[{"status":"public","page":"10061-10069","publisher":"American Chemical Society","_id":"21239","user_id":"71692","volume":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.","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","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.","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.","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","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."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"year":"2020","title":"Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon","author":[{"full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K.","last_name":"Sahoo"},{"id":"53238","last_name":"Heske","first_name":"Julian Joachim","full_name":"Heske, Julian Joachim"},{"full_name":"Antonietti, Markus","first_name":"Markus","last_name":"Antonietti"},{"full_name":"Qin, Qing","last_name":"Qin","first_name":"Qing"},{"full_name":"Oschatz, Martin","last_name":"Oschatz","first_name":"Martin"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"date_updated":"2022-01-06T06:54:50Z","intvolume":" 3","language":[{"iso":"eng"}],"doi":"10.1021/acsaem.0c01740","publication":"ACS Applied Energy Materials","issue":"10","abstract":[{"lang":"eng","text":"The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\\%} than the Fe-based catalyst with an FE of 8.4{\\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia."}],"date_created":"2021-02-16T10:49:02Z","type":"journal_article","department":[{"_id":"304"}]},{"intvolume":" 8","date_updated":"2022-01-06T06:53:10Z","author":[{"first_name":"Jiaqi","last_name":"Zhou","full_name":"Zhou, Jiaqi"},{"full_name":"Khazaei, Mohammad","first_name":"Mohammad","last_name":"Khazaei"},{"full_name":"Ranjbar, Ahmad","first_name":"Ahmad","last_name":"Ranjbar"},{"last_name":"Wang","first_name":"Vei","full_name":"Wang, Vei"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."},{"last_name":"Ohno","first_name":"Kaoru","full_name":"Ohno, Kaoru"},{"first_name":"Yoshiyuki","last_name":"Kawazoe","full_name":"Kawazoe, Yoshiyuki"},{"last_name":"Liang","first_name":"Yunye","full_name":"Liang, Yunye"}],"status":"public","title":"Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study","year":"2020","volume":8,"user_id":"71692","doi":"10.1039/C9TC06837F","language":[{"iso":"eng"}],"_id":"17375","publisher":"The Royal Society of Chemistry","page":"5211-5221","citation":{"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.","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","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} }","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","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.","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.","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."},"publication":"J. Mater. Chem. C","department":[{"_id":"304"}],"type":"journal_article","date_created":"2020-07-14T09:12:35Z"},{"issue":"1","publication":"Scientific Reports","citation":{"ieee":"S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.","mla":"Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.","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","bibtex":"@article{Kumar Sahoo_Heske_Azadi_Zhang_V Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={10.1038/s41598-020-62638-z}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V Tarakina, Nadezda and Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne, Thomas}, year={2020} }","chicago":"Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.","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","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)."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-07-14T09:31:03Z","type":"journal_article","department":[{"_id":"304"}],"status":"public","year":"2020","title":"On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials","author":[{"full_name":"Kumar Sahoo, Sudhir ","last_name":"Kumar Sahoo","first_name":"Sudhir "},{"full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","last_name":"Heske","id":"53238"},{"full_name":"Azadi, Sam","last_name":"Azadi","first_name":"Sam"},{"first_name":"Zhenzhe ","last_name":"Zhang","full_name":"Zhang, Zhenzhe "},{"full_name":"V Tarakina, Nadezda ","last_name":"V Tarakina","first_name":" Nadezda "},{"full_name":"Oschatz, Martin ","last_name":"Oschatz","first_name":"Martin "},{"full_name":"Z. Khaliullin, Rustam ","first_name":"Rustam ","last_name":"Z. Khaliullin"},{"full_name":"Antonietti, Markus ","last_name":"Antonietti","first_name":" Markus "},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"}],"publication_status":"published","date_updated":"2022-01-06T06:53:10Z","intvolume":" 10","_id":"17379","language":[{"iso":"eng"}],"user_id":"71692","doi":"10.1038/s41598-020-62638-z","volume":10},{"department":[{"_id":"304"}],"type":"journal_article","date_created":"2020-07-14T09:32:33Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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.","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} }","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","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.","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","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.","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)."},"issue":"17","publication":"Science Advances","volume":6,"user_id":"71692","doi":"10.1126/sciadv.aay7074","_id":"17381","language":[{"iso":"eng"}],"publisher":"American Association for the Advancement of Science","intvolume":" 6","date_updated":"2022-01-06T06:53:10Z","author":[{"last_name":"Elgabarty","first_name":"Hossam","full_name":"Elgabarty, Hossam"},{"first_name":"Tobias","last_name":"Kampfrath","full_name":"Kampfrath, Tobias"},{"full_name":"Bonthuis, Douwe Jan","first_name":"Douwe Jan","last_name":"Bonthuis"},{"first_name":"Vasileios","last_name":"Balos","full_name":"Balos, Vasileios"},{"last_name":"Kaliannan","first_name":"Naveen Kumar","full_name":"Kaliannan, Naveen Kumar"},{"full_name":"Loche, Philip","first_name":"Philip","last_name":"Loche"},{"last_name":"Netz","first_name":"Roland R.","full_name":"Netz, Roland R."},{"full_name":"Wolf, Martin","last_name":"Wolf","first_name":"Martin"},{"first_name":"Thomas D.","last_name":"K{\\","full_name":"K{\\, Thomas D."},{"full_name":"Sajadi, Mohsen","last_name":"Sajadi","first_name":"Mohsen"}],"year":"2020","title":"Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation","status":"public"},{"volume":152,"user_id":"71692","_id":"17386","publisher":"AIP Publishing","page":"194103","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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","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.","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.","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.","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","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} }"},"doi":"10.1063/5.0007045","language":[{"iso":"eng"}],"intvolume":" 152","date_updated":"2022-01-06T06:53:10Z","publication_identifier":{"issn":["1089-7690"]},"author":[{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."},{"full_name":"Iannuzzi, Marcella","first_name":"Marcella","last_name":"Iannuzzi"},{"full_name":"Del Ben, Mauro","last_name":"Del Ben","first_name":"Mauro"},{"first_name":"Vladimir V.","last_name":"Rybkin","full_name":"Rybkin, Vladimir V."},{"first_name":"Patrick","last_name":"Seewald","full_name":"Seewald, Patrick"},{"last_name":"Stein","first_name":"Frederick","full_name":"Stein, Frederick"},{"first_name":"Teodoro","last_name":"Laino","full_name":"Laino, Teodoro"},{"full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin","first_name":"Rustam Z."},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"last_name":"Schiffmann","first_name":"Florian","full_name":"Schiffmann, Florian"},{"first_name":"et","last_name":"al.","full_name":"al., et"}],"title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","year":"2020","department":[{"_id":"304"}],"type":"journal_article","date_created":"2020-07-14T09:41:47Z","publication":"The Journal of Chemical Physics","issue":"19"},{"_id":"19844","language":[{"iso":"eng"}],"publisher":"American Physical Society","page":"063401","volume":4,"doi":"10.1103/PhysRevMaterials.4.063401","user_id":"71051","author":[{"full_name":"Elizabeth, Amala","last_name":"Elizabeth","first_name":"Amala"},{"last_name":"Sahoo","first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K."},{"last_name":"Lockhorn","first_name":"David","full_name":"Lockhorn, David"},{"first_name":"Alexander","last_name":"Timmer","full_name":"Timmer, Alexander"},{"full_name":"Aghdassi, Nabi","first_name":"Nabi","last_name":"Aghdassi"},{"last_name":"Zacharias","first_name":"Helmut","full_name":"Zacharias, Helmut"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Siebentritt, Susanne","first_name":"Susanne","last_name":"Siebentritt"},{"id":"71051","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein"},{"last_name":"Mönig","first_name":"Harry","full_name":"Mönig, Harry"}],"title":" Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces","year":"2020","status":"public","intvolume":" 4","date_updated":"2022-07-21T09:32:16Z","date_created":"2020-10-02T09:16:41Z","department":[{"_id":"304"}],"type":"journal_article","citation":{"bibtex":"@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020, title={ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi, Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini, Hossein and Mönig, Harry}, year={2020}, pages={063401} }","ama":"Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401","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.","chicago":"Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401.","short":"A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401.","ieee":"A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.","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"},"publication":"Phys. Rev. Materials","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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"}]},{"user_id":"71051","doi":"10.1039/D0CP04712K","volume":22,"page":"26682-26701","language":[{"iso":"eng"}],"_id":"21112","publisher":"The Royal Society of Chemistry","date_updated":"2022-07-21T09:34:02Z","intvolume":" 22","status":"public","title":"In silico investigation of Cu(In,Ga)Se2-based solar cells","year":"2020","author":[{"full_name":"Mirhosseini, S. Hossein","first_name":"S. Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051"},{"full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","id":"71692"},{"first_name":"Sudhir K.","last_name":"Sahoo","full_name":"Sahoo, Sudhir K."},{"first_name":"Hendrik","last_name":"Wiebeler","full_name":"Wiebeler, Hendrik"},{"first_name":"Manjusha","last_name":"Chugh","full_name":"Chugh, Manjusha","id":"71511"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"}],"type":"journal_article","department":[{"_id":"304"}],"date_created":"2021-01-29T15:21:45Z","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."}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Phys. Chem. Chem. Phys.","citation":{"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.","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} }","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","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.","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","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.","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."}},{"department":[{"_id":"304"}],"type":"journal_article","date_created":"2021-02-16T11:28:04Z","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"}],"publication":"Journal of the American Chemical Society","issue":"46","doi":"10.1021/jacs.0c07992","language":[{"iso":"eng"}],"intvolume":" 142","date_updated":"2022-07-21T09:38:24Z","publication_identifier":{"issn":["0002-7863"]},"author":[{"last_name":"Yu","first_name":"Minghao","full_name":"Yu, Minghao"},{"full_name":"Chandrasekhar, Naisa","first_name":"Naisa","last_name":"Chandrasekhar"},{"id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","first_name":"Ramya"},{"full_name":"Ly, Khoa Hoang","last_name":"Ly","first_name":"Khoa Hoang"},{"last_name":"Zhang","first_name":"Haozhe","full_name":"Zhang, Haozhe"},{"last_name":"Dmitrieva","first_name":"Evgenia","full_name":"Dmitrieva, Evgenia"},{"first_name":"Chaolun","last_name":"Liang","full_name":"Liang, Chaolun"},{"last_name":"Lu","first_name":"Xihong","full_name":"Lu, Xihong"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"orcid":"0000-0001-6179-1545","first_name":"S. Hossein","last_name":"Mirhosseini","full_name":"Mirhosseini, S. Hossein","id":"71051"},{"last_name":"Weidinger","first_name":"Inez M.","full_name":"Weidinger, Inez M."},{"full_name":"Feng, Xinliang","last_name":"Feng","first_name":"Xinliang"}],"title":"A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices","year":"2020","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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.","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.","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","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.","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","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."},"volume":142,"user_id":"71051","publisher":"American Chemical Society","_id":"21240","page":"19570-19578","status":"public"},{"department":[{"_id":"304"}],"type":"journal_article","date_created":"2020-07-14T09:10:16Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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"}],"citation":{"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","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.","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.","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.","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.","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","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} }"},"publication":"Phys. Chem. Chem. Phys.","volume":22,"doi":"10.1039/C9CP06568G","user_id":"71051","_id":"17374","publisher":"The Royal Society of Chemistry","language":[{"iso":"eng"}],"page":"5604-5614","intvolume":" 22","date_updated":"2022-07-21T09:37:51Z","author":[{"first_name":"Josefa","last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa"},{"last_name":"Muydinov","first_name":"Ruslan","full_name":"Muydinov, Ruslan"},{"last_name":"Rosado","first_name":"Pamela","full_name":"Rosado, Pamela"},{"id":"71051","first_name":"Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein"},{"id":"71511","full_name":"Chugh, Manjusha","first_name":"Manjusha","last_name":"Chugh"},{"first_name":"Olga","last_name":"Nazarenko","full_name":"Nazarenko, Olga"},{"full_name":"Dirin, Dmitry N.","last_name":"Dirin","first_name":"Dmitry N."},{"full_name":"Heinrich, Dirk","first_name":"Dirk","last_name":"Heinrich"},{"full_name":"Wagner, Markus R.","last_name":"Wagner","first_name":"Markus R."},{"id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne"},{"full_name":"Szyszka, Bernd","first_name":"Bernd","last_name":"Szyszka"},{"full_name":"Kovalenko, Maksym V.","first_name":"Maksym V.","last_name":"Kovalenko"},{"full_name":"Hoffmann, Axel","first_name":"Axel","last_name":"Hoffmann"}],"title":"Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy","status":"public","year":"2020"},{"doi":"https://doi.org/10.1016/j.nanoen.2020.104622","user_id":"71051","volume":71,"page":"104622","_id":"17376","language":[{"iso":"eng"}],"date_updated":"2022-07-21T09:46:46Z","intvolume":" 71","title":"Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells","status":"public","year":"2020","publication_identifier":{"issn":["2211-2855"]},"author":[{"first_name":"Philipp","last_name":"Schöppe","full_name":"Schöppe, Philipp"},{"first_name":"Sven","last_name":"Schönherr","full_name":"Schönherr, Sven"},{"id":"71511","full_name":"Chugh, Manjusha","first_name":"Manjusha","last_name":"Chugh"},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545"},{"last_name":"Jackson","first_name":"Philip","full_name":"Jackson, Philip"},{"last_name":"Wuerz","first_name":"Roland","full_name":"Wuerz, Roland"},{"full_name":"Ritzer, Maurizio","last_name":"Ritzer","first_name":"Maurizio"},{"full_name":"Johannes, Andreas","first_name":"Andreas","last_name":"Johannes"},{"full_name":"Martínez-Criado, Gema","last_name":"Martínez-Criado","first_name":"Gema"},{"full_name":"Wisniewski, Wolfgang","first_name":"Wolfgang","last_name":"Wisniewski"},{"last_name":"Schwarz","first_name":"Torsten","full_name":"Schwarz, Torsten"},{"full_name":"T. Plass, Christian","last_name":"T. Plass","first_name":"Christian"},{"last_name":"Hafermann","first_name":"Martin","full_name":"Hafermann, Martin"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"S. Schnohr","first_name":"Claudia","full_name":"S. Schnohr, Claudia"},{"last_name":"Ronning","first_name":"Carsten","full_name":"Ronning, Carsten"}],"type":"journal_article","department":[{"_id":"304"}],"date_created":"2020-07-14T09:15:14Z","abstract":[{"lang":"eng","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."}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Nano Energy","citation":{"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.","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","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.","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.","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.","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","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} }"}},{"citation":{"bibtex":"@article{Kühne_Iannuzzi_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={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del 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} }","chicago":"Kühne, Thomas, 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). https://doi.org/10.1063/5.0007045.","ama":"Kühne T, Iannuzzi M, Ben MD, 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). doi:10.1063/5.0007045","short":"T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).","ieee":"T. 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, Art. no. 194103, 2020, doi: 10.1063/5.0007045.","mla":"Kühne, Thomas, 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, 194103, 2020, doi:10.1063/5.0007045.","apa":"Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045"},"file_date_updated":"2020-05-25T15:21:56Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746","_id":"32"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","external_id":{"arxiv":["2003.03868"]},"oa":"1","status":"public","has_accepted_license":"1","_id":"16277","volume":152,"user_id":"75963","ddc":["540"],"issue":"19","publication":"The Journal of Chemical Physics","abstract":[{"text":"CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.","lang":"eng"}],"date_created":"2020-03-10T15:12:31Z","file":[{"access_level":"closed","file_size":4887650,"file_name":"5.0007045.pdf","date_updated":"2020-05-25T15:21:56Z","relation":"main_file","success":1,"content_type":"application/pdf","file_id":"17061","creator":"lass","date_created":"2020-05-25T15:21:56Z"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"journal_article","author":[{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"},{"first_name":"Marcella","last_name":"Iannuzzi","full_name":"Iannuzzi, Marcella"},{"full_name":"Ben, Mauro Del","first_name":"Mauro Del","last_name":"Ben"},{"first_name":"Vladimir V.","last_name":"Rybkin","full_name":"Rybkin, Vladimir V."},{"full_name":"Seewald, Patrick","last_name":"Seewald","first_name":"Patrick"},{"first_name":"Frederick","last_name":"Stein","full_name":"Stein, Frederick"},{"full_name":"Laino, Teodoro","last_name":"Laino","first_name":"Teodoro"},{"full_name":"Khaliullin, Rustam Z.","first_name":"Rustam Z.","last_name":"Khaliullin"},{"last_name":"Schütt","first_name":"Ole","full_name":"Schütt, Ole"},{"full_name":"Schiffmann, Florian","first_name":"Florian","last_name":"Schiffmann"},{"full_name":"Golze, Dorothea","first_name":"Dorothea","last_name":"Golze"},{"last_name":"Wilhelm","first_name":"Jan","full_name":"Wilhelm, Jan"},{"full_name":"Chulkov, Sergey","first_name":"Sergey","last_name":"Chulkov"},{"full_name":"Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian","last_name":"Mohammad Hossein Bani-Hashemian","first_name":"Mohammad Hossein Bani-Hashemian"},{"last_name":"Weber","first_name":"Valéry","full_name":"Weber, Valéry"},{"full_name":"Borstnik, Urban","first_name":"Urban","last_name":"Borstnik"},{"full_name":"Taillefumier, Mathieu","first_name":"Mathieu","last_name":"Taillefumier"},{"full_name":"Jakobovits, Alice Shoshana","first_name":"Alice Shoshana","last_name":"Jakobovits"},{"last_name":"Lazzaro","first_name":"Alfio","full_name":"Lazzaro, Alfio"},{"first_name":"Hans","last_name":"Pabst","full_name":"Pabst, Hans"},{"first_name":"Tiziano","last_name":"Müller","full_name":"Müller, Tiziano"},{"id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert"},{"last_name":"Guidon","first_name":"Manuel","full_name":"Guidon, Manuel"},{"full_name":"Andermatt, Samuel","last_name":"Andermatt","first_name":"Samuel"},{"full_name":"Holmberg, Nico","first_name":"Nico","last_name":"Holmberg"},{"full_name":"Schenter, Gregory K.","last_name":"Schenter","first_name":"Gregory K."},{"full_name":"Hehn, Anna","last_name":"Hehn","first_name":"Anna"},{"full_name":"Bussy, Augustin","last_name":"Bussy","first_name":"Augustin"},{"first_name":"Fabian","last_name":"Belleflamme","full_name":"Belleflamme, Fabian"},{"full_name":"Tabacchi, Gloria","first_name":"Gloria","last_name":"Tabacchi"},{"full_name":"Glöß, Andreas","first_name":"Andreas","last_name":"Glöß"},{"id":"24135","orcid":"0000-0002-5708-7632","first_name":"Michael","last_name":"Lass","full_name":"Lass, Michael"},{"full_name":"Bethune, Iain","first_name":"Iain","last_name":"Bethune"},{"last_name":"Mundy","first_name":"Christopher J.","full_name":"Mundy, Christopher J."},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","first_name":"Christian","last_name":"Plessl"},{"full_name":"Watkins, Matt","first_name":"Matt","last_name":"Watkins"},{"last_name":"VandeVondele","first_name":"Joost","full_name":"VandeVondele, Joost"},{"full_name":"Krack, Matthias","last_name":"Krack","first_name":"Matthias"},{"full_name":"Hutter, Jürg","last_name":"Hutter","first_name":"Jürg"}],"title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","year":"2020","intvolume":" 152","publication_status":"published","date_updated":"2023-08-02T14:56:21Z","language":[{"iso":"eng"}],"article_number":"194103","main_file_link":[{"open_access":"1","url":"https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true"}],"doi":"10.1063/5.0007045"},{"abstract":[{"text":"Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance computing resources. To perform these quantum-mechanical DFT\r\ncalculations on complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional cubic scaling methods are required. In this work, we\r\ntake up the idea of the submatrix method and apply it to the DFT computations\r\nin the software package CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed, large, sparse matrices into computations on\r\nlocal, much smaller and nearly dense matrices. This allows us to exploit the\r\nfull floating-point performance of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality and performance of our implementation\r\nand show how it can be accelerated with GPUs and FPGAs.","lang":"eng"}],"publication":"Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","type":"conference","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"date_created":"2020-04-28T14:44:21Z","date_updated":"2023-08-02T14:55:59Z","year":"2020","title":"A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K","author":[{"id":"24135","last_name":"Lass","first_name":"Michael","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael"},{"orcid":"0000-0002-6268-539","first_name":"Robert","last_name":"Schade","full_name":"Schade, Robert","id":"75963"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"},{"full_name":"Plessl, Christian","first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","id":"16153"}],"doi":"10.1109/SC41405.2020.00084","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9355245"}],"language":[{"iso":"eng"}],"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"32","grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ama":"Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084","bibtex":"@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }","mla":"Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.","short":"M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.","chicago":"Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.","apa":"Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084","ieee":"M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084."},"external_id":{"arxiv":["2004.10811"]},"place":"Los Alamitos, CA, USA","status":"public","conference":{"name":"SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","location":"Atlanta, GA, US"},"user_id":"75963","page":"1127-1140","publisher":"IEEE Computer Society","_id":"16898"},{"doi":"10.3390/computation8020039","language":[{"iso":"eng"}],"article_number":"39","main_file_link":[{"url":"https://www.mdpi.com/2079-3197/8/2/39/pdf","open_access":"1"}],"intvolume":" 8","date_updated":"2023-09-26T11:43:52Z","author":[{"first_name":"Varadarajan","last_name":"Rengaraj","full_name":"Rengaraj, Varadarajan"},{"id":"24135","last_name":"Lass","first_name":"Michael","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael"},{"orcid":"0000-0001-5728-9982","first_name":"Christian","last_name":"Plessl","full_name":"Plessl, Christian","id":"16153"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"year":"2020","title":"Accurate Sampling with Noisy Forces from Approximate Computing","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"journal_article","date_created":"2019-07-23T12:03:07Z","abstract":[{"lang":"eng","text":"In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation."}],"issue":"2","publication":"Computation","volume":8,"user_id":"15278","_id":"12878","publisher":"MDPI","status":"public","oa":"1","external_id":{"arxiv":["1907.08497"]},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746","_id":"32"}],"quality_controlled":"1","citation":{"bibtex":"@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }","ama":"Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039","mla":"Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039.","short":"V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).","chicago":"Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039.","ieee":"V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.","apa":"Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039"}},{"user_id":"71692","doi":"10.1021/acs.jpclett.9b01983","volume":10,"page":"4914-4919","_id":"15738","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2022-01-06T06:52:32Z","intvolume":" 10","year":"2019","status":"public","title":"Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface","author":[{"full_name":"Ohto, Tatsuhiko","first_name":"Tatsuhiko","last_name":"Ohto"},{"first_name":"Mayank","last_name":"Dodia","full_name":"Dodia, Mayank"},{"full_name":"Xu, Jianhang","last_name":"Xu","first_name":"Jianhang"},{"first_name":"Sho","last_name":"Imoto","full_name":"Imoto, Sho"},{"first_name":"Fujie","last_name":"Tang","full_name":"Tang, Fujie"},{"first_name":"Frederik","last_name":"Zysk","full_name":"Zysk, Frederik"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."},{"full_name":"Shigeta, Yasuteru","last_name":"Shigeta","first_name":"Yasuteru"},{"full_name":"Bonn, Mischa","first_name":"Mischa","last_name":"Bonn"},{"full_name":"Wu, Xifan","last_name":"Wu","first_name":"Xifan"},{"full_name":"Nagata, Yuki","last_name":"Nagata","first_name":"Yuki"}],"publication_identifier":{"issn":["1948-7185","1948-7185"]},"type":"journal_article","department":[{"_id":"304"}],"date_created":"2020-01-30T13:14:09Z","publication":"The Journal of Physical Chemistry Letters","citation":{"apa":"Ohto, T., Dodia, M., Xu, J., Imoto, S., Tang, F., Zysk, F., … Nagata, Y. (2019). Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters, 10, 4914–4919. https://doi.org/10.1021/acs.jpclett.9b01983","ieee":"T. Ohto et al., “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface,” The Journal of Physical Chemistry Letters, vol. 10, pp. 4914–4919, 2019.","chicago":"Ohto, Tatsuhiko, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kühne, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.” The Journal of Physical Chemistry Letters 10 (2019): 4914–19. https://doi.org/10.1021/acs.jpclett.9b01983.","short":"T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T.D. Kühne, Y. Shigeta, M. Bonn, X. Wu, Y. Nagata, The Journal of Physical Chemistry Letters 10 (2019) 4914–4919.","mla":"Ohto, Tatsuhiko, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.” The Journal of Physical Chemistry Letters, vol. 10, 2019, pp. 4914–19, doi:10.1021/acs.jpclett.9b01983.","ama":"Ohto T, Dodia M, Xu J, et al. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters. 2019;10:4914-4919. doi:10.1021/acs.jpclett.9b01983","bibtex":"@article{Ohto_Dodia_Xu_Imoto_Tang_Zysk_Kühne_Shigeta_Bonn_Wu_et al._2019, title={Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface}, volume={10}, DOI={10.1021/acs.jpclett.9b01983}, journal={The Journal of Physical Chemistry Letters}, author={Ohto, Tatsuhiko and Dodia, Mayank and Xu, Jianhang and Imoto, Sho and Tang, Fujie and Zysk, Frederik and Kühne, Thomas D. and Shigeta, Yasuteru and Bonn, Mischa and Wu, Xifan and et al.}, year={2019}, pages={4914–4919} }"}},{"author":[{"full_name":"Guc, Maxim","first_name":"Maxim","last_name":"Guc"},{"full_name":"Kodalle, Tim","first_name":"Tim","last_name":"Kodalle"},{"last_name":"Kormath Madam Raghupathy","first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692"},{"full_name":"Mirhosseini, Hossein","first_name":"Hossein","last_name":"Mirhosseini"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"},{"first_name":"Ignacio","last_name":"Becerril-Romero","full_name":"Becerril-Romero, Ignacio"},{"full_name":"Pérez-Rodríguez, Alejandro","last_name":"Pérez-Rodríguez","first_name":"Alejandro"},{"first_name":"Christian A.","last_name":"Kaufmann","full_name":"Kaufmann, Christian A."},{"full_name":"Izquierdo-Roca, Victor","last_name":"Izquierdo-Roca","first_name":"Victor"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"year":"2019","title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations","status":"public","intvolume":" 124","date_updated":"2022-01-06T06:52:32Z","publication_status":"published","language":[{"iso":"eng"}],"_id":"15740","page":"1285-1291","volume":124,"doi":"10.1021/acs.jpcc.9b08781","user_id":"71051","citation":{"bibtex":"@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, volume={124}, DOI={10.1021/acs.jpcc.9b08781}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }","ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. 2019;124:1285-1291. doi:10.1021/acs.jpcc.9b08781","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, vol. 124, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.","short":"M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291.","chicago":"Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C 124 (2019): 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.","ieee":"M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, vol. 124, pp. 1285–1291, 2019.","apa":"Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 124, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781"},"publication":"The Journal of Physical Chemistry C","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-01-30T13:23:09Z","department":[{"_id":"304"}],"type":"journal_article"},{"publication":"The Journal of Physical Chemistry A","citation":{"mla":"Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, 2019, pp. 3575–81, doi:10.1021/acs.jpca.9b00463.","bibtex":"@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}, DOI={10.1021/acs.jpca.9b00463}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}, year={2019}, pages={3575–3581} }","ama":"Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019:3575-3581. doi:10.1021/acs.jpca.9b00463","ieee":"P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes,” The Journal of Physical Chemistry A, pp. 3575–3581, 2019.","apa":"Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., & Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A, 3575–3581. https://doi.org/10.1021/acs.jpca.9b00463","chicago":"Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, 2019, 3575–81. https://doi.org/10.1021/acs.jpca.9b00463.","short":"P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-03-23T10:58:15Z","type":"journal_article","department":[{"_id":"35"},{"_id":"306"},{"_id":"304"}],"title":"Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes","status":"public","year":"2019","author":[{"id":"54037","last_name":"Müller","first_name":"Patrick","orcid":"0000-0003-1103-4073","full_name":"Müller, Patrick"},{"full_name":"Neuba, Adam","first_name":"Adam","last_name":"Neuba"},{"full_name":"Flörke, Ulrich","last_name":"Flörke","first_name":"Ulrich"},{"first_name":"Gerald","last_name":"Henkel","full_name":"Henkel, Gerald"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."},{"id":"47241","last_name":"Bauer","first_name":"Matthias","full_name":"Bauer, Matthias"}],"publication_identifier":{"issn":["1089-5639","1520-5215"]},"date_updated":"2022-01-06T06:52:48Z","publication_status":"published","page":"3575-3581","_id":"16320","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpca.9b00463","user_id":"54038"},{"supervisor":[{"first_name":"Matthias","last_name":"Bauer","full_name":"Bauer, Matthias","id":"47241"}],"citation":{"ama":"Müller P. Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn; 2019. doi:10.17619/UNIPB/1-705","bibtex":"@book{Müller_2019, place={Paderborn}, title={ Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]}, DOI={10.17619/UNIPB/1-705}, author={Müller, Patrick}, year={2019} }","mla":"Müller, Patrick. Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. 2019, doi:10.17619/UNIPB/1-705.","chicago":"Müller, Patrick. Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn, 2019. https://doi.org/10.17619/UNIPB/1-705.","short":"P. Müller, Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt], Paderborn, 2019.","apa":"Müller, P. (2019). Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn. https://doi.org/10.17619/UNIPB/1-705","ieee":"P. Müller, Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn, 2019."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"place":"Paderborn","date_created":"2020-03-23T11:10:56Z","department":[{"_id":"43"},{"_id":"35"},{"_id":"306"},{"_id":"304"}],"type":"dissertation","author":[{"id":"54037","full_name":"Müller, Patrick","last_name":"Müller","orcid":"0000-0003-1103-4073","first_name":"Patrick"}],"title":"\t Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]","year":"2019","status":"public","date_updated":"2022-01-06T06:52:49Z","language":[{"iso":"eng"}],"_id":"16327","main_file_link":[{"url":"https://digital.ub.uni-paderborn.de/hs/id/3103462"}],"doi":"10.17619/UNIPB/1-705","user_id":"54038"},{"publication":"physica status solidi (RRL)--Rapid Research Letters","issue":"3","date_created":"2019-09-13T12:53:03Z","type":"journal_article","department":[{"_id":"304"}],"title":"Properties of Co-Evaporated RbInSe2 Thin Films","year":"2019","author":[{"full_name":"Kodalle, Tim","last_name":"Kodalle","first_name":"Tim"},{"full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya","id":"71692"},{"first_name":"Tobias","last_name":"Bertram","full_name":"Bertram, Tobias"},{"first_name":"Natalia","last_name":"Maticiuc","full_name":"Maticiuc, Natalia"},{"first_name":"Hasan A","last_name":"Yetkin","full_name":"Yetkin, Hasan A"},{"full_name":"Gunder, René","last_name":"Gunder","first_name":"René"},{"last_name":"Schlatmann","first_name":"Rutger","full_name":"Schlatmann, Rutger"},{"last_name":"Kühne","first_name":"Thomas D","full_name":"Kühne, Thomas D"},{"full_name":"Kaufmann, Christian A","first_name":"Christian A","last_name":"Kaufmann"},{"orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"}],"publication_status":"published","date_updated":"2022-01-06T06:51:31Z","intvolume":" 13","language":[{"iso":"eng"}],"doi":"10.1002/pssr.201800564","citation":{"bibtex":"@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2019, title={Properties of Co-Evaporated RbInSe2 Thin Films}, volume={13}, DOI={10.1002/pssr.201800564}, number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John Wiley & Sons, Ltd}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini, Hossein}, year={2019}, pages={1800564} }","ama":"Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters. 2019;13(3):1800564. doi:10.1002/pssr.201800564","mla":"Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, John Wiley & Sons, Ltd, 2019, p. 1800564, doi:10.1002/pssr.201800564.","short":"T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.","chicago":"Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters 13, no. 3 (2019): 1800564. https://doi.org/10.1002/pssr.201800564.","ieee":"T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,” physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p. 1800564, 2019.","apa":"Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., … Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2 Thin Films. Physica Status Solidi (RRL)--Rapid Research Letters, 13(3), 1800564. https://doi.org/10.1002/pssr.201800564"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","page":"1800564","_id":"13211","publisher":"John Wiley & Sons, Ltd","user_id":"71692","volume":13},{"keyword":["ab initio calculations","bond theory","hydrogen bonds","isotope effects","solvent effects"],"type":"journal_article","department":[{"_id":"304"}],"date_created":"2019-09-13T13:41:57Z","abstract":[{"text":"Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water.","lang":"eng"}],"issue":"0","publication":"ChemPhysChem","doi":"10.1002/cphc.201900839","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:51:31Z","publication_status":"published","intvolume":" 20","title":"Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O","year":"2019","author":[{"full_name":"Clark, Timothy","first_name":"Timothy","last_name":"Clark"},{"id":"53238","first_name":"Julian Joachim","last_name":"Heske","full_name":"Heske, Julian Joachim"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem, vol. 20, no. 0, 2019, pp. 1–6, doi:10.1002/cphc.201900839.","ama":"Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839","bibtex":"@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }","apa":"Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0), 1–6. https://doi.org/10.1002/cphc.201900839","ieee":"T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O,” ChemPhysChem, vol. 20, no. 0, pp. 1–6, 2019.","short":"T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.","chicago":"Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem 20, no. 0 (2019): 1–6. https://doi.org/10.1002/cphc.201900839."},"user_id":"71692","volume":20,"page":"1-6","_id":"13225","status":"public"},{"language":[{"iso":"eng"}],"_id":"13232","publisher":"Taylor & Francis","page":"1-10","volume":"0","user_id":"71692","doi":"10.1080/00268976.2019.1620358","author":[{"last_name":"Kaliannan","first_name":"Naveen Kumar ","full_name":"Kaliannan, Naveen Kumar "},{"first_name":"Andres","last_name":"Henao Aristizabal","full_name":"Henao Aristizabal, Andres"},{"full_name":"Wiebeler, Hendrik","last_name":"Wiebeler","first_name":"Hendrik"},{"last_name":"Zysk","first_name":"Frederik","full_name":"Zysk, Frederik"},{"full_name":"Ohto, Tatsuhiko","first_name":"Tatsuhiko","last_name":"Ohto"},{"first_name":"Yuki","last_name":"Nagata","full_name":"Nagata, Yuki"},{"last_name":"D. Kühne","first_name":"Thomas","full_name":"D. Kühne, Thomas"}],"year":"2019","status":"public","title":"Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface","publication_status":"published","date_updated":"2022-01-06T06:51:31Z","date_created":"2019-09-16T10:26:49Z","department":[{"_id":"304"}],"type":"journal_article","citation":{"apa":"Kaliannan, N. K., Henao Aristizabal, A., Wiebeler, H., Zysk, F., Ohto, T., Nagata, Y., & D. Kühne, T. (2019). Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics, 0(0), 1–10. https://doi.org/10.1080/00268976.2019.1620358","ieee":"N. K. Kaliannan et al., “Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface,” Molecular Physics, vol. 0, no. 0, pp. 1–10, 2019.","short":"N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10.","chicago":"Kaliannan, Naveen Kumar , Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, and Thomas D. Kühne. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” Molecular Physics 0, no. 0 (2019): 1–10. https://doi.org/10.1080/00268976.2019.1620358.","mla":"Kaliannan, Naveen Kumar, et al. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” Molecular Physics, vol. 0, no. 0, Taylor & Francis, 2019, pp. 1–10, doi:10.1080/00268976.2019.1620358.","ama":"Kaliannan NK, Henao Aristizabal A, Wiebeler H, et al. Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics. 2019;0(0):1-10. doi:10.1080/00268976.2019.1620358","bibtex":"@article{Kaliannan_Henao Aristizabal_Wiebeler_Zysk_Ohto_Nagata_D. Kühne_2019, title={Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface}, volume={0}, DOI={10.1080/00268976.2019.1620358}, number={0}, journal={Molecular Physics}, publisher={Taylor & Francis}, author={Kaliannan, Naveen Kumar and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas}, year={2019}, pages={1–10} }"},"publication":"Molecular Physics","issue":"0","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]}]