[{"publication_status":"published","citation":{"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.","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","short":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 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.","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} }"},"department":[{"_id":"613"}],"author":[{"last_name":"Pylaeva","id":"78888","full_name":"Pylaeva, Svetlana","first_name":"Svetlana"},{"last_name":"Marx","first_name":"Patrick","full_name":"Marx, Patrick"},{"full_name":"Singh, Gurjot","first_name":"Gurjot","last_name":"Singh"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"first_name":"Michael","full_name":"Roemelt, Michael","last_name":"Roemelt"},{"last_name":"Elgabarty","id":"60250","first_name":"Hossam","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481"}],"intvolume":" 125","_id":"33644","date_updated":"2022-10-10T08:11:18Z","publisher":"American Chemical Society (ACS)","date_created":"2022-10-10T08:10:52Z","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1089-5639","1520-5215"]},"year":"2021","keyword":["Physical and Theoretical Chemistry"],"user_id":"71051","title":"Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids","doi":"10.1021/acs.jpca.0c11296","volume":125,"page":"867-874","issue":"3","publication":"The Journal of Physical Chemistry A","type":"journal_article"},{"date_updated":"2022-10-10T08:15:37Z","issue":"4","article_number":"2000269","volume":4,"_id":"33649","status":"public","year":"2021","type":"journal_article","publication_identifier":{"issn":["2513-0390","2513-0390"]},"language":[{"iso":"eng"}],"publisher":"Wiley","publication":"Advanced Theory and Simulations","date_created":"2022-10-10T08:15:23Z","department":[{"_id":"613"}],"user_id":"71051","keyword":["Multidisciplinary","Modeling and Simulation","Numerical Analysis","Statistics and Probability"],"publication_status":"published","citation":{"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.","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.","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","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","short":"J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).","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} }"},"intvolume":" 4","doi":"10.1002/adts.202000269","author":[{"orcid":"0000-0002-8705-6992","first_name":"Jan","full_name":"Kessler, Jan","id":"65425","last_name":"Kessler"},{"last_name":"Calcavecchia","first_name":"Francesco","full_name":"Calcavecchia, Francesco"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"title":"Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo"},{"user_id":"71051","publication_status":"published","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"citation":{"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.","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.","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.","short":"A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021)."},"department":[{"_id":"613"}],"author":[{"first_name":"Alireza","full_name":"Ghasemi, Alireza","id":"77282","last_name":"Ghasemi"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"}],"title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions","doi":"10.1063/5.0037319","intvolume":" 154","volume":154,"_id":"33648","date_updated":"2022-10-10T08:14:57Z","issue":"7","article_number":"074107","publisher":"AIP Publishing","publication":"The Journal of Chemical Physics","date_created":"2022-10-10T08:14:44Z","status":"public","year":"2021","type":"journal_article","publication_identifier":{"issn":["0021-9606","1089-7690"]},"language":[{"iso":"eng"}]},{"department":[{"_id":"613"}],"publication_status":"published","citation":{"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","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","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.","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.","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.","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} }","short":"M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021)."},"intvolume":" 8","author":[{"id":"71511","last_name":"Chugh","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"first_name":"Mitisha","full_name":"Jain, Mitisha","last_name":"Jain"},{"full_name":"Wang, Gang","first_name":"Gang","last_name":"Wang"},{"last_name":"Nia","first_name":"Ali Shaygan","full_name":"Nia, Ali Shaygan"},{"orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","first_name":"Hossein","id":"71051","last_name":"Mirhosseini"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"}],"date_updated":"2022-10-10T08:23:07Z","_id":"33655","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2053-1591"]},"year":"2021","publisher":"IOP Publishing","date_created":"2022-10-10T08:22:50Z","keyword":["Metals and Alloys","Polymers and Plastics","Surfaces","Coatings and Films","Biomaterials","Electronic","Optical and Magnetic Materials"],"user_id":"71051","doi":"10.1088/2053-1591/ac1965","abstract":[{"lang":"eng","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."}],"title":"A combinatorial study of electrochemical anion intercalation into graphite","issue":"8","article_number":"085502","volume":8,"type":"journal_article","publication":"Materials Research Express"},{"title":"Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase","author":[{"full_name":"Partovi-Azar, Pouya","first_name":"Pouya","last_name":"Partovi-Azar"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"}],"doi":"10.3390/mi12101212","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."}],"intvolume":" 12","citation":{"short":"P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).","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.","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"},"user_id":"71051","keyword":["Electrical and Electronic Engineering","Mechanical Engineering","Control and Systems Engineering"],"publication_status":"published","department":[{"_id":"613"}],"publication":"Micromachines","date_created":"2022-10-10T08:24:47Z","publisher":"MDPI AG","publication_identifier":{"issn":["2072-666X"]},"year":"2021","type":"journal_article","language":[{"iso":"eng"}],"status":"public","_id":"33658","volume":12,"article_number":"1212","date_updated":"2022-10-10T08:24:57Z","issue":"10"},{"date_created":"2022-10-10T08:17:26Z","publisher":"American Chemical Society (ACS)","year":"2021","publication_identifier":{"issn":["1932-7447","1932-7455"]},"language":[{"iso":"eng"}],"status":"public","_id":"33651","date_updated":"2022-10-10T08:18:22Z","author":[{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"last_name":"Teixeira","first_name":"Ivo F.","full_name":"Teixeira, Ivo F."},{"last_name":"Naik","first_name":"Aakash","full_name":"Naik, Aakash"},{"id":"53238","last_name":"Heske","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"last_name":"Cruz","first_name":"Daniel","full_name":"Cruz, Daniel"},{"full_name":"Antonietti, Markus","first_name":"Markus","last_name":"Antonietti"},{"full_name":"Savateev, Aleksandr","first_name":"Aleksandr","last_name":"Savateev"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"intvolume":" 125","citation":{"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.","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} }","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.","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","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","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."},"publication_status":"published","department":[{"_id":"613"}],"publication":"The Journal of Physical Chemistry C","type":"journal_article","page":"13749-13758","volume":125,"issue":"25","title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials","doi":"10.1021/acs.jpcc.1c03947","user_id":"71051","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"]},{"date_created":"2022-10-10T08:23:50Z","publication":"Computational Materials Science","publisher":"Elsevier BV","language":[{"iso":"eng"}],"year":"2021","publication_identifier":{"issn":["0927-0256"]},"type":"journal_article","status":"public","_id":"33657","volume":197,"article_number":"110567","date_updated":"2022-10-10T08:24:13Z","title":"An automated approach for developing neural network interatomic potentials with FLAME","author":[{"orcid":"0000-0001-6179-1545","first_name":"Hossein","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","id":"71051"},{"full_name":"Tahmasbi, Hossein","first_name":"Hossein","last_name":"Tahmasbi"},{"last_name":"Kuchana","full_name":"Kuchana, Sai Ram","first_name":"Sai Ram"},{"full_name":"Ghasemi, Alireza","first_name":"Alireza","id":"77282","last_name":"Ghasemi"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"}],"doi":"10.1016/j.commatsci.2021.110567","intvolume":" 197","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.","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.","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","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","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."},"keyword":["Computational Mathematics","General Physics and Astronomy","Mechanics of Materials","General Materials Science","General Chemistry","General Computer Science"],"publication_status":"published","user_id":"71051","department":[{"_id":"613"}]},{"citation":{"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.","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.","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.","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","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","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."},"user_id":"71051","publication_status":"published","department":[{"_id":"613"}],"title":"Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields","editor":[{"last_name":"Razeghi","first_name":"Manijeh","full_name":"Razeghi, Manijeh"},{"last_name":"Baranov","full_name":"Baranov, Alexei N.","first_name":"Alexei N."}],"author":[{"last_name":"Balos","first_name":"Vasileios","full_name":"Balos, Vasileios"},{"orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","first_name":"Hossam","id":"60250","last_name":"Elgabarty"},{"first_name":"Martin","full_name":"Wolf, Martin","last_name":"Wolf"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Netz","first_name":"Roland","full_name":"Netz, Roland"},{"last_name":"Bonthuis","full_name":"Bonthuis, Douwe Jan","first_name":"Douwe Jan"},{"last_name":"Kaliannan","first_name":"Naveen","full_name":"Kaliannan, Naveen"},{"full_name":"Loche, Philip","first_name":"Philip","last_name":"Loche"},{"last_name":"Kampfrath","full_name":"Kampfrath, Tobias","first_name":"Tobias"},{"first_name":"Mohsen","full_name":"Sajadi, Mohsen","last_name":"Sajadi"}],"doi":"10.1117/12.2594143","_id":"33654","date_updated":"2022-10-10T08:22:17Z","publication":"Terahertz Emitters, Receivers, and Applications XII","date_created":"2022-10-10T08:21:46Z","publisher":"SPIE","type":"conference","year":"2021","language":[{"iso":"eng"}],"status":"public"},{"department":[{"_id":"613"}],"citation":{"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.","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","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","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} }","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.","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."},"publication_status":"published","intvolume":" 181","author":[{"first_name":"Mengying","full_name":"Wang, Mengying","last_name":"Wang"},{"first_name":"Ahmad","full_name":"Ranjbar, Ahmad","last_name":"Ranjbar"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"first_name":"Rodion V.","full_name":"Belosludov, Rodion V.","last_name":"Belosludov"},{"full_name":"Kawazoe, Yoshiyuki","first_name":"Yoshiyuki","last_name":"Kawazoe"},{"full_name":"Liang, Yunye","first_name":"Yunye","last_name":"Liang"}],"date_updated":"2022-10-10T08:23:35Z","_id":"33656","year":"2021","publication_identifier":{"issn":["0008-6223"]},"language":[{"iso":"eng"}],"status":"public","date_created":"2022-10-10T08:23:22Z","publisher":"Elsevier BV","user_id":"71051","keyword":["General Chemistry","General Materials Science"],"doi":"10.1016/j.carbon.2021.05.026","title":"A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states","page":"370-378","volume":181,"type":"journal_article","publication":"Carbon"},{"keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"user_id":"71051","title":"On topological materials as photocatalysts for water splitting by visible light","abstract":[{"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.","lang":"eng"}],"doi":"10.1088/2515-7639/ac363d","volume":5,"article_number":"015001","issue":"1","publication":"Journal of Physics: Materials","type":"journal_article","citation":{"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","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.","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.","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} }","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.","short":"A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021)."},"publication_status":"published","department":[{"_id":"613"}],"author":[{"first_name":"Ahmad","full_name":"Ranjbar, Ahmad","last_name":"Ranjbar"},{"full_name":"Mirhosseini, Hossein","first_name":"Hossein","id":"71051","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"}],"intvolume":" 5","_id":"33659","date_updated":"2022-10-10T08:25:30Z","date_created":"2022-10-10T08:25:19Z","publisher":"IOP Publishing","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2515-7639"]},"year":"2021","status":"public"},{"status":"public","year":"2021","publication_identifier":{"issn":["0926-3373"]},"type":"journal_article","language":[{"iso":"eng"}],"publisher":"Elsevier BV","publication":"Applied Catalysis B: Environmental","date_created":"2022-10-11T08:14:22Z","date_updated":"2022-10-11T08:14:47Z","article_number":"120965","volume":304,"_id":"33681","doi":"10.1016/j.apcatb.2021.120965","intvolume":" 304","author":[{"last_name":"da Silva","full_name":"da Silva, Marcos A.R.","first_name":"Marcos A.R."},{"last_name":"Silva","first_name":"Ingrid F.","full_name":"Silva, Ingrid F."},{"full_name":"Xue, Qi","first_name":"Qi","last_name":"Xue"},{"first_name":"Benedict T.W.","full_name":"Lo, Benedict T.W.","last_name":"Lo"},{"full_name":"Tarakina, Nadezda V.","first_name":"Nadezda V.","last_name":"Tarakina"},{"full_name":"Nunes, Barbara N.","first_name":"Barbara N.","last_name":"Nunes"},{"last_name":"Adler","full_name":"Adler, Peter","first_name":"Peter"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"first_name":"Detlef W.","full_name":"Bahnemann, Detlef W.","last_name":"Bahnemann"},{"full_name":"López-Salas, Nieves","first_name":"Nieves","last_name":"López-Salas"},{"full_name":"Savateev, Aleksandr","first_name":"Aleksandr","last_name":"Savateev"},{"last_name":"Ribeiro","first_name":"Caue","full_name":"Ribeiro, Caue"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"last_name":"Teixeira","full_name":"Teixeira, Ivo F.","first_name":"Ivo F."}],"title":"Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst","department":[{"_id":"613"}],"user_id":"71051","keyword":["Process Chemistry and Technology","General Environmental Science","Catalysis"],"publication_status":"published","citation":{"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.","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","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","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).","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} }"}},{"user_id":"71051","keyword":["Inorganic Chemistry"],"title":"Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum","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."}],"doi":"10.1039/d1dt03753f","page":"1384-1394","volume":51,"issue":"4","publication":"Dalton Transactions","type":"journal_article","citation":{"short":"L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.","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.","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} }","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.","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","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"},"publication_status":"published","department":[{"_id":"613"}],"author":[{"first_name":"Lukas","full_name":"Mai, Lukas","last_name":"Mai"},{"last_name":"Maniar","first_name":"Dina","full_name":"Maniar, Dina"},{"full_name":"Zysk, Frederik","first_name":"Frederik","id":"14757","last_name":"Zysk"},{"first_name":"Judith","full_name":"Schöbel, Judith","last_name":"Schöbel"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"first_name":"Katja","full_name":"Loos, Katja","last_name":"Loos"},{"last_name":"Devi","full_name":"Devi, Anjana","first_name":"Anjana"}],"intvolume":" 51","_id":"33675","date_updated":"2022-10-11T08:08:35Z","date_created":"2022-10-11T08:08:11Z","publisher":"Royal Society of Chemistry (RSC)","publication_identifier":{"issn":["1477-9226","1477-9234"]},"year":"2021","language":[{"iso":"eng"}],"status":"public"},{"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"15278","publication_status":"published","citation":{"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","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","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.","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.","short":"A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.","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."},"doi":"10.1007/978-3-030-79025-7_21","place":"Cham","author":[{"full_name":"Ramaswami, Arjun","first_name":"Arjun","last_name":"Ramaswami","id":"49171","orcid":"https://orcid.org/0000-0002-0909-1178"},{"last_name":"Kenter","id":"3145","first_name":"Tobias","full_name":"Kenter, Tobias"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","first_name":"Christian","id":"16153","last_name":"Plessl"}],"conference":{"name":"Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications"},"title":"Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing","date_updated":"2023-09-26T11:40:45Z","_id":"29936","status":"public","publication_identifier":{"issn":["0302-9743","1611-3349"],"isbn":["9783030790240","9783030790257"]},"type":"book_chapter","year":"2021","language":[{"iso":"eng"}],"publisher":"Springer International Publishing","publication":"Applied Reconfigurable Computing. Architectures, Tools, and Applications","quality_controlled":"1","date_created":"2022-02-21T14:22:01Z"},{"publication":"Annals of Physics","date_created":"2020-09-25T08:38:00Z","publication_identifier":{"issn":["0003-4916"]},"year":"2020","type":"journal_article","language":[{"iso":"eng"}],"status":"public","page":"168290","_id":"19680","volume":421,"date_updated":"2022-01-06T06:54:10Z","title":"Disordered crystals from first principles II: Transport coefficients","author":[{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Julian Joachim","full_name":"Heske, Julian Joachim","id":"53238","last_name":"Heske"},{"first_name":"Emil","full_name":"Prodan, Emil","last_name":"Prodan"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"intvolume":" 421","doi":"https://doi.org/10.1016/j.aop.2020.168290","abstract":[{"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.","lang":"eng"}],"citation":{"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","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","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.","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.","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} }","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.","short":"T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290."},"user_id":"71692","department":[{"_id":"304"}]},{"_id":"19823","volume":200,"date_updated":"2022-01-06T06:54:13Z","publication":"Acta Materialia","date_created":"2020-10-01T09:19:55Z","publication_identifier":{"issn":["1359-6454"]},"type":"journal_article","year":"2020","language":[{"iso":"eng"}],"status":"public","citation":{"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.","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).","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","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.","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."},"user_id":"71692","keyword":["Chalcopyrite absorber","Scanning tunneling spectroscopy","Electron backscatter diffraction","Density functional theory","Surface dipole"],"department":[{"_id":"613"}],"title":"Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films","author":[{"first_name":"Amala","full_name":"Elizabeth, Amala","last_name":"Elizabeth"},{"last_name":"Conradi","first_name":"Hauke","full_name":"Conradi, Hauke"},{"last_name":"K. Sahoo","full_name":"K. Sahoo, Sudhir","first_name":"Sudhir"},{"full_name":"Kodalle, Tim","first_name":"Tim","last_name":"Kodalle"},{"full_name":"A. Kaufmann, Christian","first_name":"Christian","last_name":"A. Kaufmann"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Mirhosseini, Hossein","first_name":"Hossein","id":"71051","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545"},{"last_name":"Abou-Ras","full_name":"Abou-Ras, Daniel","first_name":"Daniel"},{"full_name":"Mönig, Harry","first_name":"Harry","last_name":"Mönig"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"abstract":[{"lang":"eng","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."}],"doi":"https://doi.org/10.1016/j.actamat.2020.09.028","intvolume":" 200"},{"department":[{"_id":"304"}],"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.","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.","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","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.","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} }","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."},"intvolume":" 3","author":[{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"id":"53238","last_name":"Heske","first_name":"Julian Joachim","full_name":"Heske, Julian Joachim"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"last_name":"Qin","full_name":"Qin, Qing","first_name":"Qing"},{"full_name":"Oschatz, Martin","first_name":"Martin","last_name":"Oschatz"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"date_updated":"2022-01-06T06:54:50Z","_id":"21239","status":"public","year":"2020","language":[{"iso":"eng"}],"publisher":"American Chemical Society","date_created":"2021-02-16T10:49:02Z","user_id":"71692","abstract":[{"lang":"eng","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."}],"doi":"10.1021/acsaem.0c01740","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon","issue":"10","volume":3,"page":"10061-10069","type":"journal_article","publication":"ACS Applied Energy Materials"},{"user_id":"71692","citation":{"short":"H. Wiebeler, R. Kormath Madam Raghupathy, S.H. Mirhosseini, T. Kühne, Journal of Physics: Materials 4 (2020) 015004.","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.","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","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"},"author":[{"first_name":"Hendrik","full_name":"Wiebeler, Hendrik","last_name":"Wiebeler"},{"id":"71692","last_name":"Kormath Madam Raghupathy","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744"},{"orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, S. Hossein","first_name":"S. Hossein","id":"71051","last_name":"Mirhosseini"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"title":"Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors","intvolume":" 4","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."}],"doi":"10.1088/2515-7639/abc762","volume":4,"_id":"21241","page":"015004","issue":"1","date_updated":"2022-01-06T06:54:51Z","publisher":"{IOP} Publishing","date_created":"2021-02-16T11:31:07Z","publication":"Journal of Physics: Materials","status":"public","language":[{"iso":"eng"}],"type":"journal_article","year":"2020"},{"_id":"17379","volume":10,"issue":"1","date_updated":"2022-01-06T06:53:10Z","date_created":"2020-07-14T09:31:03Z","publication":"Scientific Reports","language":[{"iso":"eng"}],"year":"2020","type":"journal_article","status":"public","citation":{"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).","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.","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} }","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.","ieee":"S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.","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","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"},"publication_status":"published","user_id":"71692","department":[{"_id":"304"}],"title":"On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials","author":[{"last_name":"Kumar Sahoo","full_name":"Kumar Sahoo, Sudhir ","first_name":"Sudhir "},{"id":"53238","last_name":"Heske","first_name":"Julian Joachim","full_name":"Heske, Julian Joachim"},{"full_name":"Azadi, Sam","first_name":"Sam","last_name":"Azadi"},{"last_name":"Zhang","full_name":"Zhang, Zhenzhe ","first_name":"Zhenzhe "},{"full_name":"V Tarakina, Nadezda ","first_name":" Nadezda ","last_name":"V Tarakina"},{"full_name":"Oschatz, Martin ","first_name":"Martin ","last_name":"Oschatz"},{"last_name":"Z. Khaliullin","full_name":"Z. Khaliullin, Rustam ","first_name":"Rustam "},{"last_name":"Antonietti","first_name":" Markus ","full_name":"Antonietti, Markus "},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"intvolume":" 10","doi":"10.1038/s41598-020-62638-z"},{"user_id":"71051","citation":{"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.","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} }","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","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","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.","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.","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."},"department":[{"_id":"304"}],"author":[{"first_name":"Amala","full_name":"Elizabeth, Amala","last_name":"Elizabeth"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"last_name":"Lockhorn","full_name":"Lockhorn, David","first_name":"David"},{"first_name":"Alexander","full_name":"Timmer, Alexander","last_name":"Timmer"},{"last_name":"Aghdassi","first_name":"Nabi","full_name":"Aghdassi, Nabi"},{"last_name":"Zacharias","full_name":"Zacharias, Helmut","first_name":"Helmut"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Siebentritt, Susanne","first_name":"Susanne","last_name":"Siebentritt"},{"orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","id":"71051"},{"last_name":"Mönig","first_name":"Harry","full_name":"Mönig, Harry"}],"title":" Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces","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"}],"intvolume":" 4","doi":"10.1103/PhysRevMaterials.4.063401","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"volume":4,"page":"063401","_id":"19844","date_updated":"2022-07-21T09:32:16Z","publisher":"American Physical Society","publication":"Phys. Rev. Materials","date_created":"2020-10-02T09:16:41Z","status":"public","type":"journal_article","year":"2020","language":[{"iso":"eng"}]},{"doi":"10.1039/D0CP04712K","abstract":[{"lang":"eng","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."}],"intvolume":" 22","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"author":[{"full_name":"Mirhosseini, S. Hossein","first_name":"S. Hossein","last_name":"Mirhosseini","id":"71051","orcid":"0000-0001-6179-1545"},{"orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya","full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","id":"71692"},{"last_name":"Sahoo","first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K."},{"last_name":"Wiebeler","full_name":"Wiebeler, Hendrik","first_name":"Hendrik"},{"id":"71511","last_name":"Chugh","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"}],"title":"In silico investigation of Cu(In,Ga)Se2-based solar cells","department":[{"_id":"304"}],"user_id":"71051","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.","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.","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.","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.","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","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"},"status":"public","type":"journal_article","year":"2020","language":[{"iso":"eng"}],"publisher":"The Royal Society of Chemistry","publication":"Phys. Chem. Chem. Phys.","date_created":"2021-01-29T15:21:45Z","date_updated":"2022-07-21T09:34:02Z","volume":22,"_id":"21112","page":"26682-26701"}]