[{"citation":{"short":"T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).","ieee":"T. de los Arcos et al., “Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS,” Applied Surface Science, vol. 604, Art. no. 154525, 2022, doi: 10.1016/j.apsusc.2022.154525.","chicago":"Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla, Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science 604 (2022). https://doi.org/10.1016/j.apsusc.2022.154525.","apa":"de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., & Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science, 604, Article 154525. https://doi.org/10.1016/j.apsusc.2022.154525","ama":"de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science. 2022;604. doi:10.1016/j.apsusc.2022.154525","bibtex":"@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title={Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}, volume={604}, DOI={10.1016/j.apsusc.2022.154525}, number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}, year={2022} }","mla":"de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525, Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525."},"year":"2022","type":"journal_article","intvolume":" 604","_id":"33691","article_number":"154525","publisher":"Elsevier BV","quality_controlled":"1","author":[{"last_name":"de los Arcos","full_name":"de los Arcos, Teresa","first_name":"Teresa"},{"full_name":"Weinberger, Christian","first_name":"Christian","id":"11848","last_name":"Weinberger"},{"first_name":"Frederik","full_name":"Zysk, Frederik","last_name":"Zysk","id":"14757"},{"first_name":"Varun","full_name":"Raj Damerla, Varun","last_name":"Raj Damerla"},{"first_name":"Sabrina","full_name":"Kollmann, Sabrina","last_name":"Kollmann"},{"last_name":"Vieth","full_name":"Vieth, Pascal","first_name":"Pascal"},{"first_name":"Michael","full_name":"Tiemann, Michael","orcid":"0000-0003-1711-2722","last_name":"Tiemann","id":"23547"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"id":"194","last_name":"Grundmeier","full_name":"Grundmeier, Guido","first_name":"Guido"}],"keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"publication":"Applied Surface Science","volume":604,"status":"public","date_created":"2022-10-11T08:22:25Z","article_type":"original","abstract":[{"text":"Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness. The films were differentiated in terms of porosity and roughness. The XPS N1s core levels of the N2 gas in presence of the SiO2 samples showed variations in width, binding energy and line shape. The width correlated with the surface charge induced in the dielectric films upon X-ray irradiation. The observed different binding energies observed for the N1s peak can only partly be associated with intrinsic work function differences between the samples, opening the possibility that the effect of physisorption at room temperature could be detected by a shift in the measured binding energy. However, the signals also show an increasing asymmetry with rising surface charge. This might be associated with the formation of vertical electrical gradients within the dielectric porous thin films, which complicates the assignment of binding energy positions to specific surface-related effects. With the support of Monte Carlo and first principles density functional theory calculations, the observed shifts were discussed in terms of the possible formation of transitory dipoles upon N2 physisorption within the porous SiO2 films.","lang":"eng"}],"user_id":"23547","language":[{"iso":"eng"}],"date_updated":"2023-03-03T11:32:04Z","doi":"10.1016/j.apsusc.2022.154525","department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"302"},{"_id":"304"}],"publication_identifier":{"issn":["0169-4332"]},"publication_status":"published","title":"Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS"},{"publication_status":"published","publication_identifier":{"issn":["2196-7350","2196-7350"]},"department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"304"}],"title":"The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity","language":[{"iso":"eng"}],"doi":"10.1002/admi.202200245","oa":"1","date_updated":"2023-03-03T11:33:24Z","volume":9,"status":"public","date_created":"2022-10-11T08:17:57Z","author":[{"last_name":"Weinberger","id":"11848","first_name":"Christian","full_name":"Weinberger, Christian"},{"full_name":"Zysk, Frederik","first_name":"Frederik","id":"14757","last_name":"Zysk"},{"last_name":"Hartmann","first_name":"Marc","full_name":"Hartmann, Marc"},{"first_name":"Naveen","full_name":"Kaliannan, Naveen","last_name":"Kaliannan"},{"full_name":"Keil, Waldemar","first_name":"Waldemar","last_name":"Keil"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"orcid":"0000-0003-1711-2722","full_name":"Tiemann, Michael","first_name":"Michael","id":"23547","last_name":"Tiemann"}],"publisher":"Wiley","quality_controlled":"1","publication":"Advanced Materials Interfaces","keyword":["Mechanical Engineering","Mechanics of Materials"],"user_id":"23547","article_type":"original","abstract":[{"lang":"eng","text":"In the spatial confinement of cylindrical mesopores with diameters of a few nanometers, water molecules experience restrictions in hydrogen bonding. This leads to a different behavior regarding the molecular orientational freedom (‘structure of water') compared to the bulk liquid state. In addition to the pore size, the behavior is also strongly affected by the strength of the pore wall-to-water interactions, that is, the pore wall polarity. In this work, this is studied both experimentally and theoretically. The surface polarity of mesoporous silica (SiO2) is modified by functionalization with trimethylsilyl moieties, resulting in a change from a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy to investigate pore wall-to-water interactions leading to different structures of water in the mesopore. Furthermore, the water's structure is studied theoretically to gain deeper insight into the interfacial interactions. For this purpose, the structure of water is analyzed by pairing densities, coordination, and angular distributions with a novel adaptation of surface-specific sum-frequency generation calculation for pore environments."}],"type":"journal_article","citation":{"short":"C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).","ieee":"C. Weinberger et al., “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,” Advanced Materials Interfaces, vol. 9, no. 20, Art. no. 2200245, 2022, doi: 10.1002/admi.202200245.","ama":"Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20). doi:10.1002/admi.202200245","apa":"Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T., & Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20), Article 2200245. https://doi.org/10.1002/admi.202200245","chicago":"Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan, Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces 9, no. 20 (2022). https://doi.org/10.1002/admi.202200245.","mla":"Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol. 9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245.","bibtex":"@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity}, volume={9}, DOI={10.1002/admi.202200245}, number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan, Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022} }"},"year":"2022","main_file_link":[{"open_access":"1","url":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245"}],"article_number":"2200245","issue":"20","_id":"33685","intvolume":" 9"},{"main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"year":"2022","citation":{"ieee":"T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022.","short":"T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).","bibtex":"@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }","mla":"Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.","apa":"Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741.","ama":"Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022.","chicago":"Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022."},"type":"preprint","language":[{"iso":"eng"}],"date_updated":"2023-08-02T14:55:35Z","_id":"32404","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"publication":"arXiv:2205.14741","author":[{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Christian","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153"},{"last_name":"Schade","id":"75963","first_name":"Robert","orcid":"0000-0002-6268-539","full_name":"Schade, Robert"},{"last_name":"Schütt","first_name":"Ole","full_name":"Schütt, Ole"}],"date_created":"2022-07-22T08:14:08Z","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","abstract":[{"lang":"eng","text":"The CP2K program package, which can be considered as the swiss army knife of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular dynamics using the second-generation Car-Parrinello method. After\r\noutlining current and near-term development efforts with regards to massively\r\nparallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how we plan to take full advantage of future low-precision hardware\r\narchitectures are introduced. Our focus here is on combining our submatrix\r\nmethod with the approximate computing paradigm to address the immanent exascale\r\nera."}],"external_id":{"arxiv":["2205.14741"]},"title":"CP2K on the road to exascale","user_id":"75963"},{"year":"2021","citation":{"ieee":"X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.","short":"X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K. Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini, M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.","bibtex":"@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752}, number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech, Ehrenfried and et al.}, year={2021}, pages={2008752} }","mla":"Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials, vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.","chicago":"Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.","apa":"Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752","ama":"Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752"},"type":"journal_article","page":"2008752","_id":"22220","intvolume":" 33","issue":"20","author":[{"last_name":"Wang","first_name":"Xia","full_name":"Wang, Xia"},{"last_name":"Kormath Madam Raghupathy","id":"71692","first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya"},{"first_name":"Christine Joy","full_name":"Querebillo, Christine Joy","last_name":"Querebillo"},{"last_name":"Liao","first_name":"Zhongquan","full_name":"Liao, Zhongquan"},{"last_name":"Li","full_name":"Li, Dongqi","first_name":"Dongqi"},{"full_name":"Lin, Kui","first_name":"Kui","last_name":"Lin"},{"last_name":"Hantusch","first_name":"Martin","full_name":"Hantusch, Martin"},{"last_name":"Sofer","full_name":"Sofer, Zdeněk","first_name":"Zdeněk"},{"last_name":"Li","full_name":"Li, Baohua","first_name":"Baohua"},{"full_name":"Zschech, Ehrenfried","first_name":"Ehrenfried","last_name":"Zschech"},{"full_name":"Weidinger, Inez M.","first_name":"Inez M.","last_name":"Weidinger"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"id":"71051","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","orcid":"0000-0001-6179-1545","first_name":"Hossein"},{"last_name":"Yu","first_name":"Minghao","full_name":"Yu, Minghao"},{"last_name":"Feng","full_name":"Feng, Xinliang","first_name":"Xinliang"}],"keyword":["2D materials","bifunctional oxygen electrocatalysts","black phosphorus","oxygen evolution reaction","zinc–air batteries"],"publication":"Advanced Materials","volume":33,"status":"public","date_created":"2021-05-21T12:38:41Z","abstract":[{"lang":"eng","text":"Abstract Developing resource-abundant and sustainable metal-free bifunctional oxygen electrocatalysts is essential for the practical application of zinc–air batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active lone pair electrons can be promising for oxygen electrocatalysts, which, however, suffers from low catalytic activity and poor electrochemical stability. Herein, guided by density functional theory (DFT) calculations, an efficient metal-free electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c can efficiently regulate the electron transfer from BP to graphitic carbon nitride and significantly promote the OOH* adsorption on phosphorus atoms. Impressively, the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV at 10 mA cm−2, 90\\% retention after 10 h operation) represents the state-of-the-art among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The acquired insights into interfacial covalent bonds pave the way for the rational design of new and affordable metal-free catalysts."}],"user_id":"71051","language":[{"iso":"eng"}],"date_updated":"2022-07-21T09:25:33Z","doi":"https://doi.org/10.1002/adma.202008752","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions"},{"page":"6422-6432","year":"2021","type":"journal_article","citation":{"mla":"Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.","bibtex":"@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi, Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432} }","apa":"Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A","ama":"Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A","chicago":"Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.","ieee":"A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.","short":"A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432."},"language":[{"iso":"eng"}],"doi":"10.1039/D0CP06185A","intvolume":" 23","_id":"29700","date_updated":"2022-07-21T09:26:33Z","volume":23,"date_created":"2022-01-31T11:00:05Z","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","department":[{"_id":"304"}],"publication":"Phys. Chem. Chem. Phys.","author":[{"full_name":"Ghasemi, Alireza","first_name":"Alireza","id":"77282","last_name":"Ghasemi"},{"id":"71051","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","orcid":"0000-0001-6179-1545","first_name":"Hossein"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"}],"publisher":"The Royal Society of Chemistry","title":"Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study","user_id":"71051","abstract":[{"text":"We have carried out an extensive search for stable polymorphs of carbon nitride with C3N5 stoichiometry using the minima hopping method. Contrary to the widely held opinion that stacked{,} planar{,} graphite-like structures are energetically the most stable carbon nitride polymorphs for various nitrogen contents{,} we find that this does not apply for nitrogen-rich materials owing to the high abundance of N–N bonds. In fact{,} our results disclose novel morphologies with moieties not previously considered for C3N5. We demonstrate that nitrogen-rich compounds crystallize in a large variety of different structures due to particular characteristics of their energy landscapes. The newly found low-energy structures of C3N5 have band gaps within good agreement with the values measured in experimental studies.","lang":"eng"}]},{"language":[{"iso":"eng"}],"page":"074107","type":"journal_article","year":"2021","citation":{"chicago":"Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.","apa":"Ghasemi, S. A., & Kühne, T. D. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), 074107. https://doi.org/10.1063/5.0037319","ama":"Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7):074107. doi: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={7}, journal={The Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.}, year={2021}, pages={074107} }","mla":"Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics, vol. 154, no. 7, 2021, p. 074107, doi:10.1063/5.0037319.","short":"S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.","ieee":"S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, p. 074107, 2021, doi: 10.1063/5.0037319."},"intvolume":" 154","_id":"29699","date_updated":"2022-01-31T10:59:48Z","issue":"7","doi":"10.1063/5.0037319","publication":"The Journal of Chemical Physics","department":[{"_id":"304"}],"author":[{"last_name":"Ghasemi","first_name":"S. Alireza","full_name":"Ghasemi, S. Alireza"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"}],"date_created":"2022-01-31T10:59:01Z","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","volume":154,"user_id":"71692","title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions"},{"title":"Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing","user_id":"15278","place":"Cham","publication_identifier":{"isbn":["9783030790240","9783030790257"],"issn":["0302-9743","1611-3349"]},"publication_status":"published","status":"public","date_created":"2022-02-21T14:22:01Z","publisher":"Springer International Publishing","quality_controlled":"1","author":[{"orcid":"https://orcid.org/0000-0002-0909-1178","full_name":"Ramaswami, Arjun","first_name":"Arjun","id":"49171","last_name":"Ramaswami"},{"full_name":"Kenter, Tobias","first_name":"Tobias","id":"3145","last_name":"Kenter"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"last_name":"Plessl","id":"16153","first_name":"Christian","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982"}],"publication":"Applied Reconfigurable Computing. Architectures, Tools, and Applications","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"doi":"10.1007/978-3-030-79025-7_21","_id":"29936","date_updated":"2023-09-26T11:40:45Z","conference":{"name":"Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications"},"citation":{"ama":"Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21","apa":"Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21","chicago":"Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.","bibtex":"@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }","mla":"Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.","short":"A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.","ieee":"A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021."},"type":"book_chapter","year":"2021","language":[{"iso":"eng"}]},{"title":"“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface","publication_identifier":{"issn":["1420-3049"]},"publication_status":"published","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"doi":"10.3390/molecules25173939","date_updated":"2022-01-06T06:54:09Z","language":[{"iso":"eng"}],"user_id":"71692","abstract":[{"lang":"eng","text":"In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes."}],"volume":25,"status":"public","date_created":"2020-09-25T08:34:34Z","author":[{"first_name":"Deepak","full_name":"Ojha, Deepak","last_name":"Ojha"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."}],"publication":"Molecules","article_number":"3939","_id":"19679","intvolume":" 25","type":"journal_article","year":"2020","citation":{"mla":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules, vol. 25, 3939, 2020, doi:10.3390/molecules25173939.","bibtex":"@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }","ama":"Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules. 2020;25. doi:10.3390/molecules25173939","apa":"Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25. https://doi.org/10.3390/molecules25173939","chicago":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules 25 (2020). https://doi.org/10.3390/molecules25173939.","ieee":"D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.","short":"D. Ojha, T.D. Kühne, Molecules 25 (2020)."}},{"doi":"https://doi.org/10.1016/j.aop.2020.168290","intvolume":" 421","_id":"19680","date_updated":"2022-01-06T06:54:10Z","page":"168290","year":"2020","type":"journal_article","citation":{"bibtex":"@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }","mla":"Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.","ama":"Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290","apa":"Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. Annals of Physics, 421, 168290. https://doi.org/10.1016/j.aop.2020.168290","chicago":"Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics 421 (2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.","ieee":"T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.","short":"T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290."},"language":[{"iso":"eng"}],"title":"Disordered crystals from first principles II: Transport coefficients","user_id":"71692","abstract":[{"lang":"eng","text":"This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures."}],"volume":421,"publication_identifier":{"issn":["0003-4916"]},"date_created":"2020-09-25T08:38:00Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication":"Annals of Physics","department":[{"_id":"304"}],"author":[{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","id":"53238","last_name":"Heske"},{"last_name":"Prodan","full_name":"Prodan, Emil","first_name":"Emil"}]},{"author":[{"last_name":"Salem","first_name":"M. Alaraby","full_name":"Salem, M. Alaraby"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"}],"publication":"Molecular Physics","department":[{"_id":"304"}],"publication_status":"published","publication_identifier":{"issn":["0026-8976","1362-3028"]},"status":"public","date_created":"2020-09-25T08:40:24Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis","user_id":"71692","year":"2020","type":"journal_article","citation":{"ieee":"M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 2020.","short":"M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.","mla":"Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920.","bibtex":"@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={10.1080/00268976.2020.1797920}, journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.}, year={2020}, pages={1–6} }","chicago":"Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920.","ama":"Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics. 2020:1-6. doi:10.1080/00268976.2020.1797920","apa":"Salem, M. A., & Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics, 1–6. https://doi.org/10.1080/00268976.2020.1797920"},"page":"1-6","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:54:10Z","_id":"19681","doi":"10.1080/00268976.2020.1797920"},{"title":"Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"doi":"10.1021/acsaem.0c01740","date_updated":"2022-01-06T06:54:50Z","language":[{"iso":"eng"}],"user_id":"71692","abstract":[{"text":"The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\\%} than the Fe-based catalyst with an FE of 8.4{\\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia.","lang":"eng"}],"volume":3,"status":"public","date_created":"2021-02-16T10:49:02Z","publisher":"American Chemical Society","author":[{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","id":"53238","last_name":"Heske"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"last_name":"Qin","full_name":"Qin, Qing","first_name":"Qing"},{"last_name":"Oschatz","first_name":"Martin","full_name":"Oschatz, Martin"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"}],"publication":"ACS Applied Energy Materials","issue":"10","_id":"21239","intvolume":" 3","citation":{"short":"S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.","ieee":"S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020.","chicago":"Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.","apa":"Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., & Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10), 10061–10069. https://doi.org/10.1021/acsaem.0c01740","ama":"Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740","bibtex":"@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }","mla":"Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:10.1021/acsaem.0c01740."},"year":"2020","type":"journal_article","page":"10061-10069"},{"page":"5211-5221","type":"journal_article","year":"2020","citation":{"ama":"Zhou J, Khazaei M, Ranjbar A, et al. Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J Mater Chem C. 2020;8:5211-5221. doi:10.1039/C9TC06837F","apa":"Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K., … Liang, Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J. Mater. Chem. C, 8, 5211–5221. https://doi.org/10.1039/C9TC06837F","chicago":"Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.","mla":"Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C, vol. 8, The Royal Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.","bibtex":"@article{Zhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title={Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study}, volume={8}, DOI={10.1039/C9TC06837F}, journal={J. Mater. Chem. C}, publisher={The Royal Society of Chemistry}, author={Zhou, Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2020}, pages={5211–5221} }","short":"J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.","ieee":"J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 2020."},"language":[{"iso":"eng"}],"doi":"10.1039/C9TC06837F","intvolume":" 8","_id":"17375","date_updated":"2022-01-06T06:53:10Z","volume":8,"date_created":"2020-07-14T09:12:35Z","status":"public","department":[{"_id":"304"}],"publication":"J. Mater. Chem. C","author":[{"full_name":"Zhou, Jiaqi","first_name":"Jiaqi","last_name":"Zhou"},{"last_name":"Khazaei","full_name":"Khazaei, Mohammad","first_name":"Mohammad"},{"last_name":"Ranjbar","full_name":"Ranjbar, Ahmad","first_name":"Ahmad"},{"full_name":"Wang, Vei","first_name":"Vei","last_name":"Wang"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."},{"full_name":"Ohno, Kaoru","first_name":"Kaoru","last_name":"Ohno"},{"full_name":"Kawazoe, Yoshiyuki","first_name":"Yoshiyuki","last_name":"Kawazoe"},{"full_name":"Liang, Yunye","first_name":"Yunye","last_name":"Liang"}],"publisher":"The Royal Society of Chemistry","title":"Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study","user_id":"71692"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2020-07-14T09:31:03Z","status":"public","volume":10,"publication_status":"published","publication":"Scientific Reports","department":[{"_id":"304"}],"author":[{"first_name":"Sudhir ","full_name":"Kumar Sahoo, Sudhir ","last_name":"Kumar Sahoo"},{"id":"53238","last_name":"Heske","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"full_name":"Azadi, Sam","first_name":"Sam","last_name":"Azadi"},{"first_name":"Zhenzhe ","full_name":"Zhang, Zhenzhe ","last_name":"Zhang"},{"full_name":"V Tarakina, Nadezda ","first_name":" Nadezda ","last_name":"V Tarakina"},{"full_name":"Oschatz, Martin ","first_name":"Martin ","last_name":"Oschatz"},{"last_name":"Z. Khaliullin","first_name":"Rustam ","full_name":"Z. Khaliullin, Rustam "},{"last_name":"Antonietti","full_name":"Antonietti, Markus ","first_name":" Markus "},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"}],"user_id":"71692","title":"On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials","language":[{"iso":"eng"}],"year":"2020","citation":{"mla":"Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.","bibtex":"@article{Kumar Sahoo_Heske_Azadi_Zhang_V Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={10.1038/s41598-020-62638-z}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V Tarakina, Nadezda and Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne, Thomas}, year={2020} }","ama":"Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1). doi:10.1038/s41598-020-62638-z","apa":"Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V Tarakina, Nadezda , Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1). https://doi.org/10.1038/s41598-020-62638-z","chicago":"Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.","ieee":"S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.","short":"S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10 (2020)."},"type":"journal_article","issue":"1","doi":"10.1038/s41598-020-62638-z","date_updated":"2022-01-06T06:53:10Z","_id":"17379","intvolume":" 10"},{"doi":"10.1126/sciadv.aay7074","issue":"17","_id":"17381","intvolume":" 6","date_updated":"2022-01-06T06:53:10Z","citation":{"short":"H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\\, M. Sajadi, Science Advances 6 (2020).","ieee":"H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020.","chicago":"Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\\, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074.","ama":"Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074","apa":"Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., … Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17). https://doi.org/10.1126/sciadv.aay7074","bibtex":"@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\\_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and K{\\, Thomas D. and Sajadi, Mohsen}, year={2020} }","mla":"Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074."},"year":"2020","type":"journal_article","language":[{"iso":"eng"}],"title":"Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation","user_id":"71692","volume":6,"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2020-07-14T09:32:33Z","status":"public","department":[{"_id":"304"}],"publication":"Science Advances","author":[{"last_name":"Elgabarty","full_name":"Elgabarty, Hossam","first_name":"Hossam"},{"full_name":"Kampfrath, Tobias","first_name":"Tobias","last_name":"Kampfrath"},{"first_name":"Douwe Jan","full_name":"Bonthuis, Douwe Jan","last_name":"Bonthuis"},{"last_name":"Balos","full_name":"Balos, Vasileios","first_name":"Vasileios"},{"first_name":"Naveen Kumar","full_name":"Kaliannan, Naveen Kumar","last_name":"Kaliannan"},{"last_name":"Loche","full_name":"Loche, Philip","first_name":"Philip"},{"last_name":"Netz","full_name":"Netz, Roland R.","first_name":"Roland R."},{"first_name":"Martin","full_name":"Wolf, Martin","last_name":"Wolf"},{"first_name":"Thomas D.","full_name":"K{\\, Thomas D.","last_name":"K{\\"},{"last_name":"Sajadi","full_name":"Sajadi, Mohsen","first_name":"Mohsen"}],"publisher":"American Association for the Advancement of Science"},{"publication":"The Journal of Chemical Physics","publisher":"AIP Publishing","author":[{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."},{"full_name":"Iannuzzi, Marcella","first_name":"Marcella","last_name":"Iannuzzi"},{"first_name":"Mauro","full_name":"Del Ben, Mauro","last_name":"Del Ben"},{"first_name":"Vladimir V.","full_name":"Rybkin, Vladimir V.","last_name":"Rybkin"},{"last_name":"Seewald","full_name":"Seewald, Patrick","first_name":"Patrick"},{"first_name":"Frederick","full_name":"Stein, Frederick","last_name":"Stein"},{"first_name":"Teodoro","full_name":"Laino, Teodoro","last_name":"Laino"},{"last_name":"Khaliullin","first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z."},{"full_name":"Schütt, Ole","first_name":"Ole","last_name":"Schütt"},{"last_name":"Schiffmann","full_name":"Schiffmann, Florian","first_name":"Florian"},{"last_name":"al.","full_name":"al., et","first_name":"et"}],"date_created":"2020-07-14T09:41:47Z","status":"public","volume":152,"user_id":"71692","page":"194103","type":"journal_article","citation":{"short":"T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical Physics 152 (2020) 194103.","ieee":"T. D. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.","chicago":"Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020): 194103. https://doi.org/10.1063/5.0007045.","ama":"Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19):194103. doi:10.1063/5.0007045","apa":"Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … al., et. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), 194103. https://doi.org/10.1063/5.0007045","bibtex":"@article{Kühne_Iannuzzi_Del Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kühne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020}, pages={194103} }","mla":"Kühne, Thomas D., et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, AIP Publishing, 2020, p. 194103, doi:10.1063/5.0007045."},"year":"2020","_id":"17386","intvolume":" 152","issue":"19","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"issn":["1089-7690"]},"title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:53:10Z","doi":"10.1063/5.0007045"},{"title":" Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces","user_id":"71051","abstract":[{"text":"The defect-electronic properties of {112} microfaceted surfaces of epitaxially grown CuInSe2 thin films are investigated by scanning tunneling spectroscopy and photoelectron spectroscopy techniques after various surface treatments. The intrinsic CuInSe2 surface is found to be largely passivated in terms of electronic defect levels in the band-gap region. However, surface oxidation leads to an overall high density of defect levels in conjunction with a considerable net surface dipole, which persists even after oxide removal. Yet, a subsequent annealing under vacuum restores the initial condition. Such oxidation/reduction cycles are reversible for many times providing robust control of the surface and interface properties in these materials. Based on ab initio simulations, a mechanism where oxygen dissociatively adsorbs and subsequently diffuses to a subsurface site is proposed as the initial step of the observed dipole formation. Our results emphasize the relevance of oxidation-induced dipole effects at the thin film surface and provide a comprehensive understanding toward passivation strategies of these surfaces.","lang":"eng"}],"volume":4,"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2020-10-02T09:16:41Z","status":"public","department":[{"_id":"304"}],"publication":"Phys. Rev. Materials","publisher":"American Physical Society","author":[{"last_name":"Elizabeth","first_name":"Amala","full_name":"Elizabeth, Amala"},{"full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K.","last_name":"Sahoo"},{"last_name":"Lockhorn","full_name":"Lockhorn, David","first_name":"David"},{"last_name":"Timmer","full_name":"Timmer, Alexander","first_name":"Alexander"},{"last_name":"Aghdassi","first_name":"Nabi","full_name":"Aghdassi, Nabi"},{"full_name":"Zacharias, Helmut","first_name":"Helmut","last_name":"Zacharias"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Siebentritt","first_name":"Susanne","full_name":"Siebentritt, Susanne"},{"full_name":"Mirhosseini, Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein","id":"71051","last_name":"Mirhosseini"},{"first_name":"Harry","full_name":"Mönig, Harry","last_name":"Mönig"}],"doi":"10.1103/PhysRevMaterials.4.063401","_id":"19844","date_updated":"2022-07-21T09:32:16Z","intvolume":" 4","page":"063401","type":"journal_article","citation":{"ieee":"A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.","short":"A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401.","mla":"Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.","bibtex":"@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020, title={ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi, Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini, Hossein and Mönig, Harry}, year={2020}, pages={063401} }","chicago":"Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401.","ama":"Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401","apa":"Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., Kühne, T., Siebentritt, S., Mirhosseini, H., & Mönig, H. (2020). Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys. Rev. Materials, 4, 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401"},"year":"2020","language":[{"iso":"eng"}]},{"status":"public","date_created":"2021-01-29T15:21:45Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"volume":22,"publisher":"The Royal Society of Chemistry","author":[{"orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, S. Hossein","first_name":"S. Hossein","id":"71051","last_name":"Mirhosseini"},{"full_name":"Kormath Madam Raghupathy, Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya","id":"71692","last_name":"Kormath Madam Raghupathy"},{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"full_name":"Wiebeler, Hendrik","first_name":"Hendrik","last_name":"Wiebeler"},{"first_name":"Manjusha","full_name":"Chugh, Manjusha","last_name":"Chugh","id":"71511"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"publication":"Phys. Chem. Chem. Phys.","department":[{"_id":"304"}],"user_id":"71051","title":"In silico investigation of Cu(In,Ga)Se2-based solar cells","abstract":[{"lang":"eng","text":"Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years{,} further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments{,} computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells. Over the last few years{,} we have developed and employed advanced computational techniques to gain a better understanding of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,} we have utilized state-of-the-art data-driven science and machine learning for the development of photovoltaic materials. In this Perspective{,} we review our results along with a survey of the field."}],"language":[{"iso":"eng"}],"citation":{"ieee":"S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.","short":"S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.","bibtex":"@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22}, DOI={10.1039/D0CP04712K}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701} }","mla":"Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 26682–701, doi:10.1039/D0CP04712K.","chicago":"Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701. https://doi.org/10.1039/D0CP04712K.","apa":"Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., & Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701. https://doi.org/10.1039/D0CP04712K","ama":"Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K"},"type":"journal_article","year":"2020","page":"26682-26701","doi":"10.1039/D0CP04712K","_id":"21112","intvolume":" 22","date_updated":"2022-07-21T09:34:02Z"},{"doi":"10.1021/jacs.0c07992","date_updated":"2022-07-21T09:38:24Z","language":[{"iso":"eng"}],"title":"A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"issn":["0002-7863"]},"department":[{"_id":"304"}],"issue":"46","_id":"21240","intvolume":" 142","type":"journal_article","year":"2020","citation":{"ieee":"M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi: 10.1021/jacs.0c07992.","short":"M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang, E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X. Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.","bibtex":"@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={10.1021/jacs.0c07992}, number={46}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and et al.}, year={2020}, pages={19570–19578} }","mla":"Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society, vol. 142, no. 46, American Chemical Society, 2020, pp. 19570–78, doi:10.1021/jacs.0c07992.","ama":"Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992","apa":"Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang, H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger, I. M., & Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society, 142(46), 19570–19578. https://doi.org/10.1021/jacs.0c07992","chicago":"Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society 142, no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992."},"page":"19570-19578","user_id":"71051","abstract":[{"text":"Rechargeable aqueous Zn-ion energy storage devices are promising candidates for next-generation energy storage technologies. However, the lack of highly reversible Zn2+-storage anode materials with low potential windows remains a primary concern. Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF) anode with high-kinetics Zn2+-storage capability. The well-organized pore channels of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups and efficient ion diffusion with a low energy barrier. The constructed PI-COF anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles). In situ Raman investigation and first-principle calculations clarify the two-step Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9 ∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1). This study demonstrates the feasibility of covalent organic framework as Zn2+-storage anodes and shows a promising prospect for constructing reliable aqueous energy storage devices.","lang":"eng"}],"status":"public","date_created":"2021-02-16T11:28:04Z","volume":142,"author":[{"full_name":"Yu, Minghao","first_name":"Minghao","last_name":"Yu"},{"last_name":"Chandrasekhar","full_name":"Chandrasekhar, Naisa","first_name":"Naisa"},{"first_name":"Ramya","full_name":"Kormath Madam Raghupathy, Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","id":"71692"},{"first_name":"Khoa Hoang","full_name":"Ly, Khoa Hoang","last_name":"Ly"},{"last_name":"Zhang","full_name":"Zhang, Haozhe","first_name":"Haozhe"},{"last_name":"Dmitrieva","first_name":"Evgenia","full_name":"Dmitrieva, Evgenia"},{"last_name":"Liang","full_name":"Liang, Chaolun","first_name":"Chaolun"},{"last_name":"Lu","full_name":"Lu, Xihong","first_name":"Xihong"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Mirhosseini","id":"71051","first_name":"S. Hossein","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, S. Hossein"},{"first_name":"Inez M.","full_name":"Weidinger, Inez M.","last_name":"Weidinger"},{"full_name":"Feng, Xinliang","first_name":"Xinliang","last_name":"Feng"}],"publisher":"American Chemical Society","publication":"Journal of the American Chemical Society"},{"department":[{"_id":"304"}],"publication":"Phys. Chem. Chem. Phys.","author":[{"first_name":"Josefa","full_name":"Ibaceta-Jaña, Josefa","last_name":"Ibaceta-Jaña"},{"first_name":"Ruslan","full_name":"Muydinov, Ruslan","last_name":"Muydinov"},{"last_name":"Rosado","full_name":"Rosado, Pamela","first_name":"Pamela"},{"id":"71051","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","first_name":"Hossein"},{"id":"71511","last_name":"Chugh","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"first_name":"Olga","full_name":"Nazarenko, Olga","last_name":"Nazarenko"},{"last_name":"Dirin","full_name":"Dirin, Dmitry N.","first_name":"Dmitry N."},{"last_name":"Heinrich","first_name":"Dirk","full_name":"Heinrich, Dirk"},{"first_name":"Markus R.","full_name":"Wagner, Markus R.","last_name":"Wagner"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Bernd","full_name":"Szyszka, Bernd","last_name":"Szyszka"},{"first_name":"Maksym V.","full_name":"Kovalenko, Maksym V.","last_name":"Kovalenko"},{"last_name":"Hoffmann","first_name":"Axel","full_name":"Hoffmann, Axel"}],"publisher":"The Royal Society of Chemistry","volume":22,"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2020-07-14T09:10:16Z","status":"public","abstract":[{"text":"Lead halide perovskite semiconductors providing record efficiencies of solar cells have usually mixed compositions doped in A- and X-sites to enhance the phase stability. The cubic form of formamidinium (FA) lead iodide reveals excellent opto-electronic properties but transforms at room temperature (RT) into a hexagonal structure which does not effectively absorb visible light. This metastable form and the mechanism of its stabilization by Cs+ and Br− incorporation are poorly characterized and insufficiently understood. We report here the vibrational properties of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities, and micro-Raman spectroscopy. The effects of Cs+ and Br− partial substitution are discussed. We support our results with the study of FAPbBr3 which expands the identification of vibrational modes to the previously unpublished low frequency region (<500 cm−1). Our results show that the incorporation of Cs+ and Br− leads to the coupling of the displacement of the A-site components and weakens the bonds between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3 stability can be a product of the release of tensile stresses in the Pb–X bond, which is reflected in a red-shift of the low frequency region of the Raman spectrum (<200 cm−1).","lang":"eng"}],"title":"Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy","user_id":"71051","page":"5604-5614","citation":{"bibtex":"@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy}, volume={22}, DOI={10.1039/C9CP06568G}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini, Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich, Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614} }","mla":"Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G.","apa":"Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko, O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko, M. V., & Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22, 5604–5614. https://doi.org/10.1039/C9CP06568G","ama":"Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G","chicago":"Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.","ieee":"J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.","short":"J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614."},"type":"journal_article","year":"2020","language":[{"iso":"eng"}],"date_updated":"2022-07-21T09:37:51Z","_id":"17374","intvolume":" 22","doi":"10.1039/C9CP06568G"},{"doi":"https://doi.org/10.1016/j.nanoen.2020.104622","_id":"17376","intvolume":" 71","date_updated":"2022-07-21T09:46:46Z","year":"2020","type":"journal_article","citation":{"ieee":"P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.","short":"P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.","mla":"Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy, vol. 71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622.","bibtex":"@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et al._2020, title={Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={https://doi.org/10.1016/j.nanoen.2020.104622}, journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh, Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer, Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang and et al.}, year={2020}, pages={104622} }","ama":"Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622","apa":"Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T., T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., & Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy, 71, 104622. https://doi.org/10.1016/j.nanoen.2020.104622","chicago":"Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622."},"page":"104622","language":[{"iso":"eng"}],"title":"Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells","user_id":"71051","abstract":[{"text":"The record conversion efficiency of thin-film solar cells based on Cu(In,Ga)Se2 (CIGS) absorbers has exceeded 23%. Such a high performance is currently only attainable by the incorporation of heavy alkali metals like Cs into the absorber through an alkali fluoride post-deposition treatment (PDT). As the effect of the incorporated heavy alkali metals is under discussion, we investigated the local composition and microstructure of high efficiency CIGS solar cells via various high-resolution techniques in a combinatory approach. An accumulation of Cs is clearly detected at the p-n junction along with variations in the local CIGS composition, showing the formation of a beneficial secondary phase with a laterally inhomogeneous distribution. Additionally, Cs accumulations were detected at grain boundaries with a random misorientation of the adjacent grains where a reduced Cu concentration and increased In and Se concentrations are detected. No accumulation was found at Σ3 twin boundaries as well as the grain interior. These experimental findings are in excellent agreement with complementary ab-initio calculations, demonstrating that the grain boundaries are passivated by the presence of Cs. Further, it is unlikely that Cs with its large ionic radius is incorporated into the CIGS grains where it would cause detrimental defects.","lang":"eng"}],"volume":71,"publication_identifier":{"issn":["2211-2855"]},"status":"public","date_created":"2020-07-14T09:15:14Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"author":[{"first_name":"Philipp","full_name":"Schöppe, Philipp","last_name":"Schöppe"},{"full_name":"Schönherr, Sven","first_name":"Sven","last_name":"Schönherr"},{"first_name":"Manjusha","full_name":"Chugh, Manjusha","last_name":"Chugh","id":"71511"},{"id":"71051","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","first_name":"Hossein"},{"last_name":"Jackson","full_name":"Jackson, Philip","first_name":"Philip"},{"full_name":"Wuerz, Roland","first_name":"Roland","last_name":"Wuerz"},{"first_name":"Maurizio","full_name":"Ritzer, Maurizio","last_name":"Ritzer"},{"full_name":"Johannes, Andreas","first_name":"Andreas","last_name":"Johannes"},{"last_name":"Martínez-Criado","full_name":"Martínez-Criado, Gema","first_name":"Gema"},{"last_name":"Wisniewski","first_name":"Wolfgang","full_name":"Wisniewski, Wolfgang"},{"first_name":"Torsten","full_name":"Schwarz, Torsten","last_name":"Schwarz"},{"last_name":"T. Plass","first_name":"Christian","full_name":"T. Plass, Christian"},{"last_name":"Hafermann","first_name":"Martin","full_name":"Hafermann, Martin"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"full_name":"S. Schnohr, Claudia","first_name":"Claudia","last_name":"S. Schnohr"},{"first_name":"Carsten","full_name":"Ronning, Carsten","last_name":"Ronning"}],"publication":"Nano Energy","department":[{"_id":"304"}]}]