[{"title":"Revealing Structure Reactivity Relationships in Heterogenized Dirhodium Catalysts by Solid-State NMR Techniques","doi":"10.1021/acs.jpcc.7b06807","date_updated":"2026-02-17T16:15:18Z","publisher":"American Chemical Society","volume":121,"date_created":"2026-02-07T15:59:06Z","author":[{"first_name":"Jiquan","last_name":"Liu","full_name":"Liu, Jiquan"},{"last_name":"Groszewicz","full_name":"Groszewicz, Pedro B.","first_name":"Pedro B."},{"first_name":"Qingbo","full_name":"Wen, Qingbo","last_name":"Wen"},{"first_name":"Aany Sofia Lilly","last_name":"Thankamony","full_name":"Thankamony, Aany Sofia Lilly"},{"full_name":"Zhang, Bin","last_name":"Zhang","first_name":"Bin"},{"full_name":"Kunz, Ulrike","last_name":"Kunz","first_name":"Ulrike"},{"first_name":"Grit","last_name":"Sauer","full_name":"Sauer, Grit"},{"last_name":"Xu","full_name":"Xu, Yeping","first_name":"Yeping"},{"first_name":"Torsten","last_name":"Gutmann","full_name":"Gutmann, Torsten","id":"118165"},{"full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky","first_name":"Gerd"}],"year":"2017","intvolume":"       121","page":"17409–17416","citation":{"ama":"Liu J, Groszewicz PB, Wen Q, et al. Revealing Structure Reactivity Relationships in Heterogenized Dirhodium Catalysts by Solid-State NMR Techniques. <i>Journal of Physical Chemistry C</i>. 2017;121(32):17409–17416. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b06807\">10.1021/acs.jpcc.7b06807</a>","chicago":"Liu, Jiquan, Pedro B. Groszewicz, Qingbo Wen, Aany Sofia Lilly Thankamony, Bin Zhang, Ulrike Kunz, Grit Sauer, Yeping Xu, Torsten Gutmann, and Gerd Buntkowsky. “Revealing Structure Reactivity Relationships in Heterogenized Dirhodium Catalysts by Solid-State NMR Techniques.” <i>Journal of Physical Chemistry C</i> 121, no. 32 (2017): 17409–17416. <a href=\"https://doi.org/10.1021/acs.jpcc.7b06807\">https://doi.org/10.1021/acs.jpcc.7b06807</a>.","ieee":"J. Liu <i>et al.</i>, “Revealing Structure Reactivity Relationships in Heterogenized Dirhodium Catalysts by Solid-State NMR Techniques,” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 32, pp. 17409–17416, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.7b06807\">10.1021/acs.jpcc.7b06807</a>.","apa":"Liu, J., Groszewicz, P. B., Wen, Q., Thankamony, A. S. L., Zhang, B., Kunz, U., Sauer, G., Xu, Y., Gutmann, T., &#38; Buntkowsky, G. (2017). Revealing Structure Reactivity Relationships in Heterogenized Dirhodium Catalysts by Solid-State NMR Techniques. <i>Journal of Physical Chemistry C</i>, <i>121</i>(32), 17409–17416. <a href=\"https://doi.org/10.1021/acs.jpcc.7b06807\">https://doi.org/10.1021/acs.jpcc.7b06807</a>","short":"J. Liu, P.B. Groszewicz, Q. Wen, A.S.L. Thankamony, B. Zhang, U. Kunz, G. Sauer, Y. Xu, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 121 (2017) 17409–17416.","bibtex":"@article{Liu_Groszewicz_Wen_Thankamony_Zhang_Kunz_Sauer_Xu_Gutmann_Buntkowsky_2017, title={Revealing Structure Reactivity Relationships in Heterogenized Dirhodium Catalysts by Solid-State NMR Techniques}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.7b06807\">10.1021/acs.jpcc.7b06807</a>}, number={32}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Liu, Jiquan and Groszewicz, Pedro B. and Wen, Qingbo and Thankamony, Aany Sofia Lilly and Zhang, Bin and Kunz, Ulrike and Sauer, Grit and Xu, Yeping and Gutmann, Torsten and Buntkowsky, Gerd}, year={2017}, pages={17409–17416} }","mla":"Liu, Jiquan, et al. “Revealing Structure Reactivity Relationships in Heterogenized Dirhodium Catalysts by Solid-State NMR Techniques.” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 32, American Chemical Society, 2017, pp. 17409–17416, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b06807\">10.1021/acs.jpcc.7b06807</a>."},"publication_identifier":{"issn":["1932-7447"]},"issue":"32","extern":"1","language":[{"iso":"eng"}],"_id":"64012","user_id":"100715","status":"public","publication":"Journal of Physical Chemistry C","type":"journal_article"},{"issue":"4","publication_identifier":{"issn":["1932-7447"]},"page":"2418–2427","intvolume":"       121","citation":{"apa":"Hoffmann, M. M., Bothe, S., Gutmann, T., Hartmann, F.-F., Reggelin, M., &#38; Buntkowsky, G. (2017). Directly vs Indirectly Enhanced 13C in Dynamic Nuclear Polarization Magic Angle Spinning NMR Experiments of Nonionic Surfactant Systems. <i>Journal of Physical Chemistry C</i>, <i>121</i>(4), 2418–2427. <a href=\"https://doi.org/10.1021/acs.jpcc.6b13087\">https://doi.org/10.1021/acs.jpcc.6b13087</a>","short":"M.M. Hoffmann, S. Bothe, T. Gutmann, F.-F. Hartmann, M. Reggelin, G. Buntkowsky, Journal of Physical Chemistry C 121 (2017) 2418–2427.","bibtex":"@article{Hoffmann_Bothe_Gutmann_Hartmann_Reggelin_Buntkowsky_2017, title={Directly vs Indirectly Enhanced 13C in Dynamic Nuclear Polarization Magic Angle Spinning NMR Experiments of Nonionic Surfactant Systems}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b13087\">10.1021/acs.jpcc.6b13087</a>}, number={4}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Hoffmann, Markus M. and Bothe, Sarah and Gutmann, Torsten and Hartmann, Frank-Frederik and Reggelin, Michael and Buntkowsky, Gerd}, year={2017}, pages={2418–2427} }","mla":"Hoffmann, Markus M., et al. “Directly vs Indirectly Enhanced 13C in Dynamic Nuclear Polarization Magic Angle Spinning NMR Experiments of Nonionic Surfactant Systems.” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 4, American Chemical Society, 2017, pp. 2418–2427, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b13087\">10.1021/acs.jpcc.6b13087</a>.","ama":"Hoffmann MM, Bothe S, Gutmann T, Hartmann F-F, Reggelin M, Buntkowsky G. Directly vs Indirectly Enhanced 13C in Dynamic Nuclear Polarization Magic Angle Spinning NMR Experiments of Nonionic Surfactant Systems. <i>Journal of Physical Chemistry C</i>. 2017;121(4):2418–2427. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b13087\">10.1021/acs.jpcc.6b13087</a>","ieee":"M. M. Hoffmann, S. Bothe, T. Gutmann, F.-F. Hartmann, M. Reggelin, and G. Buntkowsky, “Directly vs Indirectly Enhanced 13C in Dynamic Nuclear Polarization Magic Angle Spinning NMR Experiments of Nonionic Surfactant Systems,” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 4, pp. 2418–2427, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b13087\">10.1021/acs.jpcc.6b13087</a>.","chicago":"Hoffmann, Markus M., Sarah Bothe, Torsten Gutmann, Frank-Frederik Hartmann, Michael Reggelin, and Gerd Buntkowsky. “Directly vs Indirectly Enhanced 13C in Dynamic Nuclear Polarization Magic Angle Spinning NMR Experiments of Nonionic Surfactant Systems.” <i>Journal of Physical Chemistry C</i> 121, no. 4 (2017): 2418–2427. <a href=\"https://doi.org/10.1021/acs.jpcc.6b13087\">https://doi.org/10.1021/acs.jpcc.6b13087</a>."},"year":"2017","volume":121,"author":[{"last_name":"Hoffmann","full_name":"Hoffmann, Markus M.","first_name":"Markus M."},{"first_name":"Sarah","last_name":"Bothe","full_name":"Bothe, Sarah"},{"first_name":"Torsten","last_name":"Gutmann","id":"118165","full_name":"Gutmann, Torsten"},{"first_name":"Frank-Frederik","last_name":"Hartmann","full_name":"Hartmann, Frank-Frederik"},{"first_name":"Michael","full_name":"Reggelin, Michael","last_name":"Reggelin"},{"first_name":"Gerd","full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky"}],"date_created":"2026-02-07T15:43:37Z","publisher":"American Chemical Society","date_updated":"2026-02-17T16:17:02Z","doi":"10.1021/acs.jpcc.6b13087","title":"Directly vs Indirectly Enhanced 13C in Dynamic Nuclear Polarization Magic Angle Spinning NMR Experiments of Nonionic Surfactant Systems","publication":"Journal of Physical Chemistry C","type":"journal_article","status":"public","user_id":"100715","_id":"63979","extern":"1","language":[{"iso":"eng"}]},{"type":"journal_article","publication":"Journal of Physical Chemistry C","status":"public","user_id":"100715","_id":"63977","language":[{"iso":"eng"}],"extern":"1","issue":"41","publication_identifier":{"issn":["1932-7447"]},"citation":{"chicago":"Hoffmann, Markus M., Sarah Bothe, Torsten Gutmann, and Gerd Buntkowsky. “Unusual Local Molecular Motions in the Solid State Detected by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy.” <i>Journal of Physical Chemistry C</i> 121, no. 41 (2017): 22948–22957. <a href=\"https://doi.org/10.1021/acs.jpcc.7b07965\">https://doi.org/10.1021/acs.jpcc.7b07965</a>.","ieee":"M. M. Hoffmann, S. Bothe, T. Gutmann, and G. Buntkowsky, “Unusual Local Molecular Motions in the Solid State Detected by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy,” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 41, pp. 22948–22957, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.7b07965\">10.1021/acs.jpcc.7b07965</a>.","ama":"Hoffmann MM, Bothe S, Gutmann T, Buntkowsky G. Unusual Local Molecular Motions in the Solid State Detected by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy. <i>Journal of Physical Chemistry C</i>. 2017;121(41):22948–22957. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b07965\">10.1021/acs.jpcc.7b07965</a>","short":"M.M. Hoffmann, S. Bothe, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 121 (2017) 22948–22957.","bibtex":"@article{Hoffmann_Bothe_Gutmann_Buntkowsky_2017, title={Unusual Local Molecular Motions in the Solid State Detected by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.7b07965\">10.1021/acs.jpcc.7b07965</a>}, number={41}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Hoffmann, Markus M. and Bothe, Sarah and Gutmann, Torsten and Buntkowsky, Gerd}, year={2017}, pages={22948–22957} }","mla":"Hoffmann, Markus M., et al. “Unusual Local Molecular Motions in the Solid State Detected by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy.” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 41, American Chemical Society, 2017, pp. 22948–22957, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b07965\">10.1021/acs.jpcc.7b07965</a>.","apa":"Hoffmann, M. M., Bothe, S., Gutmann, T., &#38; Buntkowsky, G. (2017). Unusual Local Molecular Motions in the Solid State Detected by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy. <i>Journal of Physical Chemistry C</i>, <i>121</i>(41), 22948–22957. <a href=\"https://doi.org/10.1021/acs.jpcc.7b07965\">https://doi.org/10.1021/acs.jpcc.7b07965</a>"},"intvolume":"       121","page":"22948–22957","year":"2017","date_created":"2026-02-07T15:42:53Z","author":[{"last_name":"Hoffmann","full_name":"Hoffmann, Markus M.","first_name":"Markus M."},{"first_name":"Sarah","full_name":"Bothe, Sarah","last_name":"Bothe"},{"first_name":"Torsten","last_name":"Gutmann","id":"118165","full_name":"Gutmann, Torsten"},{"first_name":"Gerd","full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky"}],"volume":121,"publisher":"American Chemical Society","date_updated":"2026-02-17T16:17:13Z","doi":"10.1021/acs.jpcc.7b07965","title":"Unusual Local Molecular Motions in the Solid State Detected by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy"},{"publication_identifier":{"issn":["1932-7447"]},"issue":"7","year":"2017","page":"3896–3903","intvolume":"       121","citation":{"ieee":"T. Gutmann <i>et al.</i>, “Dynamic Nuclear Polarization Signal Amplification as a Sensitive Probe for Specific Functionalization of Complex Paper Substrates,” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 7, pp. 3896–3903, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b11751\">10.1021/acs.jpcc.6b11751</a>.","chicago":"Gutmann, Torsten, Bharti Kumari, Li Zhao, Hergen Breitzke, Sebastian Schöttner, Christian Rüttiger, and Markus Gallei. “Dynamic Nuclear Polarization Signal Amplification as a Sensitive Probe for Specific Functionalization of Complex Paper Substrates.” <i>Journal of Physical Chemistry C</i> 121, no. 7 (2017): 3896–3903. <a href=\"https://doi.org/10.1021/acs.jpcc.6b11751\">https://doi.org/10.1021/acs.jpcc.6b11751</a>.","ama":"Gutmann T, Kumari B, Zhao L, et al. Dynamic Nuclear Polarization Signal Amplification as a Sensitive Probe for Specific Functionalization of Complex Paper Substrates. <i>Journal of Physical Chemistry C</i>. 2017;121(7):3896–3903. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b11751\">10.1021/acs.jpcc.6b11751</a>","mla":"Gutmann, Torsten, et al. “Dynamic Nuclear Polarization Signal Amplification as a Sensitive Probe for Specific Functionalization of Complex Paper Substrates.” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 7, American Chemical Society, 2017, pp. 3896–3903, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b11751\">10.1021/acs.jpcc.6b11751</a>.","short":"T. Gutmann, B. Kumari, L. Zhao, H. Breitzke, S. Schöttner, C. Rüttiger, M. Gallei, Journal of Physical Chemistry C 121 (2017) 3896–3903.","bibtex":"@article{Gutmann_Kumari_Zhao_Breitzke_Schöttner_Rüttiger_Gallei_2017, title={Dynamic Nuclear Polarization Signal Amplification as a Sensitive Probe for Specific Functionalization of Complex Paper Substrates}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b11751\">10.1021/acs.jpcc.6b11751</a>}, number={7}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Gutmann, Torsten and Kumari, Bharti and Zhao, Li and Breitzke, Hergen and Schöttner, Sebastian and Rüttiger, Christian and Gallei, Markus}, year={2017}, pages={3896–3903} }","apa":"Gutmann, T., Kumari, B., Zhao, L., Breitzke, H., Schöttner, S., Rüttiger, C., &#38; Gallei, M. (2017). Dynamic Nuclear Polarization Signal Amplification as a Sensitive Probe for Specific Functionalization of Complex Paper Substrates. <i>Journal of Physical Chemistry C</i>, <i>121</i>(7), 3896–3903. <a href=\"https://doi.org/10.1021/acs.jpcc.6b11751\">https://doi.org/10.1021/acs.jpcc.6b11751</a>"},"publisher":"American Chemical Society","date_updated":"2026-02-17T16:17:51Z","volume":121,"author":[{"full_name":"Gutmann, Torsten","id":"118165","last_name":"Gutmann","first_name":"Torsten"},{"first_name":"Bharti","last_name":"Kumari","full_name":"Kumari, Bharti"},{"first_name":"Li","last_name":"Zhao","full_name":"Zhao, Li"},{"last_name":"Breitzke","full_name":"Breitzke, Hergen","first_name":"Hergen"},{"first_name":"Sebastian","last_name":"Schöttner","full_name":"Schöttner, Sebastian"},{"last_name":"Rüttiger","full_name":"Rüttiger, Christian","first_name":"Christian"},{"first_name":"Markus","last_name":"Gallei","full_name":"Gallei, Markus"}],"date_created":"2026-02-07T15:37:49Z","title":"Dynamic Nuclear Polarization Signal Amplification as a Sensitive Probe for Specific Functionalization of Complex Paper Substrates","doi":"10.1021/acs.jpcc.6b11751","publication":"Journal of Physical Chemistry C","type":"journal_article","status":"public","_id":"63962","user_id":"100715","language":[{"iso":"eng"}],"extern":"1"},{"issue":"48","publication_identifier":{"issn":["1932-7447"]},"citation":{"ama":"Bothe S, Hoffmann MM, Gutmann T, Buntkowsky G. Comparative Study of the Magnetic Field Dependent Signal Enhancement in Solid-State Dynamic Nuclear Polarization Experiments. <i>Journal of Physical Chemistry C</i>. 2017;121(48):27089–27097. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b07967\">10.1021/acs.jpcc.7b07967</a>","chicago":"Bothe, Sarah, Markus M. Hoffmann, Torsten Gutmann, and Gerd Buntkowsky. “Comparative Study of the Magnetic Field Dependent Signal Enhancement in Solid-State Dynamic Nuclear Polarization Experiments.” <i>Journal of Physical Chemistry C</i> 121, no. 48 (2017): 27089–27097. <a href=\"https://doi.org/10.1021/acs.jpcc.7b07967\">https://doi.org/10.1021/acs.jpcc.7b07967</a>.","ieee":"S. Bothe, M. M. Hoffmann, T. Gutmann, and G. Buntkowsky, “Comparative Study of the Magnetic Field Dependent Signal Enhancement in Solid-State Dynamic Nuclear Polarization Experiments,” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 48, pp. 27089–27097, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.7b07967\">10.1021/acs.jpcc.7b07967</a>.","apa":"Bothe, S., Hoffmann, M. M., Gutmann, T., &#38; Buntkowsky, G. (2017). Comparative Study of the Magnetic Field Dependent Signal Enhancement in Solid-State Dynamic Nuclear Polarization Experiments. <i>Journal of Physical Chemistry C</i>, <i>121</i>(48), 27089–27097. <a href=\"https://doi.org/10.1021/acs.jpcc.7b07967\">https://doi.org/10.1021/acs.jpcc.7b07967</a>","mla":"Bothe, Sarah, et al. “Comparative Study of the Magnetic Field Dependent Signal Enhancement in Solid-State Dynamic Nuclear Polarization Experiments.” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 48, American Chemical Society, 2017, pp. 27089–27097, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b07967\">10.1021/acs.jpcc.7b07967</a>.","short":"S. Bothe, M.M. Hoffmann, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 121 (2017) 27089–27097.","bibtex":"@article{Bothe_Hoffmann_Gutmann_Buntkowsky_2017, title={Comparative Study of the Magnetic Field Dependent Signal Enhancement in Solid-State Dynamic Nuclear Polarization Experiments}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.7b07967\">10.1021/acs.jpcc.7b07967</a>}, number={48}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Bothe, Sarah and Hoffmann, Markus M. and Gutmann, Torsten and Buntkowsky, Gerd}, year={2017}, pages={27089–27097} }"},"intvolume":"       121","page":"27089–27097","year":"2017","date_created":"2026-02-07T08:59:47Z","author":[{"first_name":"Sarah","full_name":"Bothe, Sarah","last_name":"Bothe"},{"full_name":"Hoffmann, Markus M.","last_name":"Hoffmann","first_name":"Markus M."},{"first_name":"Torsten","last_name":"Gutmann","id":"118165","full_name":"Gutmann, Torsten"},{"last_name":"Buntkowsky","full_name":"Buntkowsky, Gerd","first_name":"Gerd"}],"volume":121,"date_updated":"2026-02-17T16:19:11Z","publisher":"American Chemical Society","doi":"10.1021/acs.jpcc.7b07967","title":"Comparative Study of the Magnetic Field Dependent Signal Enhancement in Solid-State Dynamic Nuclear Polarization Experiments","type":"journal_article","publication":"Journal of Physical Chemistry C","status":"public","abstract":[{"text":"A detailed study of the magnetic field dependent signal enhancement in solid-state dynamic nuclear polarization (DNP) experiments is presented for a specific sample consisting of AMUPol dissolved in the nonionic surfactant C10E6. C10E6 displays a superposition of “direct” and “indirect channel” resonances in 13C MAS DNP NMR spectra. The shapes of the DNP enhancement profiles are essentially identical for the 1H MAS, 1H → 13C CP MAS, and 13C MAS indirect channel signals, which confirms that the same polarization transfer process from electron to proton is responsible for the obtained enhancements of these experiments. The shape of the DNP enhancement profiles of 1H and of 13C direct channel resonances reveals that the cross effect is the dominant polarization transfer mechanism for the studied sample. The magnitudes of the 13C MAS DNP enhancement profiles for 1H → 13C CP MAS, direct and indirect channel signals were found to be not uniform. For 1H → 13C CP MAS and the indirect channel signals, this observation is related to relaxation effects of the methyl group carbon. For the 13C MAS direct channel resonances, differences in magnitudes are discussed in terms of preferential structural orientation of the polar ethylene oxide headgroup of C10E6 toward the AMUPol radical.","lang":"eng"}],"user_id":"100715","_id":"63927","extern":"1","language":[{"iso":"eng"}]},{"date_updated":"2026-02-17T16:19:24Z","author":[{"last_name":"Ahrem","full_name":"Ahrem, L.","first_name":"L."},{"first_name":"G.","last_name":"Scholz","full_name":"Scholz, G."},{"first_name":"Torsten","id":"118165","full_name":"Gutmann, Torsten","last_name":"Gutmann"},{"last_name":"Calvo","full_name":"Calvo, B.","first_name":"B."},{"first_name":"G.","full_name":"Buntkowsky, G.","last_name":"Buntkowsky"},{"last_name":"Kemnitz","full_name":"Kemnitz, E.","first_name":"E."}],"date_created":"2026-02-07T08:56:18Z","volume":121,"title":"Direct Observation of Coordinatively Unsaturated Sites on the Surface of a Fluoride-Doped Alumina Catalyst","doi":"10.1021/acs.jpcc.7b02535","publication_identifier":{"issn":["1932-7447"]},"issue":"22","year":"2017","citation":{"bibtex":"@article{Ahrem_Scholz_Gutmann_Calvo_Buntkowsky_Kemnitz_2017, title={Direct Observation of Coordinatively Unsaturated Sites on the Surface of a Fluoride-Doped Alumina Catalyst}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.7b02535\">10.1021/acs.jpcc.7b02535</a>}, number={22}, journal={Journal of Physical Chemistry C}, author={Ahrem, L. and Scholz, G. and Gutmann, Torsten and Calvo, B. and Buntkowsky, G. and Kemnitz, E.}, year={2017}, pages={12206–12213} }","short":"L. Ahrem, G. Scholz, T. Gutmann, B. Calvo, G. Buntkowsky, E. Kemnitz, Journal of Physical Chemistry C 121 (2017) 12206–12213.","mla":"Ahrem, L., et al. “Direct Observation of Coordinatively Unsaturated Sites on the Surface of a Fluoride-Doped Alumina Catalyst.” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 22, 2017, pp. 12206–12213, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b02535\">10.1021/acs.jpcc.7b02535</a>.","apa":"Ahrem, L., Scholz, G., Gutmann, T., Calvo, B., Buntkowsky, G., &#38; Kemnitz, E. (2017). Direct Observation of Coordinatively Unsaturated Sites on the Surface of a Fluoride-Doped Alumina Catalyst. <i>Journal of Physical Chemistry C</i>, <i>121</i>(22), 12206–12213. <a href=\"https://doi.org/10.1021/acs.jpcc.7b02535\">https://doi.org/10.1021/acs.jpcc.7b02535</a>","ama":"Ahrem L, Scholz G, Gutmann T, Calvo B, Buntkowsky G, Kemnitz E. Direct Observation of Coordinatively Unsaturated Sites on the Surface of a Fluoride-Doped Alumina Catalyst. <i>Journal of Physical Chemistry C</i>. 2017;121(22):12206–12213. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b02535\">10.1021/acs.jpcc.7b02535</a>","chicago":"Ahrem, L., G. Scholz, Torsten Gutmann, B. Calvo, G. Buntkowsky, and E. Kemnitz. “Direct Observation of Coordinatively Unsaturated Sites on the Surface of a Fluoride-Doped Alumina Catalyst.” <i>Journal of Physical Chemistry C</i> 121, no. 22 (2017): 12206–12213. <a href=\"https://doi.org/10.1021/acs.jpcc.7b02535\">https://doi.org/10.1021/acs.jpcc.7b02535</a>.","ieee":"L. Ahrem, G. Scholz, T. Gutmann, B. Calvo, G. Buntkowsky, and E. Kemnitz, “Direct Observation of Coordinatively Unsaturated Sites on the Surface of a Fluoride-Doped Alumina Catalyst,” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 22, pp. 12206–12213, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.7b02535\">10.1021/acs.jpcc.7b02535</a>."},"page":"12206–12213","intvolume":"       121","_id":"63920","user_id":"100715","keyword":["al-27 nmr","characterization","Chemistry","cross-polarization","dynamic nuclear-polarization","eta-alumina","gamma-alumina","hydroxy fluorides","ions","Materials Science","pentacoordinated al3+","Science & Technology - Other Topics","solid-state nmr","spectroscopic","structural insights"],"language":[{"iso":"eng"}],"extern":"1","type":"journal_article","publication":"Journal of Physical Chemistry C","abstract":[{"text":"Coordinatively unsaturated sites (CUS) present a key feature of alumina based catalysts as they are believed to act as Lewis-acid sites in heterogeneously catalyzed reactions. In the present study, the direct observation of active species on a fluoride-doped aluminum oxide catalyst is demonstrated. This new fluoride-doped aluminum oxide exhibits strong Lewis-acid sites and superior catalytic activity as compared to gamma-Al2O3. To emphasize the labile state of Lewis-acid sites, two distinctive states of the catalysts surface are addressed using H-1-Al-27 cross polarization (CP) MAS NMR. On the one hand, the highly dehydrated and active state after calcination at 700 degrees C and on the other hand the rehydrated and catalytically inactive surface (produced by contact to air) are probed. These experiments revealed the presence of significant amounts of coordinatively unsaturated sites in the form of 4-and 5-fold coordinated Al-sites on the highly dehydrated surface. In contrast to this, the rehydrated sample exhibited a severely restructured surface caused by the chemisorption of H2O which is ’constituted in a manner that was proposed in earlier models for gamma-Al2O3 surfaces.","lang":"eng"}],"status":"public"},{"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"citation":{"bibtex":"@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.}, year={2017}, pages={2192–2200} }","mla":"Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i>, vol. 121, 2017, pp. 2192–200, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>.","short":"H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.","apa":"Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth, J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls, E., &#38; Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>, <i>121</i>, 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>","ama":"Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>. 2017;121:2192-2200. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>","chicago":"Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i> 121 (2017): 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>.","ieee":"H. Aldahhak <i>et al.</i>, “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” <i>The Journal of Physical Chemistry C</i>, vol. 121, pp. 2192–2200, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>."},"intvolume":"       121","page":"2192-2200","year":"2017","author":[{"first_name":"Hazem","id":"26687","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"first_name":"M.","last_name":"Paszkiewicz","full_name":"Paszkiewicz, M."},{"full_name":"Allegretti, F.","last_name":"Allegretti","first_name":"F."},{"last_name":"Duncan","full_name":"Duncan, D. A.","first_name":"D. A."},{"full_name":"Tebi, S.","last_name":"Tebi","first_name":"S."},{"full_name":"Deimel, P. S.","last_name":"Deimel","first_name":"P. S."},{"full_name":"Casado Aguilar, P.","last_name":"Casado Aguilar","first_name":"P."},{"last_name":"Zhang","full_name":"Zhang, Y.-Q.","first_name":"Y.-Q."},{"first_name":"A. C.","last_name":"Papageorgiou","full_name":"Papageorgiou, A. C."},{"full_name":"Koch, R.","last_name":"Koch","first_name":"R."},{"first_name":"J. V.","full_name":"Barth, J. V.","last_name":"Barth"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Müllegger","full_name":"Müllegger, S.","first_name":"S."},{"last_name":"Schöfberger","full_name":"Schöfberger, W.","first_name":"W."},{"first_name":"F.","last_name":"Klappenberger","full_name":"Klappenberger, F."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"}],"date_created":"2019-09-20T12:14:02Z","volume":121,"date_updated":"2025-12-05T10:09:30Z","doi":"10.1021/acs.jpcc.6b09935","title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13424","funded_apc":"1","language":[{"iso":"eng"}]},{"title":"Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations","doi":"10.1021/acs.jpcc.5b11022","date_updated":"2022-01-06T06:52:32Z","author":[{"full_name":"Ghorbani, Elaheh","last_name":"Ghorbani","first_name":"Elaheh"},{"full_name":"Kiss, Janos","last_name":"Kiss","first_name":"Janos"},{"last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein"},{"first_name":"Markus","full_name":"Schmidt, Markus","last_name":"Schmidt"},{"full_name":"Windeln, Johannes","last_name":"Windeln","first_name":"Johannes"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Claudia","last_name":"Felser","full_name":"Felser, Claudia"}],"date_created":"2020-01-30T13:10:14Z","year":"2016","citation":{"mla":"Ghorbani, Elaheh, et al. “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations.” <i>The Journal of Physical Chemistry C</i>, 2016, pp. 2064–69, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">10.1021/acs.jpcc.5b11022</a>.","short":"E. Ghorbani, J. Kiss, H. Mirhosseini, M. Schmidt, J. Windeln, T. Kühne, C. Felser, The Journal of Physical Chemistry C (2016) 2064–2069.","bibtex":"@article{Ghorbani_Kiss_Mirhosseini_Schmidt_Windeln_Kühne_Felser_2016, title={Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">10.1021/acs.jpcc.5b11022</a>}, journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}, year={2016}, pages={2064–2069} }","apa":"Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kühne, T., &#38; Felser, C. (2016). Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. <i>The Journal of Physical Chemistry C</i>, 2064–2069. <a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">https://doi.org/10.1021/acs.jpcc.5b11022</a>","ama":"Ghorbani E, Kiss J, Mirhosseini H, et al. Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. <i>The Journal of Physical Chemistry C</i>. 2016:2064-2069. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">10.1021/acs.jpcc.5b11022</a>","chicago":"Ghorbani, Elaheh, Janos Kiss, Hossein Mirhosseini, Markus Schmidt, Johannes Windeln, Thomas Kühne, and Claudia Felser. “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations.” <i>The Journal of Physical Chemistry C</i>, 2016, 2064–69. <a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">https://doi.org/10.1021/acs.jpcc.5b11022</a>.","ieee":"E. Ghorbani <i>et al.</i>, “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations,” <i>The Journal of Physical Chemistry C</i>, pp. 2064–2069, 2016."},"page":"2064-2069","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"article_type":"original","language":[{"iso":"eng"}],"extern":"1","_id":"15734","user_id":"71692","status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry C"},{"intvolume":"       120","page":"19574–19585","citation":{"apa":"Zhao, L., Smolarkiewicz, I., Limbach, H. H., Breitzke, H., Pogorzelec-Glaser, K., Pankiewicz, R., Tritt-Goc, J., Gutmann, T., &#38; Buntkowsky, G. (2016). Imidazole-Doped Cellulose as Membrane for Fuel Cells: Structural and Dynamic Insights from Solid-State NMR. <i>Journal of Physical Chemistry C</i>, <i>120</i>(35), 19574–19585. <a href=\"https://doi.org/10.1021/acs.jpcc.6b07049\">https://doi.org/10.1021/acs.jpcc.6b07049</a>","mla":"Zhao, L., et al. “Imidazole-Doped Cellulose as Membrane for Fuel Cells: Structural and Dynamic Insights from Solid-State NMR.” <i>Journal of Physical Chemistry C</i>, vol. 120, no. 35, 2016, pp. 19574–19585, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b07049\">10.1021/acs.jpcc.6b07049</a>.","bibtex":"@article{Zhao_Smolarkiewicz_Limbach_Breitzke_Pogorzelec-Glaser_Pankiewicz_Tritt-Goc_Gutmann_Buntkowsky_2016, title={Imidazole-Doped Cellulose as Membrane for Fuel Cells: Structural and Dynamic Insights from Solid-State NMR}, volume={120}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b07049\">10.1021/acs.jpcc.6b07049</a>}, number={35}, journal={Journal of Physical Chemistry C}, author={Zhao, L. and Smolarkiewicz, I. and Limbach, H. H. and Breitzke, H. and Pogorzelec-Glaser, K. and Pankiewicz, R. and Tritt-Goc, J. and Gutmann, Torsten and Buntkowsky, G.}, year={2016}, pages={19574–19585} }","short":"L. Zhao, I. Smolarkiewicz, H.H. Limbach, H. Breitzke, K. Pogorzelec-Glaser, R. Pankiewicz, J. Tritt-Goc, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 120 (2016) 19574–19585.","chicago":"Zhao, L., I. Smolarkiewicz, H. H. Limbach, H. Breitzke, K. Pogorzelec-Glaser, R. Pankiewicz, J. Tritt-Goc, Torsten Gutmann, and G. Buntkowsky. “Imidazole-Doped Cellulose as Membrane for Fuel Cells: Structural and Dynamic Insights from Solid-State NMR.” <i>Journal of Physical Chemistry C</i> 120, no. 35 (2016): 19574–19585. <a href=\"https://doi.org/10.1021/acs.jpcc.6b07049\">https://doi.org/10.1021/acs.jpcc.6b07049</a>.","ieee":"L. Zhao <i>et al.</i>, “Imidazole-Doped Cellulose as Membrane for Fuel Cells: Structural and Dynamic Insights from Solid-State NMR,” <i>Journal of Physical Chemistry C</i>, vol. 120, no. 35, pp. 19574–19585, 2016, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b07049\">10.1021/acs.jpcc.6b07049</a>.","ama":"Zhao L, Smolarkiewicz I, Limbach HH, et al. Imidazole-Doped Cellulose as Membrane for Fuel Cells: Structural and Dynamic Insights from Solid-State NMR. <i>Journal of Physical Chemistry C</i>. 2016;120(35):19574–19585. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b07049\">10.1021/acs.jpcc.6b07049</a>"},"year":"2016","issue":"35","publication_identifier":{"issn":["1932-7447"]},"doi":"10.1021/acs.jpcc.6b07049","title":"Imidazole-Doped Cellulose as Membrane for Fuel Cells: Structural and Dynamic Insights from Solid-State NMR","volume":120,"author":[{"first_name":"L.","last_name":"Zhao","full_name":"Zhao, L."},{"last_name":"Smolarkiewicz","full_name":"Smolarkiewicz, I.","first_name":"I."},{"full_name":"Limbach, H. H.","last_name":"Limbach","first_name":"H. H."},{"first_name":"H.","full_name":"Breitzke, H.","last_name":"Breitzke"},{"full_name":"Pogorzelec-Glaser, K.","last_name":"Pogorzelec-Glaser","first_name":"K."},{"last_name":"Pankiewicz","full_name":"Pankiewicz, R.","first_name":"R."},{"first_name":"J.","last_name":"Tritt-Goc","full_name":"Tritt-Goc, J."},{"first_name":"Torsten","id":"118165","full_name":"Gutmann, Torsten","last_name":"Gutmann"},{"last_name":"Buntkowsky","full_name":"Buntkowsky, G.","first_name":"G."}],"date_created":"2026-02-07T16:20:10Z","date_updated":"2026-02-17T16:11:56Z","status":"public","abstract":[{"lang":"eng","text":"The structure and proton tautomerism of imidazole-doped cellulose (Cell-Im), an excellent solid state proton conductor, has been studied by N-15 solid-state NMR techniques. H-1-N-15 HETCOR NMR experiments allowed us to assign the water and cellulose-OH resonances and to establish H-1-N-15 connectivities. N-15 CPMAS NMR experiments showed that imidazole is immobile and its tautomerism quenched below 263 K, whereas at higher temperatures, a broad distribution of slow and fast exchanging protons is observed, where the fraction of the latter increases with temperature. The tautomerism is found to be coupled to proton exchange with water molecules. From an analysis of the temperature-dependent fractions of both phases, a broad distribution of energies of activation of the tautomerization of Cell-Im is obtained, exhibiting a maximum at 42 kJ mol(-1) and a width of 8.2 kJ mol(-1). The tautomerization is slower than in the case of imidazole dissolved in wet organic solvents. These results indicate that imidazole is located in an aqueous fluid phase between cellulose microfibrils, where proton exchange is assisted by a fast molecular reorientation in transient hydrogen-bonded imidazole-water complexes. The implications of these findings for the mechanism of proton conductivity of Cell-Im are discussed. Finally, the potential of Dynamic Nuclear Polarization (DNP) enhanced 15N-natural abundance CP-MAS NMR of these heterocyclic systems is evaluated."}],"publication":"Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"extern":"1","user_id":"100715","_id":"64065"},{"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","intvolume":"        10","page":"11926-11937","citation":{"ama":"Paulheim A, Marquardt C, Aldahhak H, Rauls E, Schmidt WG, Sokolowski M. Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. <i>The Journal of Physical Chemistry C</i>. 2016;10:11926-11937. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">10.1021/acs.jpcc.6b01956</a>","ieee":"A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces,” <i>The Journal of Physical Chemistry C</i>, vol. 10, pp. 11926–11937, 2016, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">10.1021/acs.jpcc.6b01956</a>.","chicago":"Paulheim, A., C. Marquardt, Hazem Aldahhak, E. Rauls, Wolf Gero Schmidt, and M. Sokolowski. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.” <i>The Journal of Physical Chemistry C</i> 10 (2016): 11926–37. <a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">https://doi.org/10.1021/acs.jpcc.6b01956</a>.","apa":"Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., &#38; Sokolowski, M. (2016). Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. <i>The Journal of Physical Chemistry C</i>, <i>10</i>, 11926–11937. <a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">https://doi.org/10.1021/acs.jpcc.6b01956</a>","bibtex":"@article{Paulheim_Marquardt_Aldahhak_Rauls_Schmidt_Sokolowski_2016, title={Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces}, volume={10}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">10.1021/acs.jpcc.6b01956</a>}, journal={The Journal of Physical Chemistry C}, author={Paulheim, A. and Marquardt, C. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero and Sokolowski, M.}, year={2016}, pages={11926–11937} }","mla":"Paulheim, A., et al. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.” <i>The Journal of Physical Chemistry C</i>, vol. 10, 2016, pp. 11926–37, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">10.1021/acs.jpcc.6b01956</a>.","short":"A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937."},"year":"2016","volume":10,"date_created":"2019-09-30T11:48:22Z","author":[{"first_name":"A.","last_name":"Paulheim","full_name":"Paulheim, A."},{"full_name":"Marquardt, C.","last_name":"Marquardt","first_name":"C."},{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"M.","last_name":"Sokolowski","full_name":"Sokolowski, M."}],"date_updated":"2025-12-05T10:24:01Z","doi":"10.1021/acs.jpcc.6b01956","title":"Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces","publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13480","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}]},{"status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry C","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"313"},{"_id":"230"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"15856","citation":{"apa":"Vollbrecht, J., Wiebeler, C., Neuba, A., Bock, H., Schumacher, S., &#38; Kitzerow, H.-S. (2016). Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis. <i>The Journal of Physical Chemistry C</i>, 7839–7848. <a href=\"https://doi.org/10.1021/acs.jpcc.6b00954\">https://doi.org/10.1021/acs.jpcc.6b00954</a>","short":"J. Vollbrecht, C. Wiebeler, A. Neuba, H. Bock, S. Schumacher, H.-S. Kitzerow, The Journal of Physical Chemistry C (2016) 7839–7848.","mla":"Vollbrecht, Joachim, et al. “Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis.” <i>The Journal of Physical Chemistry C</i>, 2016, pp. 7839–48, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b00954\">10.1021/acs.jpcc.6b00954</a>.","bibtex":"@article{Vollbrecht_Wiebeler_Neuba_Bock_Schumacher_Kitzerow_2016, title={Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.6b00954\">10.1021/acs.jpcc.6b00954</a>}, journal={The Journal of Physical Chemistry C}, author={Vollbrecht, Joachim and Wiebeler, Christian and Neuba, Adam and Bock, Harald and Schumacher, Stefan and Kitzerow, Heinz-Siegfried}, year={2016}, pages={7839–7848} }","chicago":"Vollbrecht, Joachim, Christian Wiebeler, Adam Neuba, Harald Bock, Stefan Schumacher, and Heinz-Siegfried Kitzerow. “Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis.” <i>The Journal of Physical Chemistry C</i>, 2016, 7839–48. <a href=\"https://doi.org/10.1021/acs.jpcc.6b00954\">https://doi.org/10.1021/acs.jpcc.6b00954</a>.","ieee":"J. Vollbrecht, C. Wiebeler, A. Neuba, H. Bock, S. Schumacher, and H.-S. Kitzerow, “Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis,” <i>The Journal of Physical Chemistry C</i>, pp. 7839–7848, 2016, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b00954\">10.1021/acs.jpcc.6b00954</a>.","ama":"Vollbrecht J, Wiebeler C, Neuba A, Bock H, Schumacher S, Kitzerow H-S. Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis. <i>The Journal of Physical Chemistry C</i>. Published online 2016:7839-7848. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b00954\">10.1021/acs.jpcc.6b00954</a>"},"page":"7839-7848","year":"2016","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"doi":"10.1021/acs.jpcc.6b00954","title":"Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis","date_created":"2020-02-10T11:44:30Z","author":[{"full_name":"Vollbrecht, Joachim","last_name":"Vollbrecht","first_name":"Joachim"},{"full_name":"Wiebeler, Christian","last_name":"Wiebeler","first_name":"Christian"},{"last_name":"Neuba","full_name":"Neuba, Adam","first_name":"Adam"},{"full_name":"Bock, Harald","last_name":"Bock","first_name":"Harald"},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan"},{"full_name":"Kitzerow, Heinz-Siegfried","id":"254","last_name":"Kitzerow","first_name":"Heinz-Siegfried"}],"date_updated":"2025-12-05T14:42:35Z"},{"date_created":"2021-09-01T09:48:28Z","author":[{"first_name":"Julia","full_name":"Haddad, Julia","last_name":"Haddad"},{"first_name":"Hans-Georg","full_name":"Steinrück, Hans-Georg","id":"84268","orcid":"0000-0001-6373-0877","last_name":"Steinrück"},{"first_name":"Htay","full_name":"Hlaing, Htay","last_name":"Hlaing"},{"first_name":"Sumit","full_name":"Kewalramani, Sumit","last_name":"Kewalramani"},{"full_name":"Pontoni, Diego","last_name":"Pontoni","first_name":"Diego"},{"full_name":"Reichert, Harald","last_name":"Reichert","first_name":"Harald"},{"full_name":"Murphy, Bridget M.","last_name":"Murphy","first_name":"Bridget M."},{"last_name":"Festersen","full_name":"Festersen, Sven","first_name":"Sven"},{"full_name":"Runge, Benjamin","last_name":"Runge","first_name":"Benjamin"},{"first_name":"Olaf M.","full_name":"Magnussen, Olaf M.","last_name":"Magnussen"},{"last_name":"Magerl","full_name":"Magerl, Andreas","first_name":"Andreas"},{"full_name":"Deutsch, Moshe","last_name":"Deutsch","first_name":"Moshe"},{"full_name":"Ocko, Benjamin M.","last_name":"Ocko","first_name":"Benjamin M."}],"volume":119,"date_updated":"2022-01-06T06:55:57Z","doi":"10.1021/acs.jpcc.5b03554","title":"Order and Melting in Self-Assembled Alkanol Monolayers on Amorphous SiO2","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"citation":{"ama":"Haddad J, Steinrück H-G, Hlaing H, et al. 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Order and Melting in Self-Assembled Alkanol Monolayers on Amorphous SiO2. <i>The Journal of Physical Chemistry C</i>, <i>119</i>, 17648–17654. <a href=\"https://doi.org/10.1021/acs.jpcc.5b03554\">https://doi.org/10.1021/acs.jpcc.5b03554</a>","bibtex":"@article{Haddad_Steinrück_Hlaing_Kewalramani_Pontoni_Reichert_Murphy_Festersen_Runge_Magnussen_et al._2015, title={Order and Melting in Self-Assembled Alkanol Monolayers on Amorphous SiO2}, volume={119}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.5b03554\">10.1021/acs.jpcc.5b03554</a>}, journal={The Journal of Physical Chemistry C}, author={Haddad, Julia and Steinrück, Hans-Georg and Hlaing, Htay and Kewalramani, Sumit and Pontoni, Diego and Reichert, Harald and Murphy, Bridget M. and Festersen, Sven and Runge, Benjamin and Magnussen, Olaf M. and et al.}, year={2015}, pages={17648–17654} }","mla":"Haddad, Julia, et al. “Order and Melting in Self-Assembled Alkanol Monolayers on Amorphous SiO2.” <i>The Journal of Physical Chemistry C</i>, vol. 119, 2015, pp. 17648–54, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b03554\">10.1021/acs.jpcc.5b03554</a>.","short":"J. Haddad, H.-G. Steinrück, H. Hlaing, S. Kewalramani, D. Pontoni, H. Reichert, B.M. Murphy, S. Festersen, B. Runge, O.M. Magnussen, A. Magerl, M. Deutsch, B.M. Ocko, The Journal of Physical Chemistry C 119 (2015) 17648–17654."},"page":"17648-17654","intvolume":"       119","year":"2015","user_id":"84268","department":[{"_id":"633"}],"_id":"23634","language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public"},{"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","_id":"15736","user_id":"71692","article_type":"original","language":[{"iso":"eng"}],"extern":"1","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","year":"2015","page":"25197-25203","citation":{"ama":"Ghorbani E, Kiss J, Mirhosseini H, et al. 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Ghorbani, J. Kiss, H. Mirhosseini, G. Roma, M. Schmidt, J. Windeln, T. Kühne, C. Felser, The Journal of Physical Chemistry C (2015) 25197–25203.","mla":"Ghorbani, Elaheh, et al. “Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials.” <i>The Journal of Physical Chemistry C</i>, 2015, pp. 25197–203, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b07639\">10.1021/acs.jpcc.5b07639</a>.","apa":"Ghorbani, E., Kiss, J., Mirhosseini, H., Roma, G., Schmidt, M., Windeln, J., … Felser, C. (2015). Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials. <i>The Journal of Physical Chemistry C</i>, 25197–25203. <a href=\"https://doi.org/10.1021/acs.jpcc.5b07639\">https://doi.org/10.1021/acs.jpcc.5b07639</a>"},"date_updated":"2022-01-06T06:52:32Z","author":[{"first_name":"Elaheh","last_name":"Ghorbani","full_name":"Ghorbani, Elaheh"},{"last_name":"Kiss","full_name":"Kiss, Janos","first_name":"Janos"},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"},{"last_name":"Roma","full_name":"Roma, Guido","first_name":"Guido"},{"first_name":"Markus","last_name":"Schmidt","full_name":"Schmidt, Markus"},{"full_name":"Windeln, Johannes","last_name":"Windeln","first_name":"Johannes"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"first_name":"Claudia","full_name":"Felser, Claudia","last_name":"Felser"}],"date_created":"2020-01-30T13:10:45Z","title":"Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials","doi":"10.1021/acs.jpcc.5b07639"},{"status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article","funded_apc":"1","language":[{"iso":"eng"}],"_id":"10029","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"department":[{"_id":"15"}],"user_id":"16199","year":"2015","page":"9342-9346","citation":{"mla":"Braun, Christian, et al. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>The Journal of Physical Chemistry C</i>, 2015, pp. 9342–46, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">10.1021/acs.jpcc.5b00894</a>.","bibtex":"@article{Braun_Sanna_Schmidt_2015, title={Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.5b00894\">10.1021/acs.jpcc.5b00894</a>}, journal={The Journal of Physical Chemistry C}, author={Braun, Christian and Sanna, Simone and Schmidt, Wolf Gero}, year={2015}, pages={9342–9346} }","short":"C. 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