[{"supervisor":[{"last_name":"Bauer","full_name":"Bauer, Matthias","id":"47241","first_name":"Matthias"}],"date_created":"2020-03-23T11:10:56Z","author":[{"full_name":"Müller, Patrick","id":"54037","orcid":"0000-0003-1103-4073","last_name":"Müller","first_name":"Patrick"}],"date_updated":"2022-01-06T06:52:49Z","main_file_link":[{"url":"https://digital.ub.uni-paderborn.de/hs/id/3103462"}],"doi":"10.17619/UNIPB/1-705","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]","citation":{"ieee":"P. Müller, <i>  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]</i>. Paderborn, 2019.","chicago":"Müller, Patrick. <i>  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]</i>. Paderborn, 2019. <a href=\"https://doi.org/10.17619/UNIPB/1-705\">https://doi.org/10.17619/UNIPB/1-705</a>.","ama":"Müller P. <i>  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]</i>. Paderborn; 2019. doi:<a href=\"https://doi.org/10.17619/UNIPB/1-705\">10.17619/UNIPB/1-705</a>","apa":"Müller, P. (2019). <i>  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]</i>. Paderborn. <a href=\"https://doi.org/10.17619/UNIPB/1-705\">https://doi.org/10.17619/UNIPB/1-705</a>","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={<a href=\"https://doi.org/10.17619/UNIPB/1-705\">10.17619/UNIPB/1-705</a>}, author={Müller, Patrick}, year={2019} }","mla":"Müller, Patrick. <i>  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]</i>. 2019, doi:<a href=\"https://doi.org/10.17619/UNIPB/1-705\">10.17619/UNIPB/1-705</a>.","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."},"place":"Paderborn","year":"2019","user_id":"54038","department":[{"_id":"43"},{"_id":"35"},{"_id":"306"},{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"16327","language":[{"iso":"eng"}],"type":"dissertation","status":"public"},{"year":"2019","intvolume":"        13","page":"1800564","citation":{"mla":"Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” <i>Physica Status Solidi (RRL)--Rapid Research Letters</i>, vol. 13, no. 3, John Wiley &#38; Sons, Ltd, 2019, p. 1800564, doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>.","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={<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>}, number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John Wiley &#38; 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} }","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.","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. <i>Physica Status Solidi (RRL)--Rapid Research Letters</i>, <i>13</i>(3), 1800564. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>","ama":"Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. <i>physica status solidi (RRL)--Rapid Research Letters</i>. 2019;13(3):1800564. doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>","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.” <i>Physica Status Solidi (RRL)--Rapid Research Letters</i> 13, no. 3 (2019): 1800564. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>.","ieee":"T. Kodalle <i>et al.</i>, “Properties of Co-Evaporated RbInSe2 Thin Films,” <i>physica status solidi (RRL)--Rapid Research Letters</i>, vol. 13, no. 3, p. 1800564, 2019."},"publication_status":"published","issue":"3","title":"Properties of Co-Evaporated RbInSe2 Thin Films","doi":"10.1002/pssr.201800564","publisher":"John Wiley & Sons, Ltd","date_updated":"2022-01-06T06:51:31Z","volume":13,"date_created":"2019-09-13T12:53:03Z","author":[{"first_name":"Tim","last_name":"Kodalle","full_name":"Kodalle, Tim"},{"id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","first_name":"Ramya"},{"first_name":"Tobias","full_name":"Bertram, Tobias","last_name":"Bertram"},{"first_name":"Natalia","full_name":"Maticiuc, Natalia","last_name":"Maticiuc"},{"first_name":"Hasan A","last_name":"Yetkin","full_name":"Yetkin, Hasan A"},{"last_name":"Gunder","full_name":"Gunder, René","first_name":"René"},{"last_name":"Schlatmann","full_name":"Schlatmann, Rutger","first_name":"Rutger"},{"full_name":"Kühne, Thomas D","last_name":"Kühne","first_name":"Thomas D"},{"first_name":"Christian A","last_name":"Kaufmann","full_name":"Kaufmann, Christian A"},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein"}],"status":"public","publication":"physica status solidi (RRL)--Rapid Research Letters","type":"journal_article","language":[{"iso":"eng"}],"_id":"13211","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"user_id":"71692"},{"year":"2019","page":"1-6","intvolume":"        20","citation":{"short":"T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.","bibtex":"@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }","mla":"Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i>, vol. 20, no. 0, 2019, pp. 1–6, doi:<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>.","apa":"Clark, T., Heske, J. J., &#38; Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>, <i>20</i>(0), 1–6. <a href=\"https://doi.org/10.1002/cphc.201900839\">https://doi.org/10.1002/cphc.201900839</a>","ieee":"T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O,” <i>ChemPhysChem</i>, vol. 20, no. 0, pp. 1–6, 2019.","chicago":"Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i> 20, no. 0 (2019): 1–6. <a href=\"https://doi.org/10.1002/cphc.201900839\">https://doi.org/10.1002/cphc.201900839</a>.","ama":"Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>. 2019;20(0):1-6. doi:<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>"},"publication_status":"published","issue":"0","title":"Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O","doi":"10.1002/cphc.201900839","date_updated":"2022-01-06T06:51:31Z","volume":20,"date_created":"2019-09-13T13:41:57Z","author":[{"last_name":"Clark","full_name":"Clark, Timothy","first_name":"Timothy"},{"first_name":"Julian Joachim","last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"abstract":[{"lang":"eng","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."}],"status":"public","publication":"ChemPhysChem","type":"journal_article","keyword":["ab initio calculations","bond theory","hydrogen bonds","isotope effects","solvent effects"],"language":[{"iso":"eng"}],"_id":"13225","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"user_id":"71692"},{"publication":"Molecular Physics","type":"journal_article","status":"public","_id":"13232","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"user_id":"71692","language":[{"iso":"eng"}],"publication_status":"published","issue":"0","year":"2019","page":"1-10","citation":{"short":"N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10.","mla":"Kaliannan, Naveen Kumar, et al. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” <i>Molecular Physics</i>, vol. 0, no. 0, Taylor &#38; Francis, 2019, pp. 1–10, doi:<a href=\"https://doi.org/10.1080/00268976.2019.1620358\">10.1080/00268976.2019.1620358</a>.","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={<a href=\"https://doi.org/10.1080/00268976.2019.1620358\">10.1080/00268976.2019.1620358</a>}, number={0}, journal={Molecular Physics}, publisher={Taylor &#38; 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} }","apa":"Kaliannan, N. K., Henao Aristizabal, A., Wiebeler, H., Zysk, F., Ohto, T., Nagata, Y., &#38; D. Kühne, T. (2019). Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. <i>Molecular Physics</i>, <i>0</i>(0), 1–10. <a href=\"https://doi.org/10.1080/00268976.2019.1620358\">https://doi.org/10.1080/00268976.2019.1620358</a>","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.” <i>Molecular Physics</i> 0, no. 0 (2019): 1–10. <a href=\"https://doi.org/10.1080/00268976.2019.1620358\">https://doi.org/10.1080/00268976.2019.1620358</a>.","ieee":"N. K. Kaliannan <i>et al.</i>, “Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface,” <i>Molecular Physics</i>, vol. 0, no. 0, pp. 1–10, 2019.","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. <i>Molecular Physics</i>. 2019;0(0):1-10. doi:<a href=\"https://doi.org/10.1080/00268976.2019.1620358\">10.1080/00268976.2019.1620358</a>"},"publisher":"Taylor & Francis","date_updated":"2022-01-06T06:51:31Z","volume":"0","date_created":"2019-09-16T10:26:49Z","author":[{"full_name":"Kaliannan, Naveen Kumar ","last_name":"Kaliannan","first_name":"Naveen Kumar "},{"last_name":"Henao Aristizabal","full_name":"Henao Aristizabal, Andres","first_name":"Andres"},{"full_name":"Wiebeler, Hendrik","last_name":"Wiebeler","first_name":"Hendrik"},{"last_name":"Zysk","full_name":"Zysk, Frederik","first_name":"Frederik"},{"last_name":"Ohto","full_name":"Ohto, Tatsuhiko","first_name":"Tatsuhiko"},{"first_name":"Yuki","full_name":"Nagata, Yuki","last_name":"Nagata"},{"last_name":"D. Kühne","full_name":"D. Kühne, Thomas","first_name":"Thomas"}],"title":"Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface","doi":"10.1080/00268976.2019.1620358"},{"publication_status":"published","issue":"16","year":"2019","citation":{"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}, volume={123}, DOI={<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>}, number={16}, 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} }","short":"P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.","mla":"Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” <i>The Journal of Physical Chemistry A</i>, vol. 123, no. 16, 2019, pp. 3575–81, doi:<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>.","apa":"Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &#38; Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. <i>The Journal of Physical Chemistry A</i>, <i>123</i>(16), 3575–3581. <a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">https://doi.org/10.1021/acs.jpca.9b00463</a>","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,” <i>The Journal of Physical Chemistry A</i>, vol. 123, no. 16, pp. 3575–3581, 2019.","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.” <i>The Journal of Physical Chemistry A</i> 123, no. 16 (2019): 3575–81. <a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">https://doi.org/10.1021/acs.jpca.9b00463</a>.","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. <i>The Journal of Physical Chemistry A</i>. 2019;123(16):3575-3581. doi:<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>"},"page":"3575-3581","intvolume":"       123","date_updated":"2022-01-06T06:51:31Z","date_created":"2019-09-16T10:32:41Z","author":[{"first_name":"Patrick","full_name":"Müller, Patrick","last_name":"Müller"},{"last_name":"Neuba","full_name":"Neuba, Adam","first_name":"Adam"},{"first_name":"Ulrich","full_name":"Flörke, Ulrich","last_name":"Flörke"},{"last_name":"Henkel","full_name":"Henkel, Gerald","first_name":"Gerald"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."},{"first_name":"Matthias","last_name":"Bauer","full_name":"Bauer, Matthias"}],"volume":123,"title":"Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes","doi":"10.1021/acs.jpca.9b00463","type":"journal_article","publication":"The Journal of Physical Chemistry A","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13233","user_id":"71692","department":[{"_id":"304"}],"language":[{"iso":"eng"}]},{"title":"Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design","doi":"10.1039/C9SE00486F","date_updated":"2022-01-06T06:51:31Z","publisher":"The Royal Society of Chemistry","author":[{"first_name":"Ralf","full_name":"Walczak, Ralf","last_name":"Walczak"},{"full_name":"Savateev, Aleksandr","last_name":"Savateev","first_name":"Aleksandr"},{"first_name":"Julian Joachim","last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim"},{"last_name":"Tarakina","full_name":"Tarakina, Nadezda V.","first_name":"Nadezda V."},{"first_name":"Sudhir","last_name":"Sahoo","full_name":"Sahoo, Sudhir"},{"first_name":"Jan D.","last_name":"Epping","full_name":"Epping, Jan D."},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"first_name":"Bogdan","last_name":"Kurpil","full_name":"Kurpil, Bogdan"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"full_name":"Oschatz, Martin","last_name":"Oschatz","first_name":"Martin"}],"date_created":"2019-09-16T10:39:25Z","year":"2019","page":"-","citation":{"apa":"Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D., … Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. <i>Sustainable Energy Fuels</i>. <a href=\"https://doi.org/10.1039/C9SE00486F\">https://doi.org/10.1039/C9SE00486F</a>","short":"R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).","mla":"Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” <i>Sustainable Energy Fuels</i>, The Royal Society of Chemistry, 2019, doi:<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>.","bibtex":"@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019, title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}, DOI={<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>}, journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry}, author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }","ama":"Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. <i>Sustainable Energy Fuels</i>. 2019. doi:<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>","ieee":"R. Walczak <i>et al.</i>, “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” <i>Sustainable Energy Fuels</i>, 2019.","chicago":"Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” <i>Sustainable Energy Fuels</i>, 2019. <a href=\"https://doi.org/10.1039/C9SE00486F\">https://doi.org/10.1039/C9SE00486F</a>."},"publication_status":"published","language":[{"iso":"eng"}],"_id":"13236","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"user_id":"71692","abstract":[{"lang":"eng","text":"Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles."}],"status":"public","publication":"Sustainable Energy Fuels","type":"journal_article"},{"status":"public","publication":"Scientific Reports","type":"journal_article","language":[{"iso":"eng"}],"_id":"13237","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"user_id":"71692","year":"2019","page":"10002","citation":{"mla":"Elgabarty, Hossam, et al. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” <i>Scientific Reports</i>, vol. 9, 2019, p. 10002, doi:<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>.","short":"H. Elgabarty, N.K. Kaliannan, T.D. Kühne, Scientific Reports 9 (2019) 10002.","bibtex":"@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>}, journal={Scientific Reports}, author={Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D.}, year={2019}, pages={10002} }","apa":"Elgabarty, H., Kaliannan, N. K., &#38; Kühne, T. D. (2019). Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. <i>Scientific Reports</i>, <i>9</i>, 10002. <a href=\"https://doi.org/10.1038/s41598-019-46449-5\">https://doi.org/10.1038/s41598-019-46449-5</a>","chicago":"Elgabarty, Hossam, Naveen Kumar Kaliannan, and Thomas D. Kühne. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” <i>Scientific Reports</i> 9 (2019): 10002. <a href=\"https://doi.org/10.1038/s41598-019-46449-5\">https://doi.org/10.1038/s41598-019-46449-5</a>.","ieee":"H. Elgabarty, N. K. Kaliannan, and T. D. Kühne, “Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” <i>Scientific Reports</i>, vol. 9, p. 10002, 2019.","ama":"Elgabarty H, Kaliannan NK, Kühne TD. Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. <i>Scientific Reports</i>. 2019;9:10002. doi:<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>"},"publication_status":"published","title":"Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse","doi":"10.1038/s41598-019-46449-5","date_updated":"2022-01-06T06:51:31Z","volume":" 9","date_created":"2019-09-16T10:48:03Z","author":[{"last_name":"Elgabarty","full_name":"Elgabarty, Hossam","first_name":"Hossam"},{"full_name":"Kaliannan, Naveen Kumar","last_name":"Kaliannan","first_name":"Naveen Kumar"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."}]},{"date_updated":"2022-07-21T09:45:19Z","volume":11,"author":[{"first_name":"Manjusha","last_name":" Chugh","full_name":" Chugh, Manjusha"},{"full_name":"Kühne,  Thomas D.","last_name":"Kühne","first_name":" Thomas D."},{"full_name":"Mirhosseini, Hossein","id":"71051","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein"}],"doi":"10.1021/acsami.9b02158","publication_status":"published","page":"14821−14829","intvolume":"        11","citation":{"apa":"Chugh, M., Kühne,  Thomas D., &#38; Mirhosseini, H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. <i>ACS Applied Materials &#38; Interfaces</i>, <i>11</i>(16), 14821−14829. <a href=\"https://doi.org/10.1021/acsami.9b02158\">https://doi.org/10.1021/acsami.9b02158</a>","short":"M.  Chugh,  Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials &#38; Interfaces 11 (2019) 14821−14829.","mla":"Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” <i>ACS Applied Materials &#38; Interfaces</i>, vol. 11, no. 16, American Chemical Society, 2019, p. 14821−14829, doi:<a href=\"https://doi.org/10.1021/acsami.9b02158\">10.1021/acsami.9b02158</a>.","bibtex":"@article{ Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, volume={11}, DOI={<a href=\"https://doi.org/10.1021/acsami.9b02158\">10.1021/acsami.9b02158</a>}, number={16}, journal={ACS Applied Materials &#38; Interfaces}, publisher={American Chemical Society}, author={ Chugh, Manjusha and Kühne,  Thomas D. and Mirhosseini, Hossein}, year={2019}, pages={14821−14829} }","ama":"Chugh M, Kühne  Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. <i>ACS Applied Materials &#38; Interfaces</i>. 2019;11(16):14821−14829. doi:<a href=\"https://doi.org/10.1021/acsami.9b02158\">10.1021/acsami.9b02158</a>","chicago":"Chugh, Manjusha,  Thomas D. Kühne, and Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” <i>ACS Applied Materials &#38; Interfaces</i> 11, no. 16 (2019): 14821−14829. <a href=\"https://doi.org/10.1021/acsami.9b02158\">https://doi.org/10.1021/acsami.9b02158</a>.","ieee":"M.  Chugh,  Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” <i>ACS Applied Materials &#38; Interfaces</i>, vol. 11, no. 16, p. 14821−14829, 2019, doi: <a href=\"https://doi.org/10.1021/acsami.9b02158\">10.1021/acsami.9b02158</a>."},"_id":"13230","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"user_id":"71051","article_type":"original","type":"journal_article","status":"public","publisher":"American Chemical Society","date_created":"2019-09-16T10:18:18Z","title":"Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries","issue":"16","year":"2019","language":[{"iso":"eng"}],"publication":"ACS Applied Materials & Interfaces","abstract":[{"lang":"eng","text":"The behavior of alkali atom point defects in polycrystalline CuInSe2 is studied. In this work, three grain boundary models, one coherent twin boundary and two twin boundaries with dislocation cores, are considered. Total energy calculations show that all alkali metals tend to segregate at the grain boundaries. In addition, the segregation of alkali atoms is more pronounced at the grain boundaries with the dislocation cores. The diffusion of alkali metals along and near grain boundaries is studied as well. The results show that the diffusion of alkali atoms in the grain boundary models is faster than within the bulk. In addition, the ion exchange between Na and Rb atoms at the grain boundaries leads to the Rb enrichment at the grain boundaries and the increase of the Na concentration in the bulk. While the effects of Na and Rb point defects on the electronic structure of the grain boundary with the anion-core dislocation are similar, Rb atoms passivate the grain boundary with the cation-core dislocation more effectively than Na. This can explain the further improvement of the solar cell performance after the RbF-postdeposition treatment."}]},{"page":"3901-3905","citation":{"apa":"Brehm, M., &#38; Thomas, M. (2019). Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT. <i>J. Chem. Theory Comput.</i>, <i>15 (7)</i>, 3901–3905. <a href=\"https://doi.org/10.1021/acs.jctc.9b00512\">https://doi.org/10.1021/acs.jctc.9b00512</a>","bibtex":"@article{Brehm_Thomas_2019, title={Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT}, volume={15 (7)}, DOI={<a href=\"https://doi.org/10.1021/acs.jctc.9b00512\">10.1021/acs.jctc.9b00512</a>}, journal={J. Chem. Theory Comput.}, author={Brehm, Martin and Thomas, M.}, year={2019}, pages={3901–3905} }","short":"M. Brehm, M. Thomas, J. Chem. Theory Comput. 15 (7) (2019) 3901–3905.","mla":"Brehm, Martin, and M. Thomas. “Computing Bulk Phase Resonance Raman Spectra from Ab Initio Molecular Dynamics and Real-Time TDDFT.” <i>J. Chem. Theory Comput.</i>, vol. 15 (7), 2019, pp. 3901–05, doi:<a href=\"https://doi.org/10.1021/acs.jctc.9b00512\">10.1021/acs.jctc.9b00512</a>.","ama":"Brehm M, Thomas M. Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT. <i>J Chem Theory Comput</i>. 2019;15 (7):3901-3905. doi:<a href=\"https://doi.org/10.1021/acs.jctc.9b00512\">10.1021/acs.jctc.9b00512</a>","chicago":"Brehm, Martin, and M. Thomas. “Computing Bulk Phase Resonance Raman Spectra from Ab Initio Molecular Dynamics and Real-Time TDDFT.” <i>J. Chem. Theory Comput.</i> 15 (7) (2019): 3901–5. <a href=\"https://doi.org/10.1021/acs.jctc.9b00512\">https://doi.org/10.1021/acs.jctc.9b00512</a>.","ieee":"M. Brehm and M. Thomas, “Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT,” <i>J. Chem. Theory Comput.</i>, vol. 15 (7), pp. 3901–3905, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jctc.9b00512\">10.1021/acs.jctc.9b00512</a>."},"year":"2019","volume":"15 (7)","author":[{"first_name":"Martin","id":"100167","full_name":"Brehm, Martin","last_name":"Brehm"},{"first_name":"M.","full_name":"Thomas, M.","last_name":"Thomas"}],"date_created":"2023-05-16T20:22:03Z","date_updated":"2023-05-16T20:44:15Z","doi":"10.1021/acs.jctc.9b00512","title":"Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT","publication":"J. Chem. Theory Comput.","type":"journal_article","status":"public","department":[{"_id":"803"}],"user_id":"100167","_id":"44992","language":[{"iso":"eng"}],"extern":"1"},{"publication":"J. Phys. Chem. B","type":"journal_article","status":"public","_id":"44991","department":[{"_id":"803"}],"user_id":"100167","extern":"1","language":[{"iso":"eng"}],"year":"2019","page":"3994-4003","citation":{"short":"M. Brehm, M. Pulst, J. Kressler, D. Sebastiani, J. Phys. Chem. B 123 (18) (2019) 3994–4003.","mla":"Brehm, Martin, et al. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.” <i>J. Phys. Chem. B</i>, vol. 123 (18), 2019, pp. 3994–4003, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.8b12082\">10.1021/acs.jpcb.8b12082</a>.","bibtex":"@article{Brehm_Pulst_Kressler_Sebastiani_2019, title={Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents}, volume={123 (18)}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcb.8b12082\">10.1021/acs.jpcb.8b12082</a>}, journal={J. Phys. Chem. B}, author={Brehm, Martin and Pulst, M. and Kressler, J. and Sebastiani, D.}, year={2019}, pages={3994–4003} }","apa":"Brehm, M., Pulst, M., Kressler, J., &#38; Sebastiani, D. (2019). Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. <i>J. Phys. Chem. B</i>, <i>123 (18)</i>, 3994–4003. <a href=\"https://doi.org/10.1021/acs.jpcb.8b12082\">https://doi.org/10.1021/acs.jpcb.8b12082</a>","ieee":"M. Brehm, M. Pulst, J. Kressler, and D. Sebastiani, “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents,” <i>J. Phys. Chem. B</i>, vol. 123 (18), pp. 3994–4003, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jpcb.8b12082\">10.1021/acs.jpcb.8b12082</a>.","chicago":"Brehm, Martin, M. Pulst, J. Kressler, and D. Sebastiani. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.” <i>J. Phys. Chem. B</i> 123 (18) (2019): 3994–4003. <a href=\"https://doi.org/10.1021/acs.jpcb.8b12082\">https://doi.org/10.1021/acs.jpcb.8b12082</a>.","ama":"Brehm M, Pulst M, Kressler J, Sebastiani D. Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. <i>J Phys Chem B</i>. 2019;123 (18):3994-4003. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.8b12082\">10.1021/acs.jpcb.8b12082</a>"},"date_updated":"2023-05-16T20:44:29Z","volume":"123 (18)","date_created":"2023-05-16T20:22:03Z","author":[{"last_name":"Brehm","id":"100167","full_name":"Brehm, Martin","first_name":"Martin"},{"first_name":"M.","last_name":"Pulst","full_name":"Pulst, M."},{"first_name":"J.","full_name":"Kressler, J.","last_name":"Kressler"},{"first_name":"D.","last_name":"Sebastiani","full_name":"Sebastiani, D."}],"title":"Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents","doi":"10.1021/acs.jpcb.8b12082"},{"quality_controlled":"1","issue":"2","year":"2019","publisher":"Global Science Press","date_created":"2017-07-25T14:48:26Z","title":"A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices","publication":"Communications in Computational Physics","abstract":[{"lang":"eng","text":"We address the general mathematical problem of computing the inverse p-th\r\nroot of a given matrix in an efficient way. A new method to construct iteration\r\nfunctions that allow calculating arbitrary p-th roots and their inverses of\r\nsymmetric positive definite matrices is presented. We show that the order of\r\nconvergence is at least quadratic and that adaptively adjusting a parameter q\r\nalways leads to an even faster convergence. In this way, a better performance\r\nthan with previously known iteration schemes is achieved. The efficiency of the\r\niterative functions is demonstrated for various matrices with different\r\ndensities, condition numbers and spectral radii."}],"external_id":{"arxiv":["1703.02456"]},"language":[{"iso":"eng"}],"citation":{"short":"D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.","mla":"Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” <i>Communications in Computational Physics</i>, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>.","bibtex":"@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}, volume={25}, DOI={<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>}, number={2}, journal={Communications in Computational Physics}, publisher={Global Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }","apa":"Richters, D., Lass, M., Walther, A., Plessl, C., &#38; Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. <i>Communications in Computational Physics</i>, <i>25</i>(2), 564–585. <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">https://doi.org/10.4208/cicp.OA-2018-0053</a>","ama":"Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. <i>Communications in Computational Physics</i>. 2019;25(2):564-585. doi:<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>","ieee":"D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,” <i>Communications in Computational Physics</i>, vol. 25, no. 2, pp. 564–585, 2019, doi: <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>.","chicago":"Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” <i>Communications in Computational Physics</i> 25, no. 2 (2019): 564–85. <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">https://doi.org/10.4208/cicp.OA-2018-0053</a>."},"intvolume":"        25","page":"564-585","date_updated":"2023-09-26T11:45:02Z","author":[{"full_name":"Richters, Dorothee","last_name":"Richters","first_name":"Dorothee"},{"id":"24135","full_name":"Lass, Michael","orcid":"0000-0002-5708-7632","last_name":"Lass","first_name":"Michael"},{"last_name":"Walther","full_name":"Walther, Andrea","first_name":"Andrea"},{"first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","full_name":"Plessl, Christian","id":"16153"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"}],"volume":25,"doi":"10.4208/cicp.OA-2018-0053","type":"journal_article","status":"public","project":[{"grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing","_id":"32"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"21","user_id":"15278","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"},{"_id":"104"}]},{"status":"public","type":"journal_article","publication":"Physical Review B","language":[{"iso":"eng"}],"user_id":"14972","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"15739","citation":{"mla":"Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” <i>Physical Review B</i>, vol. 100, no. 15, 2019, pp. 155103–09, doi:<a href=\"https://doi.org/10.1103/physrevb.100.155103\">10.1103/physrevb.100.155103</a>.","bibtex":"@article{Azadi_Kühne_2019, title={Unconventional phase III of high-pressure solid hydrogen}, volume={100}, DOI={<a href=\"https://doi.org/10.1103/physrevb.100.155103\">10.1103/physrevb.100.155103</a>}, number={15}, journal={Physical Review B}, author={Azadi, Sam and Kühne, Thomas D.}, year={2019}, pages={155103–155109} }","short":"S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–155109.","apa":"Azadi, S., &#38; Kühne, T. D. (2019). Unconventional phase III of high-pressure solid hydrogen. <i>Physical Review B</i>, <i>100</i>(15), 155103–155109. <a href=\"https://doi.org/10.1103/physrevb.100.155103\">https://doi.org/10.1103/physrevb.100.155103</a>","chicago":"Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” <i>Physical Review B</i> 100, no. 15 (2019): 155103–9. <a href=\"https://doi.org/10.1103/physrevb.100.155103\">https://doi.org/10.1103/physrevb.100.155103</a>.","ieee":"S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid hydrogen,” <i>Physical Review B</i>, vol. 100, no. 15, pp. 155103–155109, 2019, doi: <a href=\"https://doi.org/10.1103/physrevb.100.155103\">10.1103/physrevb.100.155103</a>.","ama":"Azadi S, Kühne TD. Unconventional phase III of high-pressure solid hydrogen. <i>Physical Review B</i>. 2019;100(15):155103-155109. doi:<a href=\"https://doi.org/10.1103/physrevb.100.155103\">10.1103/physrevb.100.155103</a>"},"page":"155103-155109","intvolume":"       100","year":"2019","issue":"15","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.100.155103","title":"Unconventional phase III of high-pressure solid hydrogen","author":[{"first_name":"Sam","last_name":"Azadi","full_name":"Azadi, Sam"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}],"date_created":"2020-01-30T13:20:33Z","volume":100,"date_updated":"2026-02-23T12:18:18Z"},{"title":"Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots","publisher":"IEEE","date_created":"2017-07-25T14:41:08Z","year":"2018","issue":"2","language":[{"iso":"eng"}],"external_id":{"arxiv":["1703.02283"]},"abstract":[{"lang":"eng","text":"Approximate computing has shown to provide new ways to improve performance\r\nand power consumption of error-resilient applications. While many of these\r\napplications can be found in image processing, data classification or machine\r\nlearning, we demonstrate its suitability to a problem from scientific\r\ncomputing. Utilizing the self-correcting behavior of iterative algorithms, we\r\nshow that approximate computing can be applied to the calculation of inverse\r\nmatrix p-th roots which are required in many applications in scientific\r\ncomputing. Results show great opportunities to reduce the computational effort\r\nand bandwidth required for the execution of the discussed algorithm, especially\r\nwhen targeting special accelerator hardware."}],"publication":"Embedded Systems Letters","doi":"10.1109/LES.2017.2760923","date_updated":"2022-01-06T06:54:18Z","author":[{"last_name":"Lass","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","id":"24135","first_name":"Michael"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian"}],"volume":10,"citation":{"apa":"Lass, M., Kühne, T., &#38; Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. <i>Embedded Systems Letters</i>, <i>10</i>(2), 33–36. <a href=\"https://doi.org/10.1109/LES.2017.2760923\">https://doi.org/10.1109/LES.2017.2760923</a>","mla":"Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” <i>Embedded Systems Letters</i>, vol. 10, no. 2, IEEE, 2018, pp. 33–36, doi:<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>.","bibtex":"@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>}, number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }","short":"M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. <i>Embedded Systems Letters</i>. 2018;10(2):33-36. doi:<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>","chicago":"Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” <i>Embedded Systems Letters</i> 10, no. 2 (2018): 33–36. <a href=\"https://doi.org/10.1109/LES.2017.2760923\">https://doi.org/10.1109/LES.2017.2760923</a>.","ieee":"M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” <i>Embedded Systems Letters</i>, vol. 10, no. 2, pp. 33–36, 2018."},"page":" 33-36","intvolume":"        10","publication_status":"published","publication_identifier":{"issn":["1943-0663"],"eissn":["1943-0671"]},"project":[{"_id":"32","name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"20","user_id":"16153","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"status":"public","type":"journal_article"},{"language":[{"iso":"eng"}],"_id":"13209","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"user_id":"71051","abstract":[{"text":"We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In2O3 and InCuO2. In addition to the point defects, we studied the adsorption of H2O molecules on a defect-free surface and a surface with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface.","lang":"eng"}],"status":"public","publication":"J. Phys. Chem. C","type":"journal_article","title":"Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water","doi":"10.1021/acs.jpcc.8b06709","date_updated":"2022-07-21T09:43:25Z","volume":122,"author":[{"last_name":"Sahoo","full_name":"Sahoo, Sudhir","first_name":"Sudhir"},{"first_name":"Ramya","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein"}],"date_created":"2019-09-13T12:53:01Z","year":"2018","intvolume":"       122","page":"21202-21209","citation":{"apa":"Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &#38; Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J. Phys. Chem. C</i>, <i>122</i>(37), 21202–21209. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>","bibtex":"@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}, volume={122}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>}, number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209} }","mla":"Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, 2018, pp. 21202–09, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","short":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.","chicago":"Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i> 122, no. 37 (2018): 21202–9. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>.","ieee":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, pp. 21202–21209, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","ama":"Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J Phys Chem C</i>. 2018;122(37):21202-21209. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>"},"publication_status":"published","issue":"37"},{"doi":"10.1021/acs.chemmater.8b02719","title":"Database screening of ternary chalcogenides for p-type transparent conductors","author":[{"first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692"},{"first_name":"Hendrik","last_name":"Wiebeler","full_name":"Wiebeler, Hendrik"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"last_name":"Felser","full_name":"Felser, Claudia","first_name":"Claudia"},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"}],"date_created":"2019-09-13T12:53:02Z","volume":30,"date_updated":"2022-07-21T09:42:32Z","publisher":"American Chemical Society","citation":{"ieee":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” <i>Chemistry of Materials</i>, vol. 30, no. 19, pp. 6794–6800, 2018, doi: <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>.","chicago":"Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i> 30, no. 19 (2018): 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>.","ama":"Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>. 2018;30(19):6794-6800. doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>","apa":"Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &#38; Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>, <i>30</i>(19), 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>","bibtex":"@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>}, number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society}, author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800} }","short":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.","mla":"Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i>, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>."},"page":"6794-6800","intvolume":"        30","year":"2018","issue":"19","publication_status":"published","language":[{"iso":"eng"}],"user_id":"71051","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13210","status":"public","abstract":[{"text":"In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screening strategy was based on the size of band gaps, the values of hole effective masses, and p-type dopability. Our search led to the identification of seven promising compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2) as potential TCM candidates. In addition, branch point energy and optical absorption spectra calculations support our findings. Our results open a new direction for the design and development of p-type TCMs.","lang":"eng"}],"type":"journal_article","publication":"Chemistry of Materials"},{"publication_status":"published","publication_identifier":{"issn":["0192-8651"]},"citation":{"bibtex":"@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}, DOI={<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>}, journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }","mla":"Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” <i>Journal of Computational Chemistry</i>, 2018, pp. 712–16, doi:<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>.","short":"P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.","apa":"Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &#38; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. <i>Journal of Computational Chemistry</i>, 712–716. <a href=\"https://doi.org/10.1002/jcc.25641\">https://doi.org/10.1002/jcc.25641</a>","ama":"Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. <i>Journal of Computational Chemistry</i>. Published online 2018:712-716. doi:<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>","chicago":"Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” <i>Journal of Computational Chemistry</i>, 2018, 712–16. <a href=\"https://doi.org/10.1002/jcc.25641\">https://doi.org/10.1002/jcc.25641</a>.","ieee":"P. Müller <i>et al.</i>, “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” <i>Journal of Computational Chemistry</i>, pp. 712–716, 2018, doi: <a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>."},"page":"712-716","year":"2018","date_created":"2019-09-20T10:59:43Z","author":[{"full_name":"Müller, Patrick","last_name":"Müller","first_name":"Patrick"},{"first_name":"Kristof","last_name":"Karhan","full_name":"Karhan, Kristof"},{"last_name":"Krack","full_name":"Krack, Matthias","first_name":"Matthias"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"Matthias","full_name":"Bauer, Matthias","last_name":"Bauer"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"}],"date_updated":"2023-04-20T14:24:11Z","doi":"10.1002/jcc.25641","title":"Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes","type":"journal_article","publication":"Journal of Computational Chemistry","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"306"},{"_id":"304"},{"_id":"35"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13405","language":[{"iso":"eng"}]},{"publication":"Phys. Chem. Chem. Phys.","type":"journal_article","status":"public","department":[{"_id":"803"}],"user_id":"100167","_id":"44989","extern":"1","language":[{"iso":"eng"}],"page":"29591-29600","intvolume":"        20","citation":{"chicago":"Cerajewski, U., J. Träger, S. Henkel, A. H. Roos, Martin Brehm, and D. Hinderberger. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.” <i>Phys. Chem. Chem. Phys.</i> 20 (2018): 29591–600. <a href=\"https://doi.org/10.1039/C8CP04912B\">https://doi.org/10.1039/C8CP04912B</a>.","ieee":"U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, and D. Hinderberger, “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures,” <i>Phys. Chem. Chem. Phys.</i>, vol. 20, pp. 29591–29600, 2018, doi: <a href=\"https://doi.org/10.1039/C8CP04912B\">10.1039/C8CP04912B</a>.","ama":"Cerajewski U, Träger J, Henkel S, Roos AH, Brehm M, Hinderberger D. Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. <i>Phys Chem Chem Phys</i>. 2018;20:29591-29600. doi:<a href=\"https://doi.org/10.1039/C8CP04912B\">10.1039/C8CP04912B</a>","mla":"Cerajewski, U., et al. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.” <i>Phys. Chem. Chem. Phys.</i>, vol. 20, 2018, pp. 29591–600, doi:<a href=\"https://doi.org/10.1039/C8CP04912B\">10.1039/C8CP04912B</a>.","bibtex":"@article{Cerajewski_Träger_Henkel_Roos_Brehm_Hinderberger_2018, title={Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures}, volume={20}, DOI={<a href=\"https://doi.org/10.1039/C8CP04912B\">10.1039/C8CP04912B</a>}, journal={Phys. Chem. Chem. Phys.}, author={Cerajewski, U. and Träger, J. and Henkel, S. and Roos, A. H. and Brehm, Martin and Hinderberger, D.}, year={2018}, pages={29591–29600} }","short":"U. Cerajewski, J. Träger, S. Henkel, A.H. Roos, M. Brehm, D. Hinderberger, Phys. Chem. Chem. Phys. 20 (2018) 29591–29600.","apa":"Cerajewski, U., Träger, J., Henkel, S., Roos, A. H., Brehm, M., &#38; Hinderberger, D. (2018). Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. <i>Phys. Chem. Chem. Phys.</i>, <i>20</i>, 29591–29600. <a href=\"https://doi.org/10.1039/C8CP04912B\">https://doi.org/10.1039/C8CP04912B</a>"},"year":"2018","volume":20,"author":[{"full_name":"Cerajewski, U.","last_name":"Cerajewski","first_name":"U."},{"last_name":"Träger","full_name":"Träger, J.","first_name":"J."},{"first_name":"S.","full_name":"Henkel, S.","last_name":"Henkel"},{"full_name":"Roos, A. H.","last_name":"Roos","first_name":"A. H."},{"last_name":"Brehm","id":"100167","full_name":"Brehm, Martin","first_name":"Martin"},{"last_name":"Hinderberger","full_name":"Hinderberger, D.","first_name":"D."}],"date_created":"2023-05-16T20:22:02Z","date_updated":"2023-05-16T20:44:02Z","doi":"10.1039/C8CP04912B","title":"Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures"},{"citation":{"apa":"Gehrke, S., von Domaros, M., Clark, R., Hollóczki, O., Brehm, M., Welton, T., Luzar, A., &#38; Kirchner, B. (2018). Structure and Lifetimes in Ionic Liquids and their Mixtures. <i>Faraday Discuss.</i>, <i>206</i>, 219–245. <a href=\"https://doi.org/10.1039/C7FD00166E\">https://doi.org/10.1039/C7FD00166E</a>","short":"S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner, Faraday Discuss. 206 (2018) 219–245.","mla":"Gehrke, S., et al. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.” <i>Faraday Discuss.</i>, vol. 206, 2018, pp. 219–45, doi:<a href=\"https://doi.org/10.1039/C7FD00166E\">10.1039/C7FD00166E</a>.","bibtex":"@article{Gehrke_von Domaros_Clark_Hollóczki_Brehm_Welton_Luzar_Kirchner_2018, title={Structure and Lifetimes in Ionic Liquids and their Mixtures}, volume={206}, DOI={<a href=\"https://doi.org/10.1039/C7FD00166E\">10.1039/C7FD00166E</a>}, journal={Faraday Discuss.}, author={Gehrke, S. and von Domaros, M. and Clark, R. and Hollóczki, O. and Brehm, Martin and Welton, T. and Luzar, A. and Kirchner, B.}, year={2018}, pages={219–245} }","ama":"Gehrke S, von Domaros M, Clark R, et al. Structure and Lifetimes in Ionic Liquids and their Mixtures. <i>Faraday Discuss</i>. 2018;206:219-245. doi:<a href=\"https://doi.org/10.1039/C7FD00166E\">10.1039/C7FD00166E</a>","ieee":"S. Gehrke <i>et al.</i>, “Structure and Lifetimes in Ionic Liquids and their Mixtures,” <i>Faraday Discuss.</i>, vol. 206, pp. 219–245, 2018, doi: <a href=\"https://doi.org/10.1039/C7FD00166E\">10.1039/C7FD00166E</a>.","chicago":"Gehrke, S., M. von Domaros, R. Clark, O. Hollóczki, Martin Brehm, T. Welton, A. Luzar, and B. Kirchner. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.” <i>Faraday Discuss.</i> 206 (2018): 219–45. <a href=\"https://doi.org/10.1039/C7FD00166E\">https://doi.org/10.1039/C7FD00166E</a>."},"page":"219-245","intvolume":"       206","year":"2018","date_created":"2023-05-16T20:22:02Z","author":[{"full_name":"Gehrke, S.","last_name":"Gehrke","first_name":"S."},{"first_name":"M.","full_name":"von Domaros, M.","last_name":"von Domaros"},{"full_name":"Clark, R.","last_name":"Clark","first_name":"R."},{"last_name":"Hollóczki","full_name":"Hollóczki, O.","first_name":"O."},{"id":"100167","full_name":"Brehm, Martin","last_name":"Brehm","first_name":"Martin"},{"last_name":"Welton","full_name":"Welton, T.","first_name":"T."},{"first_name":"A.","full_name":"Luzar, A.","last_name":"Luzar"},{"first_name":"B.","last_name":"Kirchner","full_name":"Kirchner, B."}],"volume":206,"date_updated":"2023-05-16T20:43:47Z","doi":"10.1039/C7FD00166E","title":"Structure and Lifetimes in Ionic Liquids and their Mixtures","type":"journal_article","publication":"Faraday Discuss.","status":"public","user_id":"100167","department":[{"_id":"803"}],"_id":"44986","language":[{"iso":"eng"}],"extern":"1"},{"user_id":"100167","department":[{"_id":"803"}],"_id":"44988","language":[{"iso":"eng"}],"extern":"1","type":"journal_article","publication":"Sci. Rep.","status":"public","date_created":"2023-05-16T20:22:02Z","author":[{"full_name":"Pylaeva, S.","last_name":"Pylaeva","first_name":"S."},{"full_name":"Brehm, Martin","id":"100167","last_name":"Brehm","first_name":"Martin"},{"full_name":"Sebastiani, D.","last_name":"Sebastiani","first_name":"D."}],"volume":8,"date_updated":"2023-05-16T20:43:32Z","doi":"10.1038/s41598-018-31935-z","title":"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects","citation":{"chicago":"Pylaeva, S., Martin Brehm, and D. Sebastiani. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.” <i>Sci. Rep.</i> 8 (2018): 13626. <a href=\"https://doi.org/10.1038/s41598-018-31935-z\">https://doi.org/10.1038/s41598-018-31935-z</a>.","ieee":"S. Pylaeva, M. Brehm, and D. Sebastiani, “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects,” <i>Sci. 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