[{"status":"public","type":"journal_article","_id":"33643","department":[{"_id":"613"}],"user_id":"71051","intvolume":" 9","page":"22563-22572","citation":{"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.","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.","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","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.","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.","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} }"},"publication_identifier":{"issn":["2050-7488","2050-7496"]},"publication_status":"published","doi":"10.1039/d1ta05122a","date_updated":"2022-10-10T08:09:44Z","volume":9,"author":[{"first_name":"Julian Joachim","last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim"},{"first_name":"Ralf","full_name":"Walczak, Ralf","last_name":"Walczak"},{"last_name":"Epping","full_name":"Epping, Jan D.","first_name":"Jan D."},{"full_name":"Youk, Sol","last_name":"Youk","first_name":"Sol"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Oschatz, Martin","last_name":"Oschatz","first_name":"Martin"}],"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."}],"publication":"Journal of Materials Chemistry A","keyword":["General Materials Science","Renewable Energy","Sustainability and the Environment","General Chemistry"],"language":[{"iso":"eng"}],"year":"2021","issue":"39","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","publisher":"Royal Society of Chemistry (RSC)","date_created":"2022-10-10T08:08:53Z"},{"status":"public","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"}],"type":"journal_article","publication":"Scientific Reports","language":[{"iso":"eng"}],"article_number":"2456","keyword":["Multidisciplinary"],"user_id":"71051","department":[{"_id":"613"}],"_id":"33645","citation":{"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.","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} }","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","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.","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."},"intvolume":" 11","year":"2021","issue":"1","publication_status":"published","publication_identifier":{"issn":["2045-2322"]},"doi":"10.1038/s41598-021-81635-4","title":"Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy","date_created":"2022-10-10T08:12:00Z","author":[{"first_name":"Deepak","last_name":"Ojha","full_name":"Ojha, Deepak"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"volume":11,"publisher":"Springer Science and Business Media LLC","date_updated":"2022-10-10T08:12:16Z"},{"year":"2021","issue":"3","title":"Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids","publisher":"American Chemical Society (ACS)","date_created":"2022-10-10T08:10:52Z","publication":"The Journal of Physical Chemistry A","keyword":["Physical and Theoretical Chemistry"],"language":[{"iso":"eng"}],"citation":{"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.","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.","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","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.","short":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874."},"page":"867-874","intvolume":" 125","publication_status":"published","publication_identifier":{"issn":["1089-5639","1520-5215"]},"doi":"10.1021/acs.jpca.0c11296","date_updated":"2022-10-10T08:11:18Z","author":[{"last_name":"Pylaeva","full_name":"Pylaeva, Svetlana","id":"78888","first_name":"Svetlana"},{"first_name":"Patrick","full_name":"Marx, Patrick","last_name":"Marx"},{"full_name":"Singh, Gurjot","last_name":"Singh","first_name":"Gurjot"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"last_name":"Roemelt","full_name":"Roemelt, Michael","first_name":"Michael"},{"first_name":"Hossam","full_name":"Elgabarty, Hossam","id":"60250","last_name":"Elgabarty","orcid":"0000-0002-4945-1481"}],"volume":125,"status":"public","type":"journal_article","_id":"33644","user_id":"71051","department":[{"_id":"613"}]},{"year":"2021","issue":"4","title":"Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo","date_created":"2022-10-10T08:15:23Z","publisher":"Wiley","publication":"Advanced Theory and Simulations","language":[{"iso":"eng"}],"keyword":["Multidisciplinary","Modeling and Simulation","Numerical Analysis","Statistics and Probability"],"intvolume":" 4","citation":{"short":"J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).","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} }","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.","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.","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."},"publication_identifier":{"issn":["2513-0390","2513-0390"]},"publication_status":"published","doi":"10.1002/adts.202000269","volume":4,"author":[{"full_name":"Kessler, Jan","id":"65425","orcid":"0000-0002-8705-6992","last_name":"Kessler","first_name":"Jan"},{"full_name":"Calcavecchia, Francesco","last_name":"Calcavecchia","first_name":"Francesco"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"date_updated":"2022-10-10T08:15:37Z","status":"public","type":"journal_article","article_number":"2000269","department":[{"_id":"613"}],"user_id":"71051","_id":"33649"},{"type":"journal_article","publication":"The Journal of Chemical Physics","status":"public","user_id":"71051","department":[{"_id":"613"}],"_id":"33648","language":[{"iso":"eng"}],"article_number":"074107","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"issue":"7","publication_status":"published","publication_identifier":{"issn":["0021-9606","1089-7690"]},"citation":{"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.","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","short":"A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).","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."},"intvolume":" 154","year":"2021","date_created":"2022-10-10T08:14:44Z","author":[{"last_name":"Ghasemi","full_name":"Ghasemi, Alireza","id":"77282","first_name":"Alireza"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"volume":154,"publisher":"AIP Publishing","date_updated":"2022-10-10T08:14:57Z","doi":"10.1063/5.0037319","title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions"},{"title":"A combinatorial study of electrochemical anion intercalation into graphite","doi":"10.1088/2053-1591/ac1965","publisher":"IOP Publishing","date_updated":"2022-10-10T08:23:07Z","date_created":"2022-10-10T08:22:50Z","author":[{"first_name":"Manjusha","full_name":"Chugh, Manjusha","id":"71511","last_name":"Chugh"},{"last_name":"Jain","full_name":"Jain, Mitisha","first_name":"Mitisha"},{"first_name":"Gang","last_name":"Wang","full_name":"Wang, Gang"},{"first_name":"Ali Shaygan","full_name":"Nia, Ali Shaygan","last_name":"Nia"},{"last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","id":"71051","first_name":"Hossein"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"}],"volume":8,"year":"2021","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.","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.","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","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).","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."},"intvolume":" 8","publication_status":"published","publication_identifier":{"issn":["2053-1591"]},"issue":"8","article_number":"085502","keyword":["Metals and Alloys","Polymers and Plastics","Surfaces","Coatings and Films","Biomaterials","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"_id":"33655","user_id":"71051","department":[{"_id":"613"}],"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"}],"status":"public","type":"journal_article","publication":"Materials Research Express"},{"_id":"33658","department":[{"_id":"613"}],"user_id":"71051","keyword":["Electrical and Electronic Engineering","Mechanical Engineering","Control and Systems Engineering"],"article_number":"1212","language":[{"iso":"eng"}],"publication":"Micromachines","type":"journal_article","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_updated":"2022-10-10T08:24:57Z","publisher":"MDPI AG","volume":12,"author":[{"last_name":"Partovi-Azar","full_name":"Partovi-Azar, Pouya","first_name":"Pouya"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"date_created":"2022-10-10T08:24:47Z","title":"Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase","doi":"10.3390/mi12101212","publication_identifier":{"issn":["2072-666X"]},"publication_status":"published","issue":"10","year":"2021","intvolume":" 12","citation":{"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","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.","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"}},{"intvolume":" 125","page":"13749-13758","citation":{"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.","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","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.","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."},"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","doi":"10.1021/acs.jpcc.1c03947","volume":125,"author":[{"full_name":"Sahoo, Sudhir K.","last_name":"Sahoo","first_name":"Sudhir K."},{"first_name":"Ivo F.","full_name":"Teixeira, Ivo F.","last_name":"Teixeira"},{"first_name":"Aakash","full_name":"Naik, Aakash","last_name":"Naik"},{"id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske","first_name":"Julian Joachim"},{"last_name":"Cruz","full_name":"Cruz, Daniel","first_name":"Daniel"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"last_name":"Savateev","full_name":"Savateev, Aleksandr","first_name":"Aleksandr"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"}],"date_updated":"2022-10-10T08:18:22Z","status":"public","type":"journal_article","department":[{"_id":"613"}],"user_id":"71051","_id":"33651","year":"2021","issue":"25","title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials","date_created":"2022-10-10T08:17:26Z","publisher":"American Chemical Society (ACS)","publication":"The Journal of Physical Chemistry C","language":[{"iso":"eng"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"]},{"status":"public","type":"journal_article","publication":"Computational Materials Science","language":[{"iso":"eng"}],"article_number":"110567","keyword":["Computational Mathematics","General Physics and Astronomy","Mechanics of Materials","General Materials Science","General Chemistry","General Computer Science"],"user_id":"71051","department":[{"_id":"613"}],"_id":"33657","citation":{"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","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.","short":"H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021).","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.","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.","ama":"Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. 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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","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.","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","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.","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} }"},"year":"2021","publication_status":"published","language":[{"iso":"eng"}],"user_id":"71051","department":[{"_id":"613"}],"_id":"33654","status":"public","editor":[{"last_name":"Razeghi","full_name":"Razeghi, Manijeh","first_name":"Manijeh"},{"last_name":"Baranov","full_name":"Baranov, Alexei N.","first_name":"Alexei N."}],"type":"conference","publication":"Terahertz Emitters, Receivers, and Applications XII"},{"type":"journal_article","publication":"Carbon","status":"public","_id":"33656","user_id":"71051","department":[{"_id":"613"}],"keyword":["General Chemistry","General Materials Science"],"language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["0008-6223"]},"year":"2021","citation":{"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","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.","short":"M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 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.","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"},"intvolume":" 181","page":"370-378","publisher":"Elsevier BV","date_updated":"2022-10-10T08:23:35Z","author":[{"first_name":"Mengying","last_name":"Wang","full_name":"Wang, Mengying"},{"last_name":"Ranjbar","full_name":"Ranjbar, Ahmad","first_name":"Ahmad"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Belosludov","full_name":"Belosludov, Rodion V.","first_name":"Rodion V."},{"first_name":"Yoshiyuki","full_name":"Kawazoe, Yoshiyuki","last_name":"Kawazoe"},{"last_name":"Liang","full_name":"Liang, Yunye","first_name":"Yunye"}],"date_created":"2022-10-10T08:23:22Z","volume":181,"title":"A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states","doi":"10.1016/j.carbon.2021.05.026"},{"intvolume":" 5","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.","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.","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","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","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)."},"year":"2021","issue":"1","publication_identifier":{"issn":["2515-7639"]},"publication_status":"published","doi":"10.1088/2515-7639/ac363d","title":"On topological materials as photocatalysts for water splitting by visible light","volume":5,"date_created":"2022-10-10T08:25:19Z","author":[{"first_name":"Ahmad","last_name":"Ranjbar","full_name":"Ranjbar, Ahmad"},{"first_name":"Hossein","full_name":"Mirhosseini, Hossein","id":"71051","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"}],"publisher":"IOP Publishing","date_updated":"2022-10-10T08:25:30Z","status":"public","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"}],"publication":"Journal of Physics: Materials","type":"journal_article","language":[{"iso":"eng"}],"keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"article_number":"015001","department":[{"_id":"613"}],"user_id":"71051","_id":"33659"},{"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","bibtex":"@article{da Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et al._2021, title={Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst}, volume={304}, DOI={10.1016/j.apcatb.2021.120965}, number={120965}, journal={Applied Catalysis B: Environmental}, publisher={Elsevier BV}, author={da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo, Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al.}, year={2021} }","mla":"da Silva, Marcos A. R., et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental, vol. 304, 120965, Elsevier BV, 2021, doi:10.1016/j.apcatb.2021.120965.","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).","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"},"intvolume":" 304","year":"2021","publication_status":"published","publication_identifier":{"issn":["0926-3373"]},"doi":"10.1016/j.apcatb.2021.120965","title":"Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst","date_created":"2022-10-11T08:14:22Z","author":[{"full_name":"da Silva, Marcos A.R.","last_name":"da Silva","first_name":"Marcos A.R."},{"first_name":"Ingrid F.","full_name":"Silva, Ingrid F.","last_name":"Silva"},{"last_name":"Xue","full_name":"Xue, Qi","first_name":"Qi"},{"full_name":"Lo, Benedict T.W.","last_name":"Lo","first_name":"Benedict T.W."},{"first_name":"Nadezda V.","full_name":"Tarakina, Nadezda V.","last_name":"Tarakina"},{"last_name":"Nunes","full_name":"Nunes, Barbara N.","first_name":"Barbara N."},{"full_name":"Adler, Peter","last_name":"Adler","first_name":"Peter"},{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"first_name":"Detlef W.","last_name":"Bahnemann","full_name":"Bahnemann, Detlef W."},{"last_name":"López-Salas","full_name":"López-Salas, Nieves","first_name":"Nieves"},{"full_name":"Savateev, Aleksandr","last_name":"Savateev","first_name":"Aleksandr"},{"first_name":"Caue","last_name":"Ribeiro","full_name":"Ribeiro, Caue"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"first_name":"Ivo F.","last_name":"Teixeira","full_name":"Teixeira, Ivo F."}],"volume":304,"publisher":"Elsevier BV","date_updated":"2022-10-11T08:14:47Z","status":"public","type":"journal_article","publication":"Applied Catalysis B: Environmental","language":[{"iso":"eng"}],"article_number":"120965","keyword":["Process Chemistry and Technology","General Environmental Science","Catalysis"],"user_id":"71051","department":[{"_id":"613"}],"_id":"33681"},{"publication_identifier":{"issn":["1477-9226","1477-9234"]},"publication_status":"published","issue":"4","year":"2021","page":"1384-1394","intvolume":" 51","citation":{"bibtex":"@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum}, volume={51}, DOI={10.1039/d1dt03753f}, number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394} }","mla":"Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions, vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:10.1039/d1dt03753f.","short":"L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.","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","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.","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.","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"},"date_updated":"2022-10-11T08:08:35Z","publisher":"Royal Society of Chemistry (RSC)","volume":51,"date_created":"2022-10-11T08:08:11Z","author":[{"full_name":"Mai, Lukas","last_name":"Mai","first_name":"Lukas"},{"full_name":"Maniar, Dina","last_name":"Maniar","first_name":"Dina"},{"last_name":"Zysk","id":"14757","full_name":"Zysk, Frederik","first_name":"Frederik"},{"last_name":"Schöbel","full_name":"Schöbel, Judith","first_name":"Judith"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"last_name":"Loos","full_name":"Loos, Katja","first_name":"Katja"},{"first_name":"Anjana","full_name":"Devi, Anjana","last_name":"Devi"}],"title":"Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum","doi":"10.1039/d1dt03753f","publication":"Dalton Transactions","type":"journal_article","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."}],"status":"public","_id":"33675","department":[{"_id":"613"}],"user_id":"71051","keyword":["Inorganic Chemistry"],"language":[{"iso":"eng"}]},{"year":"2021","citation":{"ama":"Wortmann M, Viertel K, Welle A, et al. Anomalous bulk diffusion of methylene diphenyl diisocyanate in silicone elastomer. International Journal of Heat and Mass Transfer. 2021;177. doi:10.1016/j.ijheatmasstransfer.2021.121536","chicago":"Wortmann, Martin, Klaus Viertel, Alexander Welle, Waldemar Keil, Natalie Frese, Wiebke Hachmann, Philipp Krieger, et al. “Anomalous Bulk Diffusion of Methylene Diphenyl Diisocyanate in Silicone Elastomer.” International Journal of Heat and Mass Transfer 177 (2021). https://doi.org/10.1016/j.ijheatmasstransfer.2021.121536.","ieee":"M. Wortmann et al., “Anomalous bulk diffusion of methylene diphenyl diisocyanate in silicone elastomer,” International Journal of Heat and Mass Transfer, vol. 177, Art. no. 121536, 2021, doi: 10.1016/j.ijheatmasstransfer.2021.121536.","bibtex":"@article{Wortmann_Viertel_Welle_Keil_Frese_Hachmann_Krieger_Brikmann_Schmidt_Moritzer_et al._2021, title={Anomalous bulk diffusion of methylene diphenyl diisocyanate in silicone elastomer}, volume={177}, DOI={10.1016/j.ijheatmasstransfer.2021.121536}, number={121536}, journal={International Journal of Heat and Mass Transfer}, publisher={Elsevier BV}, author={Wortmann, Martin and Viertel, Klaus and Welle, Alexander and Keil, Waldemar and Frese, Natalie and Hachmann, Wiebke and Krieger, Philipp and Brikmann, Johannes and Schmidt, Claudia and Moritzer, Elmar and et al.}, year={2021} }","mla":"Wortmann, Martin, et al. “Anomalous Bulk Diffusion of Methylene Diphenyl Diisocyanate in Silicone Elastomer.” International Journal of Heat and Mass Transfer, vol. 177, 121536, Elsevier BV, 2021, doi:10.1016/j.ijheatmasstransfer.2021.121536.","short":"M. Wortmann, K. Viertel, A. Welle, W. Keil, N. Frese, W. Hachmann, P. Krieger, J. Brikmann, C. Schmidt, E. Moritzer, B. Hüsgen, International Journal of Heat and Mass Transfer 177 (2021).","apa":"Wortmann, M., Viertel, K., Welle, A., Keil, W., Frese, N., Hachmann, W., Krieger, P., Brikmann, J., Schmidt, C., Moritzer, E., & Hüsgen, B. (2021). Anomalous bulk diffusion of methylene diphenyl diisocyanate in silicone elastomer. International Journal of Heat and Mass Transfer, 177, Article 121536. https://doi.org/10.1016/j.ijheatmasstransfer.2021.121536"},"intvolume":" 177","publication_status":"published","quality_controlled":"1","publication_identifier":{"issn":["0017-9310"]},"title":"Anomalous bulk diffusion of methylene diphenyl diisocyanate in silicone elastomer","doi":"10.1016/j.ijheatmasstransfer.2021.121536","date_updated":"2023-01-07T10:25:55Z","publisher":"Elsevier BV","author":[{"first_name":"Martin","last_name":"Wortmann","full_name":"Wortmann, Martin"},{"first_name":"Klaus","full_name":"Viertel, Klaus","last_name":"Viertel"},{"first_name":"Alexander","last_name":"Welle","full_name":"Welle, Alexander"},{"full_name":"Keil, Waldemar","last_name":"Keil","first_name":"Waldemar"},{"first_name":"Natalie","full_name":"Frese, Natalie","last_name":"Frese"},{"first_name":"Wiebke","last_name":"Hachmann","full_name":"Hachmann, Wiebke"},{"full_name":"Krieger, Philipp","last_name":"Krieger","first_name":"Philipp"},{"last_name":"Brikmann","full_name":"Brikmann, Johannes","first_name":"Johannes"},{"first_name":"Claudia","last_name":"Schmidt","orcid":"0000-0003-3179-9997","id":"466","full_name":"Schmidt, Claudia"},{"full_name":"Moritzer, Elmar","id":"20531","last_name":"Moritzer","first_name":"Elmar"},{"first_name":"Bruno","last_name":"Hüsgen","full_name":"Hüsgen, Bruno"}],"date_created":"2023-01-06T12:20:46Z","volume":177,"status":"public","type":"journal_article","publication":"International Journal of Heat and Mass Transfer","article_number":"121536","article_type":"original","keyword":["Fluid Flow and Transfer Processes","Mechanical Engineering","Condensed Matter Physics"],"language":[{"iso":"eng"}],"_id":"35327","user_id":"466","department":[{"_id":"2"},{"_id":"9"},{"_id":"315"}]},{"status":"public","publication":"Seminar","type":"journal_article","article_type":"original","language":[{"iso":"ger"}],"_id":"29189","department":[{"_id":"386"},{"_id":"33"}],"user_id":"44191","year":"2021","intvolume":" 4","page":"91-105","citation":{"apa":"Rogge, T., Vogelsang, C., & Pollmeier, P. (2021). Wie erleben Lehramtsstudierende unterschiedliche Feedbacksituationen im Praxissemester? – Analysen auf Basis einer Interviewstudie zum Einsatz von Unterrichtsvideografien. Seminar, 4, 91–105.","bibtex":"@article{Rogge_Vogelsang_Pollmeier_2021, title={Wie erleben Lehramtsstudierende unterschiedliche Feedbacksituationen im Praxissemester? – Analysen auf Basis einer Interviewstudie zum Einsatz von Unterrichtsvideografien}, volume={4}, journal={Seminar}, author={Rogge, Tim and Vogelsang, Christoph and Pollmeier, Pascal}, year={2021}, pages={91–105} }","short":"T. Rogge, C. Vogelsang, P. Pollmeier, Seminar 4 (2021) 91–105.","mla":"Rogge, Tim, et al. “Wie erleben Lehramtsstudierende unterschiedliche Feedbacksituationen im Praxissemester? – Analysen auf Basis einer Interviewstudie zum Einsatz von Unterrichtsvideografien.” Seminar, vol. 4, 2021, pp. 91–105.","ama":"Rogge T, Vogelsang C, Pollmeier P. Wie erleben Lehramtsstudierende unterschiedliche Feedbacksituationen im Praxissemester? – Analysen auf Basis einer Interviewstudie zum Einsatz von Unterrichtsvideografien. Seminar. 2021;4:91-105.","chicago":"Rogge, Tim, Christoph Vogelsang, and Pascal Pollmeier. “Wie erleben Lehramtsstudierende unterschiedliche Feedbacksituationen im Praxissemester? – Analysen auf Basis einer Interviewstudie zum Einsatz von Unterrichtsvideografien.” Seminar 4 (2021): 91–105.","ieee":"T. Rogge, C. Vogelsang, and P. Pollmeier, “Wie erleben Lehramtsstudierende unterschiedliche Feedbacksituationen im Praxissemester? – Analysen auf Basis einer Interviewstudie zum Einsatz von Unterrichtsvideografien,” Seminar, vol. 4, pp. 91–105, 2021."},"publication_identifier":{"issn":["1431-2859"]},"quality_controlled":"1","publication_status":"published","title":"Wie erleben Lehramtsstudierende unterschiedliche Feedbacksituationen im Praxissemester? – Analysen auf Basis einer Interviewstudie zum Einsatz von Unterrichtsvideografien","main_file_link":[{"url":"https://bak-lehrerbildung.de/publikationen/20-jahre-pisa"}],"date_updated":"2023-01-10T13:07:18Z","volume":4,"author":[{"first_name":"Tim","last_name":"Rogge","full_name":"Rogge, Tim"},{"first_name":"Christoph","id":"4245","full_name":"Vogelsang, Christoph","last_name":"Vogelsang"},{"id":"44191","full_name":"Pollmeier, Pascal","last_name":"Pollmeier","first_name":"Pascal"}],"date_created":"2022-01-10T08:14:23Z"},{"publication":"ACS Catalysis","abstract":[{"text":"For entropic reasons, the synthesis of macrocycles via olefin ring-closing metathesis (RCM) is impeded by competing acyclic diene metathesis (ADMET) oligomerization. With cationic molybdenum imido alkylidene N-heterocyclic carbene (NHC) complexes confined in tailored ordered mesoporous silica, RCM can be run with macrocyclization selectivities up to 98% and high substrate concentrations up to 0.1 M. Molecular dynamics simulations show that the high conversions are a direct result of the proximity between the surface-bound catalyst, proven by extended X-ray absorption spectroscopy, and the surface-located substrates. Back-diffusion of the macrocycles decreases with decreasing pore diameter of the silica and is responsible for the high macrocyclization efficiency. Also, Z-selectivity increases with decreasing pore diameter and increasing Tolman electronic parameter of the NHC. Running reactions at different concentrations allows for identifying the optimum substrate concentration for each material and substrate combination.","lang":"eng"}],"keyword":["Catalysis","General Chemistry"],"language":[{"iso":"eng"}],"issue":"18","year":"2021","publisher":"American Chemical Society (ACS)","date_created":"2023-01-30T16:49:07Z","title":"Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes","type":"journal_article","status":"public","_id":"41001","user_id":"48467","department":[{"_id":"35"},{"_id":"306"}],"article_type":"original","publication_status":"published","publication_identifier":{"issn":["2155-5435","2155-5435"]},"citation":{"ama":"Ziegler F, Kraus H, Benedikter MJ, et al. Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes. ACS Catalysis. 2021;11(18):11570-11578. doi:10.1021/acscatal.1c03057","ieee":"F. Ziegler et al., “Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes,” ACS Catalysis, vol. 11, no. 18, pp. 11570–11578, 2021, doi: 10.1021/acscatal.1c03057.","chicago":"Ziegler, Felix, Hamzeh Kraus, Mathis J. Benedikter, Dongren Wang, Johanna R. Bruckner, Michał Nowakowski, Kilian Weißer, et al. “Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes.” ACS Catalysis 11, no. 18 (2021): 11570–78. https://doi.org/10.1021/acscatal.1c03057.","mla":"Ziegler, Felix, et al. “Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes.” ACS Catalysis, vol. 11, no. 18, American Chemical Society (ACS), 2021, pp. 11570–78, doi:10.1021/acscatal.1c03057.","bibtex":"@article{Ziegler_Kraus_Benedikter_Wang_Bruckner_Nowakowski_Weißer_Solodenko_Schmitz_Bauer_et al._2021, title={Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes}, volume={11}, DOI={10.1021/acscatal.1c03057}, number={18}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Ziegler, Felix and Kraus, Hamzeh and Benedikter, Mathis J. and Wang, Dongren and Bruckner, Johanna R. and Nowakowski, Michał and Weißer, Kilian and Solodenko, Helena and Schmitz, Guido and Bauer, Matthias and et al.}, year={2021}, pages={11570–11578} }","short":"F. Ziegler, H. Kraus, M.J. Benedikter, D. Wang, J.R. Bruckner, M. Nowakowski, K. Weißer, H. Solodenko, G. Schmitz, M. Bauer, N. Hansen, M.R. Buchmeiser, ACS Catalysis 11 (2021) 11570–11578.","apa":"Ziegler, F., Kraus, H., Benedikter, M. J., Wang, D., Bruckner, J. R., Nowakowski, M., Weißer, K., Solodenko, H., Schmitz, G., Bauer, M., Hansen, N., & Buchmeiser, M. R. (2021). Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes. ACS Catalysis, 11(18), 11570–11578. https://doi.org/10.1021/acscatal.1c03057"},"intvolume":" 11","page":"11570-11578","date_updated":"2024-05-07T11:44:19Z","author":[{"first_name":"Felix","last_name":"Ziegler","full_name":"Ziegler, Felix"},{"full_name":"Kraus, Hamzeh","last_name":"Kraus","first_name":"Hamzeh"},{"full_name":"Benedikter, Mathis J.","last_name":"Benedikter","first_name":"Mathis J."},{"first_name":"Dongren","full_name":"Wang, Dongren","last_name":"Wang"},{"first_name":"Johanna R.","last_name":"Bruckner","full_name":"Bruckner, Johanna R."},{"id":"78878","full_name":"Nowakowski, Michał","orcid":"0000-0002-3734-7011","last_name":"Nowakowski","first_name":"Michał"},{"first_name":"Kilian","last_name":"Weißer","full_name":"Weißer, Kilian"},{"last_name":"Solodenko","full_name":"Solodenko, Helena","first_name":"Helena"},{"last_name":"Schmitz","full_name":"Schmitz, Guido","first_name":"Guido"},{"full_name":"Bauer, Matthias","id":"47241","orcid":"0000-0002-9294-6076","last_name":"Bauer","first_name":"Matthias"},{"first_name":"Niels","last_name":"Hansen","full_name":"Hansen, Niels"},{"full_name":"Buchmeiser, Michael R.","last_name":"Buchmeiser","first_name":"Michael R."}],"volume":11,"doi":"10.1021/acscatal.1c03057"},{"year":"2021","issue":"68","title":"Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes","publisher":"Wiley","date_created":"2023-01-30T16:48:41Z","abstract":[{"lang":"eng","text":"Rh(I) NHC and Rh(III) Cp* NHC complexes (Cp*=pentamethylcyclopentadienyl, NHC=N-heterocyclic carbene=pyrid-2-ylimidazol-2-ylidene (Py−Im), thiophen-2-ylimidazol-2-ylidene) are presented. Selected catalysts were selectively immobilized inside the mesopores of SBA-15 with average pore diameters of 5.0 and 6.2 nm. Together with their homogenous progenitors, the immobilized catalysts were used in the hydrosilylation of terminal alkynes. For aromatic alkynes, both the neutral and cationic Rh(I) complexes showed excellent reactivity with exclusive formation of the β(E)-isomer. For aliphatic alkynes, however, selectivity of the Rh(I) complexes was low. By contrast, the neutral and cationic Rh(III) Cp* NHC complexes proved to be highly regio- and stereoselective catalysts, allowing for the formation of the thermodynamically less stable β-(Z)-vinylsilane isomers at room temperature. Notably, the SBA-15 immobilized Rh(I) catalysts, in which the pore walls provide an additional confinement, showed excellent β-(Z)-selectivity in the hydrosilylation of aliphatic alkynes, too. Also, in the case of 4-aminophenylacetylene, selective formation of the β(Z)-isomer was observed with a neutral SBA-15 supported Rh(III) Cp* NHC complex but not with its homogenous counterpart. These are the first examples of high β(Z)-selectivity in the hydrosilylation of alkynes by confinement generated upon immobilization inside mesoporous silica."}],"publication":"Chemistry – A European Journal","keyword":["General Chemistry","Catalysis","Organic Chemistry"],"language":[{"iso":"eng"}],"page":"17220-17229","intvolume":" 27","citation":{"bibtex":"@article{Panyam_Atwi_Ziegler_Frey_Nowakowski_Bauer_Buchmeiser_2021, title={Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes}, volume={27}, DOI={10.1002/chem.202103099}, number={68}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Panyam, Pradeep K. R. and Atwi, Boshra and Ziegler, Felix and Frey, Wolfgang and Nowakowski, Michał and Bauer, Matthias and Buchmeiser, Michael R.}, year={2021}, pages={17220–17229} }","short":"P.K.R. Panyam, B. Atwi, F. Ziegler, W. Frey, M. Nowakowski, M. Bauer, M.R. Buchmeiser, Chemistry – A European Journal 27 (2021) 17220–17229.","mla":"Panyam, Pradeep K. R., et al. “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes.” Chemistry – A European Journal, vol. 27, no. 68, Wiley, 2021, pp. 17220–29, doi:10.1002/chem.202103099.","apa":"Panyam, P. K. R., Atwi, B., Ziegler, F., Frey, W., Nowakowski, M., Bauer, M., & Buchmeiser, M. R. (2021). Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes. Chemistry – A European Journal, 27(68), 17220–17229. https://doi.org/10.1002/chem.202103099","ieee":"P. K. R. Panyam et al., “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes,” Chemistry – A European Journal, vol. 27, no. 68, pp. 17220–17229, 2021, doi: 10.1002/chem.202103099.","chicago":"Panyam, Pradeep K. R., Boshra Atwi, Felix Ziegler, Wolfgang Frey, Michał Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes.” Chemistry – A European Journal 27, no. 68 (2021): 17220–29. https://doi.org/10.1002/chem.202103099.","ama":"Panyam PKR, Atwi B, Ziegler F, et al. Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes. Chemistry – A European Journal. 2021;27(68):17220-17229. doi:10.1002/chem.202103099"},"publication_identifier":{"issn":["0947-6539","1521-3765"]},"publication_status":"published","doi":"10.1002/chem.202103099","date_updated":"2024-05-07T11:43:40Z","volume":27,"author":[{"first_name":"Pradeep K. R.","last_name":"Panyam","full_name":"Panyam, Pradeep K. R."},{"first_name":"Boshra","full_name":"Atwi, Boshra","last_name":"Atwi"},{"last_name":"Ziegler","full_name":"Ziegler, Felix","first_name":"Felix"},{"full_name":"Frey, Wolfgang","last_name":"Frey","first_name":"Wolfgang"},{"id":"78878","full_name":"Nowakowski, Michał","orcid":"0000-0002-3734-7011","last_name":"Nowakowski","first_name":"Michał"},{"last_name":"Bauer","orcid":"0000-0002-9294-6076","id":"47241","full_name":"Bauer, Matthias","first_name":"Matthias"},{"first_name":"Michael R.","full_name":"Buchmeiser, Michael R.","last_name":"Buchmeiser"}],"status":"public","type":"journal_article","article_type":"original","_id":"40999","department":[{"_id":"35"},{"_id":"306"}],"user_id":"48467"},{"keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry"],"language":[{"iso":"eng"}],"abstract":[{"text":"Platinum hydride species catalyze a number of interesting organic reactions. However, their reactions typically involve the use of high loadings of noble metal and are difficult to recycle, making them somewhat unsustainable. We have synthesized surface-immobilized Pt–H species via oxidative addition of surface OH groups to Pt(PtBu3)2 (1), a rarely used immobilization technique in surface organometallic chemistry. The hydride species thus made were characterized by infrared, magic-angle spinning nuclear magnetic resonance, and X-ray absorption spectroscopies and catalyzed both olefin isomerization and cycloisomerization of a 1,6 enyne (5) with a high selectivity and low Pt loading.","lang":"eng"}],"publication":"Organometallics","title":"Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations","publisher":"American Chemical Society (ACS)","date_created":"2023-01-30T17:00:10Z","year":"2021","issue":"11","article_type":"original","_id":"41009","user_id":"48467","department":[{"_id":"35"},{"_id":"306"}],"status":"public","type":"journal_article","doi":"10.1021/acs.organomet.1c00216","date_updated":"2024-05-07T11:43:17Z","author":[{"first_name":"Sarah","last_name":"Maier","full_name":"Maier, Sarah"},{"first_name":"Steve P.","full_name":"Cronin, Steve P.","last_name":"Cronin"},{"first_name":"Manh-Anh","full_name":"Vu Dinh, Manh-Anh","last_name":"Vu Dinh"},{"first_name":"Zheng","full_name":"Li, Zheng","last_name":"Li"},{"first_name":"Michael","last_name":"Dyballa","full_name":"Dyballa, Michael"},{"orcid":"0000-0002-3734-7011","last_name":"Nowakowski","id":"78878","full_name":"Nowakowski, Michał","first_name":"Michał"},{"first_name":"Matthias","id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076"},{"full_name":"Estes, Deven P.","last_name":"Estes","first_name":"Deven P."}],"volume":40,"citation":{"apa":"Maier, S., Cronin, S. P., Vu Dinh, M.-A., Li, Z., Dyballa, M., Nowakowski, M., Bauer, M., & Estes, D. P. (2021). Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations. Organometallics, 40(11), 1751–1757. https://doi.org/10.1021/acs.organomet.1c00216","short":"S. Maier, S.P. Cronin, M.-A. Vu Dinh, Z. Li, M. Dyballa, M. Nowakowski, M. Bauer, D.P. Estes, Organometallics 40 (2021) 1751–1757.","mla":"Maier, Sarah, et al. “Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations.” Organometallics, vol. 40, no. 11, American Chemical Society (ACS), 2021, pp. 1751–57, doi:10.1021/acs.organomet.1c00216.","bibtex":"@article{Maier_Cronin_Vu Dinh_Li_Dyballa_Nowakowski_Bauer_Estes_2021, title={Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations}, volume={40}, DOI={10.1021/acs.organomet.1c00216}, number={11}, journal={Organometallics}, publisher={American Chemical Society (ACS)}, author={Maier, Sarah and Cronin, Steve P. and Vu Dinh, Manh-Anh and Li, Zheng and Dyballa, Michael and Nowakowski, Michał and Bauer, Matthias and Estes, Deven P.}, year={2021}, pages={1751–1757} }","ieee":"S. Maier et al., “Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations,” Organometallics, vol. 40, no. 11, pp. 1751–1757, 2021, doi: 10.1021/acs.organomet.1c00216.","chicago":"Maier, Sarah, Steve P. Cronin, Manh-Anh Vu Dinh, Zheng Li, Michael Dyballa, Michał Nowakowski, Matthias Bauer, and Deven P. Estes. “Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations.” Organometallics 40, no. 11 (2021): 1751–57. https://doi.org/10.1021/acs.organomet.1c00216.","ama":"Maier S, Cronin SP, Vu Dinh M-A, et al. Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations. Organometallics. 2021;40(11):1751-1757. doi:10.1021/acs.organomet.1c00216"},"intvolume":" 40","page":"1751-1757","publication_status":"published","publication_identifier":{"issn":["0276-7333","1520-6041"]}},{"publication":"Chemistry – A European Journal","keyword":["Photocatalytic Hydrogen Production","Catalysis","Inorganic Chemistry"],"language":[{"iso":"eng"}],"year":"2021","issue":"38","title":"Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad","publisher":"Wiley","date_created":"2022-03-09T08:20:58Z","status":"public","type":"journal_article","_id":"30216","user_id":"48467","department":[{"_id":"306"}],"citation":{"chicago":"Huber-Gedert, Marina, Michał Nowakowski, Ahmet Kertmen, Lukas Burkhardt, Natalia Lindner, Roland Schoch, Regine Herbst‐Irmer, et al. “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad.” Chemistry – A European Journal 27, no. 38 (2021): 9905–18. https://doi.org/10.1002/chem.202100766.","ieee":"M. Huber-Gedert et al., “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad,” Chemistry – A European Journal, vol. 27, no. 38, pp. 9905–9918, 2021, doi: 10.1002/chem.202100766.","ama":"Huber-Gedert M, Nowakowski M, Kertmen A, et al. Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad. Chemistry – A European Journal. 2021;27(38):9905-9918. doi:10.1002/chem.202100766","bibtex":"@article{Huber-Gedert_Nowakowski_Kertmen_Burkhardt_Lindner_Schoch_Herbst‐Irmer_Neuba_Schmitz_Choi_et al._2021, title={Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad}, volume={27}, DOI={10.1002/chem.202100766}, number={38}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Huber-Gedert, Marina and Nowakowski, Michał and Kertmen, Ahmet and Burkhardt, Lukas and Lindner, Natalia and Schoch, Roland and Herbst‐Irmer, Regine and Neuba, Adam and Schmitz, Lennart and Choi, Tae‐Kyu and et al.}, year={2021}, pages={9905–9918} }","mla":"Huber-Gedert, Marina, et al. “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad.” Chemistry – A European Journal, vol. 27, no. 38, Wiley, 2021, pp. 9905–18, doi:10.1002/chem.202100766.","short":"M. Huber-Gedert, M. Nowakowski, A. Kertmen, L. Burkhardt, N. Lindner, R. Schoch, R. Herbst‐Irmer, A. Neuba, L. Schmitz, T. Choi, J. Kubicki, W. Gawelda, M. Bauer, Chemistry – A European Journal 27 (2021) 9905–9918.","apa":"Huber-Gedert, M., Nowakowski, M., Kertmen, A., Burkhardt, L., Lindner, N., Schoch, R., Herbst‐Irmer, R., Neuba, A., Schmitz, L., Choi, T., Kubicki, J., Gawelda, W., & Bauer, M. (2021). Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad. Chemistry – A European Journal, 27(38), 9905–9918. https://doi.org/10.1002/chem.202100766"},"page":"9905-9918","intvolume":" 27","publication_status":"published","publication_identifier":{"issn":["0947-6539","1521-3765"]},"doi":"10.1002/chem.202100766","date_updated":"2024-05-07T11:44:08Z","author":[{"first_name":"Marina","last_name":"Huber-Gedert","id":"38352","full_name":"Huber-Gedert, Marina"},{"id":"78878","full_name":"Nowakowski, Michał","orcid":"0000-0002-3734-7011","last_name":"Nowakowski","first_name":"Michał"},{"first_name":"Ahmet","last_name":"Kertmen","full_name":"Kertmen, Ahmet"},{"full_name":"Burkhardt, Lukas","id":"54038","last_name":"Burkhardt","orcid":"0000-0003-0747-9811","first_name":"Lukas"},{"first_name":"Natalia","last_name":"Lindner","full_name":"Lindner, Natalia"},{"first_name":"Roland","full_name":"Schoch, Roland","last_name":"Schoch"},{"full_name":"Herbst‐Irmer, Regine","last_name":"Herbst‐Irmer","first_name":"Regine"},{"last_name":"Neuba","full_name":"Neuba, Adam","first_name":"Adam"},{"full_name":"Schmitz, Lennart","last_name":"Schmitz","first_name":"Lennart"},{"full_name":"Choi, Tae‐Kyu","last_name":"Choi","first_name":"Tae‐Kyu"},{"full_name":"Kubicki, Jacek","last_name":"Kubicki","first_name":"Jacek"},{"full_name":"Gawelda, Wojciech","last_name":"Gawelda","first_name":"Wojciech"},{"last_name":"Bauer","orcid":"0000-0002-9294-6076","id":"47241","full_name":"Bauer, Matthias","first_name":"Matthias"}],"volume":27}]