[{"main_file_link":[{"url":"https://digital.ub.uni-paderborn.de/hs/id/3103462"}],"language":[{"iso":"eng"}],"_id":"16327","doi":"10.17619/UNIPB/1-705","user_id":"54038","year":"2019","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]","status":"public","author":[{"full_name":"Müller, Patrick","orcid":"0000-0003-1103-4073","first_name":"Patrick","last_name":"Müller","id":"54037"}],"date_updated":"2022-01-06T06:52:49Z","place":"Paderborn","date_created":"2020-03-23T11:10:56Z","type":"dissertation","department":[{"_id":"43"},{"_id":"35"},{"_id":"306"},{"_id":"304"}],"supervisor":[{"id":"47241","first_name":"Matthias","last_name":"Bauer","full_name":"Bauer, Matthias"}],"citation":{"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.","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>.","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>","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.","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>","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>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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} }","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>","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.","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>","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.” <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>."},"status":"public","volume":13,"user_id":"71692","_id":"13211","publisher":"John Wiley & Sons, Ltd","page":"1800564","issue":"3","publication":"physica status solidi (RRL)--Rapid Research Letters","department":[{"_id":"304"}],"type":"journal_article","date_created":"2019-09-13T12:53:03Z","intvolume":"        13","date_updated":"2022-01-06T06:51:31Z","publication_status":"published","author":[{"first_name":"Tim","last_name":"Kodalle","full_name":"Kodalle, Tim"},{"id":"71692","last_name":"Kormath Madam Raghupathy","first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya"},{"first_name":"Tobias","last_name":"Bertram","full_name":"Bertram, Tobias"},{"first_name":"Natalia","last_name":"Maticiuc","full_name":"Maticiuc, Natalia"},{"last_name":"Yetkin","first_name":"Hasan A","full_name":"Yetkin, Hasan A"},{"first_name":"René","last_name":"Gunder","full_name":"Gunder, René"},{"last_name":"Schlatmann","first_name":"Rutger","full_name":"Schlatmann, Rutger"},{"first_name":"Thomas D","last_name":"Kühne","full_name":"Kühne, Thomas D"},{"first_name":"Christian A","last_name":"Kaufmann","full_name":"Kaufmann, Christian A"},{"id":"71051","last_name":"Mirhosseini","first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein"}],"year":"2019","title":"Properties of Co-Evaporated RbInSe2 Thin Films","doi":"10.1002/pssr.201800564","language":[{"iso":"eng"}]},{"volume":20,"user_id":"71692","_id":"13225","page":"1-6","status":"public","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.” <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>.","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} }","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>","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.","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>","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>.","short":"T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6."},"doi":"10.1002/cphc.201900839","language":[{"iso":"eng"}],"intvolume":"        20","date_updated":"2022-01-06T06:51:31Z","publication_status":"published","author":[{"full_name":"Clark, Timothy","last_name":"Clark","first_name":"Timothy"},{"full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","last_name":"Heske","id":"53238"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"year":"2019","title":"Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O","department":[{"_id":"304"}],"keyword":["ab initio calculations","bond theory","hydrogen bonds","isotope effects","solvent effects"],"type":"journal_article","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"}],"publication":"ChemPhysChem","issue":"0"},{"date_created":"2019-09-16T10:26:49Z","type":"journal_article","department":[{"_id":"304"}],"publication":"Molecular Physics","issue":"0","citation":{"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>","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} }","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>.","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.","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>","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."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"1-10","publisher":"Taylor & Francis","_id":"13232","language":[{"iso":"eng"}],"user_id":"71692","doi":"10.1080/00268976.2019.1620358","volume":"0","status":"public","year":"2019","title":"Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface","author":[{"last_name":"Kaliannan","first_name":"Naveen Kumar ","full_name":"Kaliannan, Naveen Kumar "},{"full_name":"Henao Aristizabal, Andres","first_name":"Andres","last_name":"Henao Aristizabal"},{"full_name":"Wiebeler, Hendrik","first_name":"Hendrik","last_name":"Wiebeler"},{"first_name":"Frederik","last_name":"Zysk","full_name":"Zysk, Frederik"},{"full_name":"Ohto, Tatsuhiko","first_name":"Tatsuhiko","last_name":"Ohto"},{"first_name":"Yuki","last_name":"Nagata","full_name":"Nagata, Yuki"},{"full_name":"D. Kühne, Thomas","first_name":"Thomas","last_name":"D. Kühne"}],"publication_status":"published","date_updated":"2022-01-06T06:51:31Z"},{"status":"public","_id":"13233","page":"3575-3581","volume":123,"user_id":"71692","citation":{"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.","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>","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>.","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>.","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} }","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>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"author":[{"full_name":"Müller, Patrick","first_name":"Patrick","last_name":"Müller"},{"full_name":"Neuba, Adam","last_name":"Neuba","first_name":"Adam"},{"last_name":"Flörke","first_name":"Ulrich","full_name":"Flörke, Ulrich"},{"full_name":"Henkel, Gerald","last_name":"Henkel","first_name":"Gerald"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."},{"full_name":"Bauer, Matthias","last_name":"Bauer","first_name":"Matthias"}],"title":"Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes","year":"2019","intvolume":"       123","publication_status":"published","date_updated":"2022-01-06T06:51:31Z","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpca.9b00463","issue":"16","publication":"The Journal of Physical Chemistry A","date_created":"2019-09-16T10:32:41Z","department":[{"_id":"304"}],"type":"journal_article"},{"user_id":"71692","doi":"10.1039/C9SE00486F","page":"-","_id":"13236","language":[{"iso":"eng"}],"publisher":"The Royal Society of Chemistry","publication_status":"published","date_updated":"2022-01-06T06:51:31Z","status":"public","title":"Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design","year":"2019","author":[{"last_name":"Walczak","first_name":"Ralf","full_name":"Walczak, Ralf"},{"full_name":"Savateev, Aleksandr","last_name":"Savateev","first_name":"Aleksandr"},{"id":"53238","first_name":"Julian Joachim","last_name":"Heske","full_name":"Heske, Julian Joachim"},{"first_name":"Nadezda V.","last_name":"Tarakina","full_name":"Tarakina, Nadezda V."},{"full_name":"Sahoo, Sudhir","first_name":"Sudhir","last_name":"Sahoo"},{"first_name":"Jan D.","last_name":"Epping","full_name":"Epping, Jan D."},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"full_name":"Kurpil, Bogdan","last_name":"Kurpil","first_name":"Bogdan"},{"last_name":"Antonietti","first_name":"Markus","full_name":"Antonietti, Markus"},{"full_name":"Oschatz, Martin","last_name":"Oschatz","first_name":"Martin"}],"type":"journal_article","department":[{"_id":"304"}],"date_created":"2019-09-16T10:39:25Z","abstract":[{"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.","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Sustainable Energy Fuels","citation":{"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>.","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).","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.","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>","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. 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Light-Responsive Serinol-Based Polycarbonate and Polyester as Degradable Scaffolds. <i>ACS Applied Bio Materials</i>, <i>2</i>(7), 3038–3051. <a href=\"https://doi.org/10.1021/acsabm.9b00347\">https://doi.org/10.1021/acsabm.9b00347</a>","bibtex":"@article{Sun_Jung_Schoppa_Anderski_Picker_Ren_Mulac_Stein_Langer_Kuckling_2019, title={Light-Responsive Serinol-Based Polycarbonate and Polyester as Degradable Scaffolds}, volume={2}, DOI={<a href=\"https://doi.org/10.1021/acsabm.9b00347\">10.1021/acsabm.9b00347</a>}, number={7}, journal={ACS Applied Bio Materials}, publisher={American Chemical Society (ACS)}, author={Sun, Jingjiang and Jung, Dimitri and Schoppa, Timo and Anderski, Juliane and Picker, Marie-Theres and Ren, Yi and Mulac, Dennis and Stein, Nora and Langer, Klaus and Kuckling, Dirk}, year={2019}, pages={3038–3051} }","short":"J. Sun, D. Jung, T. Schoppa, J. Anderski, M.-T. Picker, Y. Ren, D. Mulac, N. Stein, K. Langer, D. Kuckling, ACS Applied Bio Materials 2 (2019) 3038–3051.","ama":"Sun J, Jung D, Schoppa T, et al. Light-Responsive Serinol-Based Polycarbonate and Polyester as Degradable Scaffolds. <i>ACS Applied Bio Materials</i>. 2019;2(7):3038-3051. doi:<a href=\"https://doi.org/10.1021/acsabm.9b00347\">10.1021/acsabm.9b00347</a>","chicago":"Sun, Jingjiang, Dimitri Jung, Timo Schoppa, Juliane Anderski, Marie-Theres Picker, Yi Ren, Dennis Mulac, Nora Stein, Klaus Langer, and Dirk Kuckling. “Light-Responsive Serinol-Based Polycarbonate and Polyester as Degradable Scaffolds.” <i>ACS Applied Bio Materials</i> 2, no. 7 (2019): 3038–51. <a href=\"https://doi.org/10.1021/acsabm.9b00347\">https://doi.org/10.1021/acsabm.9b00347</a>."},"status":"public","page":"3038-3051","publisher":"American Chemical Society (ACS)","_id":"30936","user_id":"94","volume":2,"issue":"7","publication":"ACS Applied Bio Materials","date_created":"2022-04-21T09:15:22Z","type":"journal_article","keyword":["light-responsive polymers","biodegradable polymers","polycondensation"],"department":[{"_id":"311"}],"year":"2019","title":"Light-Responsive Serinol-Based Polycarbonate and Polyester as Degradable Scaffolds","author":[{"full_name":"Sun, Jingjiang","first_name":"Jingjiang","last_name":"Sun"},{"full_name":"Jung, Dimitri","last_name":"Jung","first_name":"Dimitri"},{"full_name":"Schoppa, Timo","last_name":"Schoppa","first_name":"Timo"},{"full_name":"Anderski, Juliane","last_name":"Anderski","first_name":"Juliane"},{"full_name":"Picker, Marie-Theres","last_name":"Picker","first_name":"Marie-Theres"},{"full_name":"Ren, Yi","first_name":"Yi","last_name":"Ren"},{"full_name":"Mulac, Dennis","last_name":"Mulac","first_name":"Dennis"},{"full_name":"Stein, Nora","last_name":"Stein","first_name":"Nora"},{"first_name":"Klaus","last_name":"Langer","full_name":"Langer, Klaus"},{"id":"287","first_name":"Dirk","last_name":"Kuckling","full_name":"Kuckling, Dirk"}],"publication_identifier":{"issn":["2576-6422","2576-6422"]},"date_updated":"2022-04-21T09:16:31Z","publication_status":"published","intvolume":"         2","language":[{"iso":"eng"}],"doi":"10.1021/acsabm.9b00347"},{"citation":{"bibtex":"@article{Sun_Anderski_Picker_Langer_Kuckling_2019, title={Preparation of Light-Responsive Aliphatic Polycarbonate via Versatile Polycondensation for Controlled Degradation}, volume={220}, DOI={<a href=\"https://doi.org/10.1002/macp.201800539\">10.1002/macp.201800539</a>}, number={51800539}, journal={Macromolecular Chemistry and Physics}, publisher={Wiley}, author={Sun, Jingjiang and Anderski, Juliane and Picker, Marie-Theres and Langer, Klaus and Kuckling, Dirk}, year={2019} }","ama":"Sun J, Anderski J, Picker M-T, Langer K, Kuckling D. Preparation of Light-Responsive Aliphatic Polycarbonate via Versatile Polycondensation for Controlled Degradation. <i>Macromolecular Chemistry and Physics</i>. 2019;220(5). doi:<a href=\"https://doi.org/10.1002/macp.201800539\">10.1002/macp.201800539</a>","mla":"Sun, Jingjiang, et al. “Preparation of Light-Responsive Aliphatic Polycarbonate via Versatile Polycondensation for Controlled Degradation.” <i>Macromolecular Chemistry and Physics</i>, vol. 220, no. 5, 1800539, Wiley, 2019, doi:<a href=\"https://doi.org/10.1002/macp.201800539\">10.1002/macp.201800539</a>.","chicago":"Sun, Jingjiang, Juliane Anderski, Marie-Theres Picker, Klaus Langer, and Dirk Kuckling. “Preparation of Light-Responsive Aliphatic Polycarbonate via Versatile Polycondensation for Controlled Degradation.” <i>Macromolecular Chemistry and Physics</i> 220, no. 5 (2019). <a href=\"https://doi.org/10.1002/macp.201800539\">https://doi.org/10.1002/macp.201800539</a>.","short":"J. Sun, J. Anderski, M.-T. Picker, K. Langer, D. Kuckling, Macromolecular Chemistry and Physics 220 (2019).","ieee":"J. Sun, J. Anderski, M.-T. Picker, K. Langer, and D. Kuckling, “Preparation of Light-Responsive Aliphatic Polycarbonate via Versatile Polycondensation for Controlled Degradation,” <i>Macromolecular Chemistry and Physics</i>, vol. 220, no. 5, Art. no. 1800539, 2019, doi: <a href=\"https://doi.org/10.1002/macp.201800539\">10.1002/macp.201800539</a>.","apa":"Sun, J., Anderski, J., Picker, M.-T., Langer, K., &#38; Kuckling, D. (2019). Preparation of Light-Responsive Aliphatic Polycarbonate via Versatile Polycondensation for Controlled Degradation. <i>Macromolecular Chemistry and Physics</i>, <i>220</i>(5), Article 1800539. <a href=\"https://doi.org/10.1002/macp.201800539\">https://doi.org/10.1002/macp.201800539</a>"},"status":"public","_id":"30933","publisher":"Wiley","user_id":"94","volume":220,"publication":"Macromolecular Chemistry and Physics","issue":"5","date_created":"2022-04-21T09:09:59Z","keyword":["Materials Chemistry","Organic Chemistry","Polymers and Plastics","Physical and Theoretical Chemistry","Condensed Matter Physics"],"type":"journal_article","department":[{"_id":"311"}],"title":"Preparation of Light-Responsive Aliphatic Polycarbonate via Versatile Polycondensation for Controlled Degradation","year":"2019","publication_identifier":{"issn":["1022-1352"]},"author":[{"full_name":"Sun, Jingjiang","last_name":"Sun","first_name":"Jingjiang"},{"full_name":"Anderski, Juliane","first_name":"Juliane","last_name":"Anderski"},{"last_name":"Picker","first_name":"Marie-Theres","full_name":"Picker, Marie-Theres"},{"full_name":"Langer, Klaus","last_name":"Langer","first_name":"Klaus"},{"id":"287","last_name":"Kuckling","first_name":"Dirk","full_name":"Kuckling, Dirk"}],"publication_status":"published","date_updated":"2022-04-21T09:11:32Z","intvolume":"       220","article_number":"1800539","language":[{"iso":"eng"}],"doi":"10.1002/macp.201800539"},{"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."}],"issue":"16","publication":"ACS Applied Materials & Interfaces","department":[{"_id":"304"}],"type":"journal_article","date_created":"2019-09-16T10:18:18Z","intvolume":"        11","article_type":"original","date_updated":"2022-07-21T09:45:19Z","publication_status":"published","author":[{"first_name":"Manjusha","last_name":" Chugh","full_name":" Chugh, Manjusha"},{"last_name":"Kühne","first_name":" Thomas D.","full_name":"Kühne,  Thomas D."},{"id":"71051","full_name":"Mirhosseini, Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"}],"year":"2019","title":"Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries","doi":"10.1021/acsami.9b02158","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"short":"M.  Chugh,  Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials &#38; Interfaces 11 (2019) 14821−14829.","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>.","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>","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>","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>."},"status":"public","volume":11,"user_id":"71051","publisher":"American Chemical Society","_id":"13230","page":"14821−14829"},{"intvolume":"        40","publication_status":"published","date_updated":"2022-07-28T09:46:02Z","publication_identifier":{"issn":["1022-1336","1521-3927"]},"author":[{"full_name":"Sun, Jingjiang","first_name":"Jingjiang","last_name":"Sun"},{"last_name":"Rust","first_name":"Tarik","full_name":"Rust, Tarik"},{"full_name":"Kuckling, Dirk","first_name":"Dirk","last_name":"Kuckling","id":"287"}],"year":"2019","title":"Light‐Responsive Serinol‐Based Polyurethane Nanocarrier for Controlled Drug Release","doi":"10.1002/marc.201900348","language":[{"iso":"eng"}],"article_number":"1900348","issue":"22","publication":"Macromolecular Rapid Communications","department":[{"_id":"311"}],"keyword":["Materials Chemistry","Polymers and Plastics","Organic Chemistry"],"type":"journal_article","date_created":"2022-04-21T08:47:34Z","status":"public","volume":40,"user_id":"94","_id":"30926","publisher":"Wiley","citation":{"ieee":"J. Sun, T. Rust, and D. Kuckling, “Light‐Responsive Serinol‐Based Polyurethane Nanocarrier for Controlled Drug Release,” <i>Macromolecular Rapid Communications</i>, vol. 40, no. 22, Art. no. 1900348, 2019, doi: <a href=\"https://doi.org/10.1002/marc.201900348\">10.1002/marc.201900348</a>.","apa":"Sun, J., Rust, T., &#38; Kuckling, D. (2019). Light‐Responsive Serinol‐Based Polyurethane Nanocarrier for Controlled Drug Release. <i>Macromolecular Rapid Communications</i>, <i>40</i>(22), Article 1900348. <a href=\"https://doi.org/10.1002/marc.201900348\">https://doi.org/10.1002/marc.201900348</a>","short":"J. Sun, T. Rust, D. Kuckling, Macromolecular Rapid Communications 40 (2019).","chicago":"Sun, Jingjiang, Tarik Rust, and Dirk Kuckling. “Light‐Responsive Serinol‐Based Polyurethane Nanocarrier for Controlled Drug Release.” <i>Macromolecular Rapid Communications</i> 40, no. 22 (2019). <a href=\"https://doi.org/10.1002/marc.201900348\">https://doi.org/10.1002/marc.201900348</a>.","mla":"Sun, Jingjiang, et al. “Light‐Responsive Serinol‐Based Polyurethane Nanocarrier for Controlled Drug Release.” <i>Macromolecular Rapid Communications</i>, vol. 40, no. 22, 1900348, Wiley, 2019, doi:<a href=\"https://doi.org/10.1002/marc.201900348\">10.1002/marc.201900348</a>.","bibtex":"@article{Sun_Rust_Kuckling_2019, title={Light‐Responsive Serinol‐Based Polyurethane Nanocarrier for Controlled Drug Release}, volume={40}, DOI={<a href=\"https://doi.org/10.1002/marc.201900348\">10.1002/marc.201900348</a>}, number={221900348}, journal={Macromolecular Rapid Communications}, publisher={Wiley}, author={Sun, Jingjiang and Rust, Tarik and Kuckling, Dirk}, year={2019} }","ama":"Sun J, Rust T, Kuckling D. Light‐Responsive Serinol‐Based Polyurethane Nanocarrier for Controlled Drug Release. <i>Macromolecular Rapid Communications</i>. 2019;40(22). doi:<a href=\"https://doi.org/10.1002/marc.201900348\">10.1002/marc.201900348</a>"}},{"publication":"Polymer Chemistry","abstract":[{"lang":"eng","text":"<p>The preparation, characterization and degradation properties of novel light-degradable bromocoumarin functionalized polycarbonates were investigated in the present work.</p>"}],"date_created":"2021-09-07T10:33:01Z","department":[{"_id":"311"}],"type":"journal_article","publication_identifier":{"issn":["1759-9954","1759-9962"]},"author":[{"full_name":"Müller, Ann-Kathrin","last_name":"Müller","first_name":"Ann-Kathrin"},{"last_name":"Jung","first_name":"Dimitri","full_name":"Jung, Dimitri"},{"first_name":"Jingjiang","last_name":"Sun","full_name":"Sun, Jingjiang"},{"full_name":"Kuckling, Dirk","first_name":"Dirk","last_name":"Kuckling","id":"287"}],"title":"Synthesis and characterization of light-degradable bromocoumarin functionalized polycarbonates","year":"2019","intvolume":"        11","publication_status":"published","date_updated":"2022-07-28T09:47:49Z","language":[{"iso":"eng"}],"doi":"10.1039/c9py01405e","citation":{"ama":"Müller A-K, Jung D, Sun J, Kuckling D. Synthesis and characterization of light-degradable bromocoumarin functionalized polycarbonates. <i>Polymer Chemistry</i>. 2019;11:721-733. doi:<a href=\"https://doi.org/10.1039/c9py01405e\">10.1039/c9py01405e</a>","bibtex":"@article{Müller_Jung_Sun_Kuckling_2019, title={Synthesis and characterization of light-degradable bromocoumarin functionalized polycarbonates}, volume={11}, DOI={<a href=\"https://doi.org/10.1039/c9py01405e\">10.1039/c9py01405e</a>}, journal={Polymer Chemistry}, publisher={RSC}, author={Müller, Ann-Kathrin and Jung, Dimitri and Sun, Jingjiang and Kuckling, Dirk}, year={2019}, pages={721–733} }","mla":"Müller, Ann-Kathrin, et al. “Synthesis and Characterization of Light-Degradable Bromocoumarin Functionalized Polycarbonates.” <i>Polymer Chemistry</i>, vol. 11, RSC, 2019, pp. 721–33, doi:<a href=\"https://doi.org/10.1039/c9py01405e\">10.1039/c9py01405e</a>.","short":"A.-K. Müller, D. Jung, J. Sun, D. Kuckling, Polymer Chemistry 11 (2019) 721–733.","chicago":"Müller, Ann-Kathrin, Dimitri Jung, Jingjiang Sun, and Dirk Kuckling. “Synthesis and Characterization of Light-Degradable Bromocoumarin Functionalized Polycarbonates.” <i>Polymer Chemistry</i> 11 (2019): 721–33. <a href=\"https://doi.org/10.1039/c9py01405e\">https://doi.org/10.1039/c9py01405e</a>.","apa":"Müller, A.-K., Jung, D., Sun, J., &#38; Kuckling, D. (2019). Synthesis and characterization of light-degradable bromocoumarin functionalized polycarbonates. <i>Polymer Chemistry</i>, <i>11</i>, 721–733. <a href=\"https://doi.org/10.1039/c9py01405e\">https://doi.org/10.1039/c9py01405e</a>","ieee":"A.-K. Müller, D. Jung, J. Sun, and D. Kuckling, “Synthesis and characterization of light-degradable bromocoumarin functionalized polycarbonates,” <i>Polymer Chemistry</i>, vol. 11, pp. 721–733, 2019, doi: <a href=\"https://doi.org/10.1039/c9py01405e\">10.1039/c9py01405e</a>."},"status":"public","publisher":"RSC","_id":"23859","page":"721-733","volume":11,"user_id":"94"},{"author":[{"last_name":"Tang","first_name":"Ming-xue","full_name":"Tang, Ming-xue"},{"id":"466","full_name":"Schmidt, Claudia","first_name":"Claudia","orcid":"0000-0003-3179-9997","last_name":"Schmidt"}],"title":"Estimation of Nematic Order Parameters via Haller Analysis of 1H NMR Spectra of Liquid Crystals ","year":"2019","intvolume":"        36","article_type":"original","date_updated":"2023-01-07T10:31:24Z","language":[{"iso":"eng"}],"doi":"10.11938/cjmr20182685 ","publication":"Chinese Journal of Magnetic Resonance","related_material":{"link":[{"url":"http://121.43.60.238/bpxzz/EN/10.11938/cjmr20182685","relation":"research_paper"}]},"abstract":[{"text":"The Haller relationship was applied to estimate the nematic order parameter S from 1H NMR spectra of fully protonated liquid crystals aligned in the magnetic field. The NMR line shapes were approximated as doublets of very broad peaks. Both the temperature-dependent doublet Splitting and the full width at half maximum of the whole spectra were used for Haller extrapolation. The order parameters obtained with the proposed approach for 4-cyano-4'-pentylbiphenyl (5CB) and the nematic mixture E7 were found to be in good agreement with previously reports.","lang":"eng"}],"date_created":"2023-01-06T17:29:26Z","department":[{"_id":"2"},{"_id":"315"}],"keyword":["nematic liquid crystal","order parameter","Haller analysis","1H NMR"],"type":"journal_article","status":"public","_id":"35398","page":"138-147","volume":36,"user_id":"466","citation":{"chicago":"Tang, Ming-xue, and Claudia Schmidt. “Estimation of Nematic Order Parameters via Haller Analysis of 1H NMR Spectra of Liquid Crystals .” <i>Chinese Journal of Magnetic Resonance</i> 36 (2019): 138–47. <a href=\"https://doi.org/10.11938/cjmr20182685 \">https://doi.org/10.11938/cjmr20182685 </a>.","short":"M. Tang, C. Schmidt, Chinese Journal of Magnetic Resonance 36 (2019) 138–147.","ieee":"M. Tang and C. Schmidt, “Estimation of Nematic Order Parameters via Haller Analysis of 1H NMR Spectra of Liquid Crystals ,” <i>Chinese Journal of Magnetic Resonance</i>, vol. 36, pp. 138–147, 2019, doi: <a href=\"https://doi.org/10.11938/cjmr20182685 \">10.11938/cjmr20182685 </a>.","apa":"Tang, M., &#38; Schmidt, C. (2019). Estimation of Nematic Order Parameters via Haller Analysis of 1H NMR Spectra of Liquid Crystals . <i>Chinese Journal of Magnetic Resonance</i>, <i>36</i>, 138–147. <a href=\"https://doi.org/10.11938/cjmr20182685 \">https://doi.org/10.11938/cjmr20182685 </a>","bibtex":"@article{Tang_Schmidt_2019, title={Estimation of Nematic Order Parameters via Haller Analysis of 1H NMR Spectra of Liquid Crystals }, volume={36}, DOI={<a href=\"https://doi.org/10.11938/cjmr20182685 \">10.11938/cjmr20182685 </a>}, journal={Chinese Journal of Magnetic Resonance}, author={Tang, Ming-xue and Schmidt, Claudia}, year={2019}, pages={138–147} }","ama":"Tang M, Schmidt C. Estimation of Nematic Order Parameters via Haller Analysis of 1H NMR Spectra of Liquid Crystals . <i>Chinese Journal of Magnetic Resonance</i>. 2019;36:138-147. doi:<a href=\"https://doi.org/10.11938/cjmr20182685 \">10.11938/cjmr20182685 </a>","mla":"Tang, Ming-xue, and Claudia Schmidt. “Estimation of Nematic Order Parameters via Haller Analysis of 1H NMR Spectra of Liquid Crystals .” <i>Chinese Journal of Magnetic Resonance</i>, vol. 36, 2019, pp. 138–47, doi:<a href=\"https://doi.org/10.11938/cjmr20182685 \">10.11938/cjmr20182685 </a>."},"quality_controlled":"1"},{"language":[{"iso":"eng"}],"_id":"13870","page":"1384-1389","doi":"10.1021/acs.jpcb.8b10039","user_id":"254","publication_identifier":{"issn":["1520-6106","1520-5207"]},"author":[{"full_name":"Atorf, Bernhard","first_name":"Bernhard","last_name":"Atorf"},{"last_name":"Auf der Landwehr","first_name":"Chris Holm","full_name":"Auf der Landwehr, Chris Holm"},{"full_name":"Rennerich, Roman","first_name":"Roman","last_name":"Rennerich"},{"first_name":"Heinz-Siegfried","last_name":"Kitzerow","full_name":"Kitzerow, Heinz-Siegfried","id":"254"}],"year":"2019","status":"public","title":"Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators","date_updated":"2023-01-10T14:12:09Z","publication_status":"published","date_created":"2019-10-15T21:31:18Z","department":[{"_id":"313"},{"_id":"230"}],"type":"journal_article","citation":{"apa":"Atorf, B., Auf der Landwehr, C. H., Rennerich, R., &#38; Kitzerow, H.-S. (2019). Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators. <i>The Journal of Physical Chemistry B</i>, 1384–1389. <a href=\"https://doi.org/10.1021/acs.jpcb.8b10039\">https://doi.org/10.1021/acs.jpcb.8b10039</a>","ieee":"B. Atorf, C. H. Auf der Landwehr, R. Rennerich, and H.-S. Kitzerow, “Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators,” <i>The Journal of Physical Chemistry B</i>, pp. 1384–1389, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jpcb.8b10039\">10.1021/acs.jpcb.8b10039</a>.","chicago":"Atorf, Bernhard, Chris Holm Auf der Landwehr, Roman Rennerich, and Heinz-Siegfried Kitzerow. “Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators.” <i>The Journal of Physical Chemistry B</i>, 2019, 1384–89. <a href=\"https://doi.org/10.1021/acs.jpcb.8b10039\">https://doi.org/10.1021/acs.jpcb.8b10039</a>.","short":"B. Atorf, C.H. Auf der Landwehr, R. Rennerich, H.-S. Kitzerow, The Journal of Physical Chemistry B (2019) 1384–1389.","mla":"Atorf, Bernhard, et al. “Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators.” <i>The Journal of Physical Chemistry B</i>, 2019, pp. 1384–89, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.8b10039\">10.1021/acs.jpcb.8b10039</a>.","ama":"Atorf B, Auf der Landwehr CH, Rennerich R, Kitzerow H-S. Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators. <i>The Journal of Physical Chemistry B</i>. Published online 2019:1384-1389. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.8b10039\">10.1021/acs.jpcb.8b10039</a>","bibtex":"@article{Atorf_Auf der Landwehr_Rennerich_Kitzerow_2019, title={Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcb.8b10039\">10.1021/acs.jpcb.8b10039</a>}, journal={The Journal of Physical Chemistry B}, author={Atorf, Bernhard and Auf der Landwehr, Chris Holm and Rennerich, Roman and Kitzerow, Heinz-Siegfried}, year={2019}, pages={1384–1389} }"},"publication":"The Journal of Physical Chemistry B"},{"citation":{"bibtex":"@article{Gregori_Schwarzhuber_Pöllath_Zweck_Fritsch_Schoch_Bauer_Jacobi von Wangelin_2019, title={Stereoselective Alkyne Hydrogenation by using a Simple Iron Catalyst}, volume={12}, DOI={<a href=\"https://doi.org/10.1002/cssc.201900926\">10.1002/cssc.201900926</a>}, number={16}, journal={ChemSusChem}, publisher={Wiley}, author={Gregori, Bernhard J. and Schwarzhuber, Felix and Pöllath, Simon and Zweck, Josef and Fritsch, Lorena and Schoch, Roland and Bauer, Matthias and Jacobi von Wangelin, Axel}, year={2019}, pages={3864–3870} }","ama":"Gregori BJ, Schwarzhuber F, Pöllath S, et al. Stereoselective Alkyne Hydrogenation by using a Simple Iron Catalyst. <i>ChemSusChem</i>. 2019;12(16):3864-3870. doi:<a href=\"https://doi.org/10.1002/cssc.201900926\">10.1002/cssc.201900926</a>","mla":"Gregori, Bernhard J., et al. “Stereoselective Alkyne Hydrogenation by Using a Simple Iron Catalyst.” <i>ChemSusChem</i>, vol. 12, no. 16, Wiley, 2019, pp. 3864–70, doi:<a href=\"https://doi.org/10.1002/cssc.201900926\">10.1002/cssc.201900926</a>.","chicago":"Gregori, Bernhard J., Felix Schwarzhuber, Simon Pöllath, Josef Zweck, Lorena Fritsch, Roland Schoch, Matthias Bauer, and Axel Jacobi von Wangelin. “Stereoselective Alkyne Hydrogenation by Using a Simple Iron Catalyst.” <i>ChemSusChem</i> 12, no. 16 (2019): 3864–70. <a href=\"https://doi.org/10.1002/cssc.201900926\">https://doi.org/10.1002/cssc.201900926</a>.","short":"B.J. Gregori, F. Schwarzhuber, S. Pöllath, J. Zweck, L. Fritsch, R. Schoch, M. Bauer, A. Jacobi von Wangelin, ChemSusChem 12 (2019) 3864–3870.","ieee":"B. J. Gregori <i>et al.</i>, “Stereoselective Alkyne Hydrogenation by using a Simple Iron Catalyst,” <i>ChemSusChem</i>, vol. 12, no. 16, pp. 3864–3870, 2019, doi: <a href=\"https://doi.org/10.1002/cssc.201900926\">10.1002/cssc.201900926</a>.","apa":"Gregori, B. J., Schwarzhuber, F., Pöllath, S., Zweck, J., Fritsch, L., Schoch, R., Bauer, M., &#38; Jacobi von Wangelin, A. (2019). Stereoselective Alkyne Hydrogenation by using a Simple Iron Catalyst. <i>ChemSusChem</i>, <i>12</i>(16), 3864–3870. <a href=\"https://doi.org/10.1002/cssc.201900926\">https://doi.org/10.1002/cssc.201900926</a>"},"volume":12,"user_id":"44418","_id":"41032","publisher":"Wiley","page":"3864-3870","status":"public","department":[{"_id":"35"},{"_id":"306"}],"keyword":["General Energy","General Materials Science","General Chemical Engineering","Environmental Chemistry"],"type":"journal_article","date_created":"2023-01-30T17:56:44Z","issue":"16","publication":"ChemSusChem","doi":"10.1002/cssc.201900926","language":[{"iso":"eng"}],"intvolume":"        12","publication_status":"published","date_updated":"2023-12-13T15:12:41Z","publication_identifier":{"issn":["1864-5631","1864-564X"]},"author":[{"full_name":"Gregori, Bernhard J.","first_name":"Bernhard J.","last_name":"Gregori"},{"last_name":"Schwarzhuber","first_name":"Felix","full_name":"Schwarzhuber, Felix"},{"first_name":"Simon","last_name":"Pöllath","full_name":"Pöllath, Simon"},{"full_name":"Zweck, Josef","first_name":"Josef","last_name":"Zweck"},{"id":"44418","full_name":"Fritsch, Lorena","first_name":"Lorena","last_name":"Fritsch"},{"full_name":"Schoch, Roland","orcid":"0000-0003-2061-7289","first_name":"Roland","last_name":"Schoch","id":"48467"},{"id":"47241","orcid":"0000-0002-9294-6076","last_name":"Bauer","first_name":"Matthias","full_name":"Bauer, Matthias"},{"first_name":"Axel","last_name":"Jacobi von Wangelin","full_name":"Jacobi von Wangelin, Axel"}],"year":"2019","title":"Stereoselective Alkyne Hydrogenation by using a Simple Iron Catalyst"}]