_id":"75963","ddc":["540"],"citation":{"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.","short":"T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).","ama":"Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi: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.","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","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."},"file_date_updated":"2020-05-25T15:21:56Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"32","grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","external_id":{"arxiv":["2003.03868"]},"oa":"1","author":[{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"full_name":"Iannuzzi, Marcella","last_name":"Iannuzzi","first_name":"Marcella"},{"first_name":"Mauro Del","last_name":"Ben","full_name":"Ben, Mauro Del"},{"full_name":"Rybkin, Vladimir V.","first_name":"Vladimir V.","last_name":"Rybkin"},{"last_name":"Seewald","first_name":"Patrick","full_name":"Seewald, Patrick"},{"last_name":"Stein","first_name":"Frederick","full_name":"Stein, Frederick"},{"first_name":"Teodoro","last_name":"Laino","full_name":"Laino, Teodoro"},{"full_name":"Khaliullin, Rustam Z.","first_name":"Rustam Z.","last_name":"Khaliullin"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"last_name":"Schiffmann","first_name":"Florian","full_name":"Schiffmann, Florian"},{"first_name":"Dorothea","last_name":"Golze","full_name":"Golze, Dorothea"},{"first_name":"Jan","last_name":"Wilhelm","full_name":"Wilhelm, Jan"},{"full_name":"Chulkov, Sergey","last_name":"Chulkov","first_name":"Sergey"},{"last_name":"Mohammad Hossein Bani-Hashemian","first_name":"Mohammad Hossein Bani-Hashemian","full_name":"Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian"},{"full_name":"Weber, Valéry","last_name":"Weber","first_name":"Valéry"},{"first_name":"Urban","last_name":"Borstnik","full_name":"Borstnik, Urban"},{"last_name":"Taillefumier","first_name":"Mathieu","full_name":"Taillefumier, Mathieu"},{"full_name":"Jakobovits, Alice Shoshana","first_name":"Alice Shoshana","last_name":"Jakobovits"},{"full_name":"Lazzaro, Alfio","last_name":"Lazzaro","first_name":"Alfio"},{"first_name":"Hans","last_name":"Pabst","full_name":"Pabst, Hans"},{"last_name":"Müller","first_name":"Tiziano","full_name":"Müller, Tiziano"},{"full_name":"Schade, Robert","last_name":"Schade","orcid":"0000-0002-6268-539","first_name":"Robert","id":"75963"},{"full_name":"Guidon, Manuel","last_name":"Guidon","first_name":"Manuel"},{"full_name":"Andermatt, Samuel","last_name":"Andermatt","first_name":"Samuel"},{"full_name":"Holmberg, Nico","first_name":"Nico","last_name":"Holmberg"},{"full_name":"Schenter, Gregory K.","last_name":"Schenter","first_name":"Gregory K."},{"first_name":"Anna","last_name":"Hehn","full_name":"Hehn, Anna"},{"full_name":"Bussy, Augustin","last_name":"Bussy","first_name":"Augustin"},{"full_name":"Belleflamme, Fabian","last_name":"Belleflamme","first_name":"Fabian"},{"last_name":"Tabacchi","first_name":"Gloria","full_name":"Tabacchi, Gloria"},{"last_name":"Glöß","first_name":"Andreas","full_name":"Glöß, Andreas"},{"id":"24135","full_name":"Lass, Michael","first_name":"Michael","last_name":"Lass","orcid":"0000-0002-5708-7632"},{"first_name":"Iain","last_name":"Bethune","full_name":"Bethune, Iain"},{"first_name":"Christopher J.","last_name":"Mundy","full_name":"Mundy, Christopher J."},{"last_name":"Plessl","first_name":"Christian","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"last_name":"Watkins","first_name":"Matt","full_name":"Watkins, Matt"},{"last_name":"VandeVondele","first_name":"Joost","full_name":"VandeVondele, Joost"},{"last_name":"Krack","first_name":"Matthias","full_name":"Krack, Matthias"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"}],"year":"2020","title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","intvolume":" 152","publication_status":"published","date_updated":"2023-08-02T14:56:21Z","language":[{"iso":"eng"}],"article_number":"194103","main_file_link":[{"url":"https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true","open_access":"1"}],"doi":"10.1063/5.0007045","publication":"The Journal of Chemical Physics","issue":"19","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."}],"date_created":"2020-03-10T15:12:31Z","file":[{"creator":"lass","date_created":"2020-05-25T15:21:56Z","date_updated":"2020-05-25T15:21:56Z","relation":"main_file","access_level":"closed","file_size":4887650,"file_name":"5.0007045.pdf","success":1,"content_type":"application/pdf","file_id":"17061"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"journal_article"},{"citation":{"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.","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} }","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","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.","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","short":"M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.","chicago":"Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In 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."},"quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"grant_number":"PL 595/2-1 / 320898746","_id":"32","name":"Performance and Efficiency in HPC with Custom Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"arxiv":["2004.10811"]},"place":"Los Alamitos, CA, USA","status":"public","conference":{"name":"SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","location":"Atlanta, GA, US"},"page":"1127-1140","publisher":"IEEE Computer Society","_id":"16898","user_id":"75963","publication":"Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","abstract":[{"text":"Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance computing resources. To perform these quantum-mechanical DFT\r\ncalculations on complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional cubic scaling methods are required. In this work, we\r\ntake up the idea of the submatrix method and apply it to the DFT computations\r\nin the software package CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed, large, sparse matrices into computations on\r\nlocal, much smaller and nearly dense matrices. This allows us to exploit the\r\nfull floating-point performance of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality and performance of our implementation\r\nand show how it can be accelerated with GPUs and FPGAs.","lang":"eng"}],"date_created":"2020-04-28T14:44:21Z","type":"conference","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"title":"A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K","year":"2020","author":[{"id":"24135","last_name":"Lass","first_name":"Michael","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael"},{"id":"75963","full_name":"Schade, Robert","first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-539"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"}],"date_updated":"2023-08-02T14:55:59Z","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9355245"}],"language":[{"iso":"eng"}],"doi":"10.1109/SC41405.2020.00084"}]