--- _id: '33591' author: - first_name: Sara full_name: Rezat, Sara id: '58338' last_name: Rezat - first_name: Cynthia full_name: Arnold, Cynthia id: '7335' last_name: Arnold citation: ama: Rezat S, Arnold C. Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten. Praxis Deutsch 285. Published online 2021:38-40. apa: Rezat, S., & Arnold, C. (2021). Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten. Praxis Deutsch 285, 38–40. bibtex: '@article{Rezat_Arnold_2021, title={Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten}, journal={Praxis Deutsch 285}, author={Rezat, Sara and Arnold, Cynthia}, year={2021}, pages={38–40} }' chicago: Rezat, Sara, and Cynthia Arnold. “Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten.” Praxis Deutsch 285, 2021, 38–40. ieee: S. Rezat and C. Arnold, “Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten,” Praxis Deutsch 285, pp. 38–40, 2021. mla: Rezat, Sara, and Cynthia Arnold. “Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten.” Praxis Deutsch 285, 2021, pp. 38–40. short: S. Rezat, C. Arnold, Praxis Deutsch 285 (2021) 38–40. date_created: 2022-10-09T20:59:52Z date_updated: 2022-10-09T21:00:05Z department: - _id: '463' language: - iso: ger page: 38-40 publication: Praxis Deutsch 285 status: public title: Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten type: journal_article user_id: '49063' year: '2021' ... --- _id: '33590' author: - first_name: Sara full_name: Rezat, Sara id: '58338' last_name: Rezat - first_name: Helmuth full_name: Feilke, Helmuth last_name: Feilke citation: ama: Rezat S, Feilke H. Erklärtexte lesen und schreiben. Basisartikel. Praxis Deutsch 285. Published online 2021:4-13. apa: Rezat, S., & Feilke, H. (2021). Erklärtexte lesen und schreiben. Basisartikel. Praxis Deutsch 285, 4–13. bibtex: '@article{Rezat_Feilke_2021, title={Erklärtexte lesen und schreiben. Basisartikel}, journal={Praxis Deutsch 285}, author={Rezat, Sara and Feilke, Helmuth}, year={2021}, pages={4–13} }' chicago: Rezat, Sara, and Helmuth Feilke. “Erklärtexte lesen und schreiben. Basisartikel.” Praxis Deutsch 285, 2021, 4–13. ieee: S. Rezat and H. Feilke, “Erklärtexte lesen und schreiben. Basisartikel,” Praxis Deutsch 285, pp. 4–13, 2021. mla: Rezat, Sara, and Helmuth Feilke. “Erklärtexte lesen und schreiben. Basisartikel.” Praxis Deutsch 285, 2021, pp. 4–13. short: S. Rezat, H. Feilke, Praxis Deutsch 285 (2021) 4–13. date_created: 2022-10-09T20:58:04Z date_updated: 2022-10-09T20:58:10Z department: - _id: '463' language: - iso: ger page: 4-13 publication: Praxis Deutsch 285 status: public title: Erklärtexte lesen und schreiben. Basisartikel type: journal_article user_id: '49063' year: '2021' ... --- _id: '33643' 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. author: - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Ralf full_name: Walczak, Ralf last_name: Walczak - first_name: Jan D. full_name: Epping, Jan D. last_name: Epping - first_name: Sol full_name: Youk, Sol last_name: Youk - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Martin full_name: Oschatz, Martin last_name: Oschatz citation: 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 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} }' chicago: 'Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.' ieee: 'J. J. Heske et al., “When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials,” Journal of Materials Chemistry A, vol. 9, no. 39, pp. 22563–22572, 2021, doi: 10.1039/d1ta05122a.' 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. 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. date_created: 2022-10-10T08:08:53Z date_updated: 2022-10-10T08:09:44Z department: - _id: '613' doi: 10.1039/d1ta05122a intvolume: ' 9' issue: '39' keyword: - General Materials Science - Renewable Energy - Sustainability and the Environment - General Chemistry language: - iso: eng page: 22563-22572 publication: Journal of Materials Chemistry A publication_identifier: issn: - 2050-7488 - 2050-7496 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public 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 type: journal_article user_id: '71051' volume: 9 year: '2021' ... --- _id: '33645' abstract: - lang: eng 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. article_number: '2456' author: - first_name: Deepak full_name: Ojha, Deepak last_name: Ojha - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: 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 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 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} }' 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. 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.' 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). date_created: 2022-10-10T08:12:00Z date_updated: 2022-10-10T08:12:16Z department: - _id: '613' doi: 10.1038/s41598-021-81635-4 intvolume: ' 11' issue: '1' keyword: - Multidisciplinary language: - iso: eng publication: Scientific Reports publication_identifier: issn: - 2045-2322 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy type: journal_article user_id: '71051' volume: 11 year: '2021' ... --- _id: '33644' author: - first_name: Svetlana full_name: Pylaeva, Svetlana id: '78888' last_name: Pylaeva - first_name: Patrick full_name: Marx, Patrick last_name: Marx - first_name: Gurjot full_name: Singh, Gurjot last_name: Singh - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Michael full_name: Roemelt, Michael last_name: Roemelt - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 citation: 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} }' 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.' 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. date_created: 2022-10-10T08:10:52Z date_updated: 2022-10-10T08:11:18Z department: - _id: '613' doi: 10.1021/acs.jpca.0c11296 intvolume: ' 125' issue: '3' keyword: - Physical and Theoretical Chemistry language: - iso: eng page: 867-874 publication: The Journal of Physical Chemistry A publication_identifier: issn: - 1089-5639 - 1520-5215 publication_status: published publisher: American Chemical Society (ACS) status: public title: Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids type: journal_article user_id: '71051' volume: 125 year: '2021' ... --- _id: '33649' article_number: '2000269' author: - first_name: Jan full_name: Kessler, Jan id: '65425' last_name: Kessler orcid: 0000-0002-8705-6992 - first_name: Francesco full_name: Calcavecchia, Francesco last_name: Calcavecchia - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: 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 bibtex: '@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={10.1002/adts.202000269}, number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley}, author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021} }' chicago: Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269. 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.' 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. short: J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021). date_created: 2022-10-10T08:15:23Z date_updated: 2022-10-10T08:15:37Z department: - _id: '613' doi: 10.1002/adts.202000269 intvolume: ' 4' issue: '4' keyword: - Multidisciplinary - Modeling and Simulation - Numerical Analysis - Statistics and Probability language: - iso: eng publication: Advanced Theory and Simulations publication_identifier: issn: - 2513-0390 - 2513-0390 publication_status: published publisher: Wiley status: public title: Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo type: journal_article user_id: '71051' volume: 4 year: '2021' ... --- _id: '33648' article_number: '074107' author: - first_name: Alireza full_name: Ghasemi, Alireza id: '77282' last_name: Ghasemi - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne 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 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} }' 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. 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.' 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). date_created: 2022-10-10T08:14:44Z date_updated: 2022-10-10T08:14:57Z department: - _id: '613' doi: 10.1063/5.0037319 intvolume: ' 154' issue: '7' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng publication: The Journal of Chemical Physics publication_identifier: issn: - 0021-9606 - 1089-7690 publication_status: published publisher: AIP Publishing status: public title: Artificial neural networks for the kinetic energy functional of non-interacting fermions type: journal_article user_id: '71051' volume: 154 year: '2021' ... --- _id: '33655' 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." article_number: '085502' author: - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Mitisha full_name: Jain, Mitisha last_name: Jain - first_name: Gang full_name: Wang, Gang last_name: Wang - first_name: Ali Shaygan full_name: Nia, Ali Shaygan last_name: Nia - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne 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 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} }' 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. short: M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021). date_created: 2022-10-10T08:22:50Z date_updated: 2022-10-10T08:23:07Z department: - _id: '613' doi: 10.1088/2053-1591/ac1965 intvolume: ' 8' issue: '8' keyword: - Metals and Alloys - Polymers and Plastics - Surfaces - Coatings and Films - Biomaterials - Electronic - Optical and Magnetic Materials language: - iso: eng publication: Materials Research Express publication_identifier: issn: - 2053-1591 publication_status: published publisher: IOP Publishing status: public title: A combinatorial study of electrochemical anion intercalation into graphite type: journal_article user_id: '71051' volume: 8 year: '2021' ... --- _id: '33658' 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. article_number: '1212' author: - first_name: Pouya full_name: Partovi-Azar, Pouya last_name: Partovi-Azar - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212' apa: 'Partovi-Azar, P., & Kühne, T. (2021). Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article 1212. https://doi.org/10.3390/mi12101212' bibtex: '@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={10.3390/mi12101212}, number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar, Pouya and Kühne, Thomas}, year={2021} }' 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.' 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.' 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.' short: P. Partovi-Azar, T. Kühne, Micromachines 12 (2021). date_created: 2022-10-10T08:24:47Z date_updated: 2022-10-10T08:24:57Z department: - _id: '613' doi: 10.3390/mi12101212 intvolume: ' 12' issue: '10' keyword: - Electrical and Electronic Engineering - Mechanical Engineering - Control and Systems Engineering language: - iso: eng publication: Micromachines publication_identifier: issn: - 2072-666X publication_status: published publisher: MDPI AG status: public title: 'Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase' type: journal_article user_id: '71051' volume: 12 year: '2021' ... --- _id: '33651' author: - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Ivo F. full_name: Teixeira, Ivo F. last_name: Teixeira - first_name: Aakash full_name: Naik, Aakash last_name: Naik - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Daniel full_name: Cruz, Daniel last_name: Cruz - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Aleksandr full_name: Savateev, Aleksandr last_name: Savateev - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: 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 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} }' 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.' 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. 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. date_created: 2022-10-10T08:17:26Z date_updated: 2022-10-10T08:18:22Z department: - _id: '613' doi: 10.1021/acs.jpcc.1c03947 intvolume: ' 125' issue: '25' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 13749-13758 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials type: journal_article user_id: '71051' volume: 125 year: '2021' ...