[{"citation":{"chicago":"Rezat, Sara, and Helmuth Feilke. “Erklärtexte lesen und schreiben. Basisartikel.” Praxis Deutsch 285, 2021, 4–13.","apa":"Rezat, S., & Feilke, H. (2021). Erklärtexte lesen und schreiben. Basisartikel. Praxis Deutsch 285, 4–13.","ama":"Rezat S, Feilke H. Erklärtexte lesen und schreiben. Basisartikel. Praxis Deutsch 285. Published online 2021:4-13.","bibtex":"@article{Rezat_Feilke_2021, title={Erklärtexte lesen und schreiben. Basisartikel}, journal={Praxis Deutsch 285}, author={Rezat, Sara and Feilke, Helmuth}, year={2021}, pages={4–13} }","mla":"Rezat, Sara, and Helmuth Feilke. “Erklärtexte lesen und schreiben. Basisartikel.” Praxis Deutsch 285, 2021, pp. 4–13.","short":"S. Rezat, H. Feilke, Praxis Deutsch 285 (2021) 4–13.","ieee":"S. Rezat and H. Feilke, “Erklärtexte lesen und schreiben. Basisartikel,” Praxis Deutsch 285, pp. 4–13, 2021."},"type":"journal_article","year":"2021","page":"4-13","language":[{"iso":"ger"}],"_id":"33590","date_updated":"2022-10-09T20:58:10Z","status":"public","date_created":"2022-10-09T20:58:04Z","author":[{"id":"58338","last_name":"Rezat","full_name":"Rezat, Sara","first_name":"Sara"},{"first_name":"Helmuth","full_name":"Feilke, Helmuth","last_name":"Feilke"}],"publication":"Praxis Deutsch 285","department":[{"_id":"463"}],"title":"Erklärtexte lesen und schreiben. Basisartikel","user_id":"49063"},{"abstract":[{"lang":"eng","text":"The origin of strong interactions between water molecules and porous C2N surfaces is investigated by using a combination of model materials, volumetric physisorption measurements, solid-state NMR spectroscopy, and DFT calculations."}],"user_id":"71051","publication":"Journal of Materials Chemistry A","keyword":["General Materials Science","Renewable Energy","Sustainability and the Environment","General Chemistry"],"author":[{"first_name":"Julian Joachim","full_name":"Heske, Julian Joachim","last_name":"Heske","id":"53238"},{"last_name":"Walczak","full_name":"Walczak, Ralf","first_name":"Ralf"},{"last_name":"Epping","first_name":"Jan D.","full_name":"Epping, Jan D."},{"first_name":"Sol","full_name":"Youk, Sol","last_name":"Youk"},{"full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K.","last_name":"Sahoo"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Oschatz","full_name":"Oschatz, Martin","first_name":"Martin"}],"publisher":"Royal Society of Chemistry (RSC)","volume":9,"date_created":"2022-10-10T08:08:53Z","status":"public","_id":"33643","intvolume":" 9","issue":"39","page":"22563-22572","citation":{"bibtex":"@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021, title={When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials}, volume={9}, DOI={10.1039/d1ta05122a}, number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin}, year={2021}, pages={22563–22572} }","mla":"Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:10.1039/d1ta05122a.","ama":"Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials. Journal of Materials Chemistry A. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a","apa":"Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti, M., Kühne, T., & Oschatz, M. (2021). When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials. Journal of Materials Chemistry A, 9(39), 22563–22572. https://doi.org/10.1039/d1ta05122a","chicago":"Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.","ieee":"J. J. Heske et al., “When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials,” Journal of Materials Chemistry A, vol. 9, no. 39, pp. 22563–22572, 2021, doi: 10.1039/d1ta05122a.","short":"J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti, T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572."},"year":"2021","type":"journal_article","title":"When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials","department":[{"_id":"613"}],"publication_identifier":{"issn":["2050-7488","2050-7496"]},"publication_status":"published","date_updated":"2022-10-10T08:09:44Z","doi":"10.1039/d1ta05122a","language":[{"iso":"eng"}]},{"publication_identifier":{"issn":["2045-2322"]},"publication_status":"published","department":[{"_id":"613"}],"title":"Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy","language":[{"iso":"eng"}],"doi":"10.1038/s41598-021-81635-4","date_updated":"2022-10-10T08:12:16Z","date_created":"2022-10-10T08:12:00Z","status":"public","volume":11,"publication":"Scientific Reports","keyword":["Multidisciplinary"],"publisher":"Springer Science and Business Media LLC","author":[{"last_name":"Ojha","full_name":"Ojha, Deepak","first_name":"Deepak"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"user_id":"71051","abstract":[{"text":"AbstractVibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and dynamics of interfacial systems. In the present work, we provide a simple recipe, based on a narrowband IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional vSFG spectrum of water molecules at the air–water interface. Using this technique, to study the time-dependent spectral evolution of hydrogen-bonded and free water molecules, we demonstrate that at the interface, the vibrational spectral dynamics of the free OH bond is faster than that of the bonded OH mode.","lang":"eng"}],"year":"2021","type":"journal_article","citation":{"ieee":"D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy,” Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi: 10.1038/s41598-021-81635-4.","short":"D. Ojha, T. Kühne, Scientific Reports 11 (2021).","bibtex":"@article{Ojha_Kühne_2021, title={Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy}, volume={11}, DOI={10.1038/s41598-021-81635-4}, number={12456}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Ojha, Deepak and Kühne, Thomas}, year={2021} }","mla":"Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports, vol. 11, no. 1, 2456, Springer Science and Business Media LLC, 2021, doi:10.1038/s41598-021-81635-4.","chicago":"Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4.","apa":"Ojha, D., & Kühne, T. (2021). Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports, 11(1), Article 2456. https://doi.org/10.1038/s41598-021-81635-4","ama":"Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4"},"issue":"1","article_number":"2456","_id":"33645","intvolume":" 11"},{"publication":"The Journal of Physical Chemistry A","keyword":["Physical and Theoretical Chemistry"],"publisher":"American Chemical Society (ACS)","author":[{"full_name":"Pylaeva, Svetlana","first_name":"Svetlana","id":"78888","last_name":"Pylaeva"},{"full_name":"Marx, Patrick","first_name":"Patrick","last_name":"Marx"},{"full_name":"Singh, Gurjot","first_name":"Gurjot","last_name":"Singh"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Roemelt, Michael","first_name":"Michael","last_name":"Roemelt"},{"first_name":"Hossam","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","id":"60250"}],"volume":125,"date_created":"2022-10-10T08:10:52Z","status":"public","user_id":"71051","page":"867-874","citation":{"bibtex":"@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125}, DOI={10.1021/acs.jpca.0c11296}, number={3}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh, Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021}, pages={867–874} }","mla":"Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296.","ama":"Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296","apa":"Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., & Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A, 125(3), 867–874. https://doi.org/10.1021/acs.jpca.0c11296","chicago":"Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74. https://doi.org/10.1021/acs.jpca.0c11296.","ieee":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi: 10.1021/acs.jpca.0c11296.","short":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874."},"type":"journal_article","year":"2021","intvolume":" 125","_id":"33644","issue":"3","department":[{"_id":"613"}],"publication_identifier":{"issn":["1089-5639","1520-5215"]},"publication_status":"published","title":"Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids","language":[{"iso":"eng"}],"date_updated":"2022-10-10T08:11:18Z","doi":"10.1021/acs.jpca.0c11296"},{"department":[{"_id":"613"}],"publication_status":"published","publication_identifier":{"issn":["2513-0390","2513-0390"]},"title":"Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo","language":[{"iso":"eng"}],"date_updated":"2022-10-10T08:15:37Z","doi":"10.1002/adts.202000269","publication":"Advanced Theory and Simulations","keyword":["Multidisciplinary","Modeling and Simulation","Numerical Analysis","Statistics and Probability"],"publisher":"Wiley","author":[{"full_name":"Kessler, Jan","orcid":"0000-0002-8705-6992","first_name":"Jan","id":"65425","last_name":"Kessler"},{"first_name":"Francesco","full_name":"Calcavecchia, Francesco","last_name":"Calcavecchia"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"}],"date_created":"2022-10-10T08:15:23Z","status":"public","volume":4,"user_id":"71051","citation":{"mla":"Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations, vol. 4, no. 4, 2000269, Wiley, 2021, doi:10.1002/adts.202000269.","bibtex":"@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={10.1002/adts.202000269}, number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley}, author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021} }","chicago":"Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269.","apa":"Kessler, J., Calcavecchia, F., & Kühne, T. (2021). Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations, 4(4), Article 2000269. https://doi.org/10.1002/adts.202000269","ama":"Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4). doi:10.1002/adts.202000269","ieee":"J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo,” Advanced Theory and Simulations, vol. 4, no. 4, Art. no. 2000269, 2021, doi: 10.1002/adts.202000269.","short":"J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021)."},"year":"2021","type":"journal_article","intvolume":" 4","_id":"33649","issue":"4","article_number":"2000269"},{"title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions","department":[{"_id":"613"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"publication_status":"published","date_updated":"2022-10-10T08:14:57Z","doi":"10.1063/5.0037319","language":[{"iso":"eng"}],"user_id":"71051","publication":"The Journal of Chemical Physics","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"author":[{"first_name":"Alireza","full_name":"Ghasemi, Alireza","last_name":"Ghasemi","id":"77282"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"}],"publisher":"AIP Publishing","date_created":"2022-10-10T08:14:44Z","status":"public","volume":154,"intvolume":" 154","_id":"33648","issue":"7","article_number":"074107","citation":{"bibtex":"@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7074107}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi, Alireza and Kühne, Thomas}, year={2021} }","mla":"Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics, vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319.","chicago":"Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.","ama":"Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7). doi:10.1063/5.0037319","apa":"Ghasemi, A., & Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), Article 074107. https://doi.org/10.1063/5.0037319","ieee":"A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.","short":"A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021)."},"type":"journal_article","year":"2021"},{"user_id":"71051","abstract":[{"text":"Abstract\r\n Dual-ion batteries are considered to be an emerging viable energy storage technology owing to their safety, high power capability, low cost, and scalability. Intercalation of anions into a graphite positive electrode provides high operating voltage and improved energy density to such dual-ion batteries. In this work, we have performed a combinatorial study of graphite intercalation compounds considering four anions, namely hexafluorophosphate (PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n ), perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n ), bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide (TFSI−), via first-principles calculations. The structural properties and energetics of the intercalation compounds are compared based on different sizes, geometries, and the physical and chemical properties of the intercalated anions. The staging mechanism of anion intercalation into graphite and the specific capacities, and voltage profiles of the intercalated compounds are investigated. A comparison regarding battery electrochemistry is also done with available experimental observations. Our calculated intercalation energies and voltage profiles show that the initial anion intercalation into graphite is less favorable than subsequent ones for all the anions considered in this study. Although the effect of the size of anions in a graphite cathode on various properties of the intercalated compounds is not as significant as the size of cations in a graphite anode, some distinction between the studied anions can still be made. Among the studied anions, the intercalation compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n anions cause relatively small structural deformations of the graphite and have the highest oxidative ability, highest onset voltage, and highest diffusion barrier along the graphene sheets. The overall small diffusion barriers of the anions within graphite explain the high rate capability of dual-ion batteries.","lang":"eng"}],"volume":8,"status":"public","date_created":"2022-10-10T08:22:50Z","publisher":"IOP Publishing","author":[{"full_name":"Chugh, Manjusha","first_name":"Manjusha","id":"71511","last_name":"Chugh"},{"last_name":"Jain","first_name":"Mitisha","full_name":"Jain, Mitisha"},{"last_name":"Wang","first_name":"Gang","full_name":"Wang, Gang"},{"last_name":"Nia","full_name":"Nia, Ali Shaygan","first_name":"Ali Shaygan"},{"first_name":"Hossein","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","id":"71051"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"publication":"Materials Research Express","keyword":["Metals and Alloys","Polymers and Plastics","Surfaces","Coatings and Films","Biomaterials","Electronic","Optical and Magnetic Materials"],"article_number":"085502","issue":"8","intvolume":" 8","_id":"33655","citation":{"ieee":"M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.","short":"M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).","bibtex":"@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965}, number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }","mla":"Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP Publishing, 2021, doi:10.1088/2053-1591/ac1965.","chicago":"Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.","apa":"Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965","ama":"Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965"},"year":"2021","type":"journal_article","title":"A combinatorial study of electrochemical anion intercalation into graphite","publication_status":"published","publication_identifier":{"issn":["2053-1591"]},"department":[{"_id":"613"}],"doi":"10.1088/2053-1591/ac1965","date_updated":"2022-10-10T08:23:07Z","language":[{"iso":"eng"}]},{"issue":"10","article_number":"1212","intvolume":" 12","_id":"33658","type":"journal_article","citation":{"short":"P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).","ieee":"P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase,” Micromachines, vol. 12, no. 10, Art. no. 1212, 2021, doi: 10.3390/mi12101212.","chicago":"Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.","ama":"Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212","apa":"Partovi-Azar, P., & Kühne, T. (2021). Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article 1212. https://doi.org/10.3390/mi12101212","bibtex":"@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={10.3390/mi12101212}, number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar, Pouya and Kühne, Thomas}, year={2021} }","mla":"Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines, vol. 12, no. 10, 1212, MDPI AG, 2021, doi:10.3390/mi12101212."},"year":"2021","user_id":"71051","abstract":[{"lang":"eng","text":"We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks."}],"status":"public","date_created":"2022-10-10T08:24:47Z","volume":12,"author":[{"first_name":"Pouya","full_name":"Partovi-Azar, Pouya","last_name":"Partovi-Azar"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"publisher":"MDPI AG","publication":"Micromachines","keyword":["Electrical and Electronic Engineering","Mechanical Engineering","Control and Systems Engineering"],"doi":"10.3390/mi12101212","date_updated":"2022-10-10T08:24:57Z","language":[{"iso":"eng"}],"title":"Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase","publication_identifier":{"issn":["2072-666X"]},"publication_status":"published","department":[{"_id":"613"}]},{"intvolume":" 125","_id":"33651","issue":"25","type":"journal_article","citation":{"bibtex":"@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021, title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={10.1021/acs.jpcc.1c03947}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }","mla":"Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C, vol. 125, no. 25, American Chemical Society (ACS), 2021, pp. 13749–58, doi:10.1021/acs.jpcc.1c03947.","apa":"Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., & Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C, 125(25), 13749–13758. https://doi.org/10.1021/acs.jpcc.1c03947","ama":"Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947","chicago":"Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021): 13749–58. https://doi.org/10.1021/acs.jpcc.1c03947.","ieee":"S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” The Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021, doi: 10.1021/acs.jpcc.1c03947.","short":"S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758."},"year":"2021","page":"13749-13758","user_id":"71051","author":[{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"full_name":"Teixeira, Ivo F.","first_name":"Ivo F.","last_name":"Teixeira"},{"last_name":"Naik","full_name":"Naik, Aakash","first_name":"Aakash"},{"last_name":"Heske","id":"53238","first_name":"Julian Joachim","full_name":"Heske, Julian Joachim"},{"first_name":"Daniel","full_name":"Cruz, Daniel","last_name":"Cruz"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"last_name":"Savateev","first_name":"Aleksandr","full_name":"Savateev, Aleksandr"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"publisher":"American Chemical Society (ACS)","publication":"The Journal of Physical Chemistry C","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"status":"public","date_created":"2022-10-10T08:17:26Z","volume":125,"date_updated":"2022-10-10T08:18:22Z","doi":"10.1021/acs.jpcc.1c03947","language":[{"iso":"eng"}],"title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials","department":[{"_id":"613"}],"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]}},{"year":"2021","citation":{"ieee":"H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,” Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi: 10.1016/j.commatsci.2021.110567.","short":"H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021).","bibtex":"@article{Mirhosseini_Tahmasbi_Kuchana_Ghasemi_Kühne_2021, title={An automated approach for developing neural network interatomic potentials with FLAME}, volume={197}, DOI={10.1016/j.commatsci.2021.110567}, number={110567}, journal={Computational Materials Science}, publisher={Elsevier BV}, author={Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and Ghasemi, Alireza and Kühne, Thomas}, year={2021} }","mla":"Mirhosseini, Hossein, et al. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science, vol. 197, 110567, Elsevier BV, 2021, doi:10.1016/j.commatsci.2021.110567.","apa":"Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., & Kühne, T. (2021). An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science, 197, Article 110567. https://doi.org/10.1016/j.commatsci.2021.110567","ama":"Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567","chicago":"Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science 197 (2021). https://doi.org/10.1016/j.commatsci.2021.110567."},"type":"journal_article","_id":"33657","intvolume":" 197","article_number":"110567","keyword":["Computational Mathematics","General Physics and Astronomy","Mechanics of Materials","General Materials Science","General Chemistry","General Computer Science"],"publication":"Computational Materials Science","publisher":"Elsevier BV","author":[{"last_name":"Mirhosseini","id":"71051","first_name":"Hossein","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein"},{"last_name":"Tahmasbi","first_name":"Hossein","full_name":"Tahmasbi, Hossein"},{"first_name":"Sai Ram","full_name":"Kuchana, Sai Ram","last_name":"Kuchana"},{"id":"77282","last_name":"Ghasemi","full_name":"Ghasemi, Alireza","first_name":"Alireza"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"}],"date_created":"2022-10-10T08:23:50Z","status":"public","volume":197,"user_id":"71051","language":[{"iso":"eng"}],"date_updated":"2022-10-10T08:24:13Z","doi":"10.1016/j.commatsci.2021.110567","department":[{"_id":"613"}],"publication_identifier":{"issn":["0927-0256"]},"publication_status":"published","title":"An automated approach for developing neural network interatomic potentials with FLAME"},{"language":[{"iso":"eng"}],"citation":{"mla":"Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov, SPIE, 2021, doi:10.1117/12.2594143.","bibtex":"@inproceedings{Balos_Elgabarty_Wolf_Kühne_Netz_Bonthuis_Kaliannan_Loche_Kampfrath_Sajadi_2021, title={Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields}, DOI={10.1117/12.2594143}, booktitle={Terahertz Emitters, Receivers, and Applications XII}, publisher={SPIE}, author={Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip and Kampfrath, Tobias and Sajadi, Mohsen}, editor={Razeghi, Manijeh and Baranov, Alexei N.}, year={2021} }","ama":"Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143","apa":"Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan, N., Loche, P., Kampfrath, T., & Sajadi, M. (2021). Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In M. Razeghi & A. N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII. SPIE. https://doi.org/10.1117/12.2594143","chicago":"Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. https://doi.org/10.1117/12.2594143.","ieee":"V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,” in Terahertz Emitters, Receivers, and Applications XII, 2021, doi: 10.1117/12.2594143.","short":"V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021."},"year":"2021","type":"conference","_id":"33654","date_updated":"2022-10-10T08:22:17Z","doi":"10.1117/12.2594143","publisher":"SPIE","author":[{"last_name":"Balos","full_name":"Balos, Vasileios","first_name":"Vasileios"},{"last_name":"Elgabarty","id":"60250","first_name":"Hossam","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481"},{"full_name":"Wolf, Martin","first_name":"Martin","last_name":"Wolf"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"last_name":"Netz","full_name":"Netz, Roland","first_name":"Roland"},{"full_name":"Bonthuis, Douwe Jan","first_name":"Douwe Jan","last_name":"Bonthuis"},{"last_name":"Kaliannan","full_name":"Kaliannan, Naveen","first_name":"Naveen"},{"first_name":"Philip","full_name":"Loche, Philip","last_name":"Loche"},{"last_name":"Kampfrath","full_name":"Kampfrath, Tobias","first_name":"Tobias"},{"first_name":"Mohsen","full_name":"Sajadi, Mohsen","last_name":"Sajadi"}],"publication":"Terahertz Emitters, Receivers, and Applications XII","department":[{"_id":"613"}],"status":"public","date_created":"2022-10-10T08:21:46Z","editor":[{"first_name":"Manijeh","full_name":"Razeghi, Manijeh","last_name":"Razeghi"},{"last_name":"Baranov","full_name":"Baranov, Alexei N.","first_name":"Alexei N."}],"publication_status":"published","user_id":"71051","title":"Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields"},{"publisher":"Elsevier BV","author":[{"first_name":"Mengying","full_name":"Wang, Mengying","last_name":"Wang"},{"last_name":"Ranjbar","first_name":"Ahmad","full_name":"Ranjbar, Ahmad"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Belosludov, Rodion V.","first_name":"Rodion V.","last_name":"Belosludov"},{"last_name":"Kawazoe","full_name":"Kawazoe, Yoshiyuki","first_name":"Yoshiyuki"},{"first_name":"Yunye","full_name":"Liang, Yunye","last_name":"Liang"}],"publication":"Carbon","keyword":["General Chemistry","General Materials Science"],"status":"public","date_created":"2022-10-10T08:23:22Z","volume":181,"user_id":"71051","year":"2021","type":"journal_article","citation":{"short":"M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 370–378.","ieee":"M. Wang, A. Ranjbar, T. Kühne, R. V. Belosludov, Y. Kawazoe, and Y. Liang, “A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states,” Carbon, vol. 181, pp. 370–378, 2021, doi: 10.1016/j.carbon.2021.05.026.","ama":"Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon. 2021;181:370-378. doi:10.1016/j.carbon.2021.05.026","apa":"Wang, M., Ranjbar, A., Kühne, T., Belosludov, R. V., Kawazoe, Y., & Liang, Y. (2021). A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon, 181, 370–378. https://doi.org/10.1016/j.carbon.2021.05.026","chicago":"Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon 181 (2021): 370–78. https://doi.org/10.1016/j.carbon.2021.05.026.","bibtex":"@article{Wang_Ranjbar_Kühne_Belosludov_Kawazoe_Liang_2021, title={A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states}, volume={181}, DOI={10.1016/j.carbon.2021.05.026}, journal={Carbon}, publisher={Elsevier BV}, author={Wang, Mengying and Ranjbar, Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2021}, pages={370–378} }","mla":"Wang, Mengying, et al. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon, vol. 181, Elsevier BV, 2021, pp. 370–78, doi:10.1016/j.carbon.2021.05.026."},"page":"370-378","_id":"33656","intvolume":" 181","department":[{"_id":"613"}],"publication_status":"published","publication_identifier":{"issn":["0008-6223"]},"title":"A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states","language":[{"iso":"eng"}],"date_updated":"2022-10-10T08:23:35Z","doi":"10.1016/j.carbon.2021.05.026"},{"department":[{"_id":"613"}],"publication_identifier":{"issn":["2515-7639"]},"publication_status":"published","title":"On topological materials as photocatalysts for water splitting by visible light","language":[{"iso":"eng"}],"date_updated":"2022-10-10T08:25:30Z","doi":"10.1088/2515-7639/ac363d","publication":"Journal of Physics: Materials","keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"publisher":"IOP Publishing","author":[{"last_name":"Ranjbar","first_name":"Ahmad","full_name":"Ranjbar, Ahmad"},{"first_name":"Hossein","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","id":"71051"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"}],"volume":5,"date_created":"2022-10-10T08:25:19Z","status":"public","abstract":[{"lang":"eng","text":"Abstract\r\n We performed a virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated usingthe hybrid density functional theory including exact Hartree–Fock exchange. Our final list contains materials which have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes."}],"user_id":"71051","citation":{"chicago":"Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.","apa":"Ranjbar, A., Mirhosseini, H., & Kühne, T. (2021). On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials, 5(1), Article 015001. https://doi.org/10.1088/2515-7639/ac363d","ama":"Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d","mla":"Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials, vol. 5, no. 1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.","bibtex":"@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials as photocatalysts for water splitting by visible light}, volume={5}, DOI={10.1088/2515-7639/ac363d}, number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }","short":"A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).","ieee":"A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d."},"type":"journal_article","year":"2021","_id":"33659","intvolume":" 5","article_number":"015001","issue":"1"},{"title":"Testing as an approach to control the Corona epidemic dynamics and avoid lockdowns","publication_identifier":{"issn":["1612-4804","1612-4812"]},"publication_status":"published","doi":"10.1007/s10368-021-00495-5","date_updated":"2022-10-10T18:45:52Z","language":[{"iso":"eng"}],"user_id":"186","abstract":[{"text":"AbstractVaccinations, lockdowns and testing strategies are three potential elements of an effective anti-coronavirus, and in particular Covid-19, health policy. The following analysis considers - within a simple model - the potentially crucial role of a Corona testing approach in combination with a quarantine approach which is shown herein to be a substitute for broad lockdown measures. The cost of lockdowns/shutdowns are rather high so that – beyond progress in terms of a broad vaccination program – a rational testing strategy should also be carefully considered. Testing has to be organized on the basis of an adequate testing infrastructure which could largely be implemented in firms, schools, universities and public administration settings. As regards the cost of a systematic broad Covid-19 testing strategy, these could come close to 0.5% of national income if there are no vaccinations. The Testing & Quarantine approach suggested here – with tests for symptomatic as well as asymptomatic people - is based on a random sampling and would require rather broad and frequent testing; possibly one test per person every 7–10 days. At the same time, one should consider that the cost of further lockdowns/shutdowns of a duration of 1 month could be very high, such that a standard cost benefit analysis supports the testing approach suggested herein. Also, an optimal policy mix could be designed where both vaccinations and testing play a crucial role. As of late January 2021, no further lockdowns in Germany and other OECD countries would be necessary if a broad testing infrastructure can be established rather quickly. This in turn will reinforce economic optimism and help to jumpstart economic growth in Europe, the US and Asia in a solid way. The basic logic of the testing approach pointed out here for industrialized countries could also be applied in developing countries. The approach presented is complementary to the IMF analysis of Cherif/Hasanov.","lang":"eng"}],"date_created":"2022-10-10T18:44:46Z","status":"public","volume":18,"keyword":["Economics and Econometrics"],"publication":"International Economics and Economic Policy","publisher":"Springer Science and Business Media LLC","author":[{"last_name":"Gries","first_name":"Thomas","full_name":"Gries, Thomas"},{"first_name":"Paul J. J.","full_name":"Welfens, Paul J. J.","last_name":"Welfens"}],"issue":"1","intvolume":" 18","_id":"33668","page":"1-24","year":"2021","type":"journal_article","citation":{"chicago":"Gries, Thomas, and Paul J. J. Welfens. “Testing as an Approach to Control the Corona Epidemic Dynamics and Avoid Lockdowns.” International Economics and Economic Policy 18, no. 1 (2021): 1–24. https://doi.org/10.1007/s10368-021-00495-5.","ama":"Gries T, Welfens PJJ. Testing as an approach to control the Corona epidemic dynamics and avoid lockdowns. International Economics and Economic Policy. 2021;18(1):1-24. doi:10.1007/s10368-021-00495-5","apa":"Gries, T., & Welfens, P. J. J. (2021). Testing as an approach to control the Corona epidemic dynamics and avoid lockdowns. International Economics and Economic Policy, 18(1), 1–24. https://doi.org/10.1007/s10368-021-00495-5","bibtex":"@article{Gries_Welfens_2021, title={Testing as an approach to control the Corona epidemic dynamics and avoid lockdowns}, volume={18}, DOI={10.1007/s10368-021-00495-5}, number={1}, journal={International Economics and Economic Policy}, publisher={Springer Science and Business Media LLC}, author={Gries, Thomas and Welfens, Paul J. J.}, year={2021}, pages={1–24} }","mla":"Gries, Thomas, and Paul J. J. Welfens. “Testing as an Approach to Control the Corona Epidemic Dynamics and Avoid Lockdowns.” International Economics and Economic Policy, vol. 18, no. 1, Springer Science and Business Media LLC, 2021, pp. 1–24, doi:10.1007/s10368-021-00495-5.","short":"T. Gries, P.J.J. Welfens, International Economics and Economic Policy 18 (2021) 1–24.","ieee":"T. Gries and P. J. J. Welfens, “Testing as an approach to control the Corona epidemic dynamics and avoid lockdowns,” International Economics and Economic Policy, vol. 18, no. 1, pp. 1–24, 2021, doi: 10.1007/s10368-021-00495-5."}},{"publication_status":"published","publication_identifier":{"issn":["2511-1280","2511-1299"]},"title":"Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures","language":[{"iso":"eng"}],"date_updated":"2022-10-10T17:02:58Z","doi":"10.1007/s41885-021-00089-0","keyword":["General Medicine"],"publication":"Economics of Disasters and Climate Change","publisher":"Springer Science and Business Media LLC","author":[{"last_name":"Gries","first_name":"Thomas","full_name":"Gries, Thomas"},{"full_name":"Naudé, Wim","first_name":"Wim","last_name":"Naudé"}],"volume":5,"date_created":"2022-10-10T17:01:52Z","status":"public","abstract":[{"text":"AbstractIn light of the COVID-19 pandemic, we scrutinize what has been established in the literature on whether entrepreneurship can cause and resolve extreme events, the immediate and long-run impacts of extreme events on entrepreneurship, and whether extreme events can positively impact (some) entrepreneurship and innovation. Based on this, we utilize a partial equilibrium model to provide several conjectures on the impact of COVID-19 on entrepreneurship, and to derive policy recommendations for recovery. We illustrate that while entrepreneurship recovery will benefit from measures such as direct subsidies for start-ups, firms’ revenue losses, and loan liabilities, it will also benefit from aggregate demand-side support and income redistribution measures, as well as from measures that facilitate the innovation-response to the Keynesian supply-shock caused by the pandemic, such as access to online retail and well-functioning global transportation and logistics.","lang":"eng"}],"user_id":"186","page":"329-353","type":"journal_article","year":"2021","citation":{"short":"T. Gries, W. Naudé, Economics of Disasters and Climate Change 5 (2021) 329–353.","ieee":"T. Gries and W. Naudé, “Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures,” Economics of Disasters and Climate Change, vol. 5, no. 3, pp. 329–353, 2021, doi: 10.1007/s41885-021-00089-0.","chicago":"Gries, Thomas, and Wim Naudé. “Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures.” Economics of Disasters and Climate Change 5, no. 3 (2021): 329–53. https://doi.org/10.1007/s41885-021-00089-0.","ama":"Gries T, Naudé W. Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures. Economics of Disasters and Climate Change. 2021;5(3):329-353. doi:10.1007/s41885-021-00089-0","apa":"Gries, T., & Naudé, W. (2021). Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures. Economics of Disasters and Climate Change, 5(3), 329–353. https://doi.org/10.1007/s41885-021-00089-0","mla":"Gries, Thomas, and Wim Naudé. “Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures.” Economics of Disasters and Climate Change, vol. 5, no. 3, Springer Science and Business Media LLC, 2021, pp. 329–53, doi:10.1007/s41885-021-00089-0.","bibtex":"@article{Gries_Naudé_2021, title={Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures}, volume={5}, DOI={10.1007/s41885-021-00089-0}, number={3}, journal={Economics of Disasters and Climate Change}, publisher={Springer Science and Business Media LLC}, author={Gries, Thomas and Naudé, Wim}, year={2021}, pages={329–353} }"},"intvolume":" 5","_id":"33667","issue":"3"},{"language":[{"iso":"eng"}],"date_updated":"2022-10-11T08:14:47Z","doi":"10.1016/j.apcatb.2021.120965","department":[{"_id":"613"}],"publication_identifier":{"issn":["0926-3373"]},"publication_status":"published","title":"Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst","type":"journal_article","citation":{"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.","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} }","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.","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","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.","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. 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