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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>","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.","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>.","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>"},"page":"1-10","year":"2019","issue":"0","publication_status":"published","language":[{"iso":"eng"}],"user_id":"71692","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13232","status":"public","type":"journal_article","publication":"Molecular Physics"},{"publication_status":"published","issue":"16","year":"2019","citation":{"apa":"Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &#38; Bauer, M. (2019). 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Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.","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} }","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>.","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","last_name":"Müller","full_name":"Müller, Patrick"},{"first_name":"Adam","full_name":"Neuba, Adam","last_name":"Neuba"},{"first_name":"Ulrich","full_name":"Flörke, Ulrich","last_name":"Flörke"},{"full_name":"Henkel, Gerald","last_name":"Henkel","first_name":"Gerald"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"},{"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"}]},{"publication_status":"published","citation":{"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>.","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>","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>.","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).","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} }","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>"},"page":"-","year":"2019","date_created":"2019-09-16T10:39:25Z","author":[{"full_name":"Walczak, Ralf","last_name":"Walczak","first_name":"Ralf"},{"first_name":"Aleksandr","last_name":"Savateev","full_name":"Savateev, Aleksandr"},{"last_name":"Heske","full_name":"Heske, Julian Joachim","id":"53238","first_name":"Julian Joachim"},{"first_name":"Nadezda V.","last_name":"Tarakina","full_name":"Tarakina, 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","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"last_name":"Kurpil","full_name":"Kurpil, Bogdan","first_name":"Bogdan"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"first_name":"Martin","last_name":"Oschatz","full_name":"Oschatz, Martin"}],"publisher":"The Royal Society of Chemistry","date_updated":"2022-01-06T06:51:31Z","doi":"10.1039/C9SE00486F","title":"Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design","type":"journal_article","publication":"Sustainable Energy Fuels","status":"public","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."}],"user_id":"71692","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13236","language":[{"iso":"eng"}]},{"_id":"13237","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"user_id":"71692","language":[{"iso":"eng"}],"publication":"Scientific Reports","type":"journal_article","status":"public","date_updated":"2022-01-06T06:51:31Z","volume":" 9","date_created":"2019-09-16T10:48:03Z","author":[{"first_name":"Hossam","full_name":"Elgabarty, Hossam","last_name":"Elgabarty"},{"last_name":"Kaliannan","full_name":"Kaliannan, Naveen Kumar","first_name":"Naveen Kumar"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."}],"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","publication_status":"published","year":"2019","page":"10002","citation":{"ama":"Elgabarty H, Kaliannan NK, Kühne TD. 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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>.","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>"}},{"language":[{"iso":"eng"}],"_id":"13247","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"user_id":"40778","status":"public","publication":"European Journal of Operational Research","type":"journal_article","title":"A Branch and Bound Approach for Large Pre-Marshalling Problems","doi":"10.1016/j.ejor.2019.04.005","date_updated":"2022-01-06T06:51:31Z","author":[{"first_name":"Shunji","full_name":"Tanaka, Shunji","last_name":"Tanaka"},{"first_name":"Kevin","last_name":"Tierney","full_name":"Tierney, Kevin"},{"last_name":"Parreño-Torres","full_name":"Parreño-Torres, Consuelo","first_name":"Consuelo"},{"full_name":"Alvarez-Valdes, Ramon","last_name":"Alvarez-Valdes","first_name":"Ramon"},{"first_name":"Rubén","last_name":"Ruiz","full_name":"Ruiz, Rubén"}],"date_created":"2019-09-17T13:34:33Z","year":"2019","page":"211-225","citation":{"ama":"Tanaka S, Tierney K, Parreño-Torres C, Alvarez-Valdes R, Ruiz R. 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