[{"publisher":"American Chemical Society (ACS)","date_updated":"2025-12-16T11:17:39Z","volume":125,"date_created":"2023-01-26T15:49:13Z","author":[{"id":"67188","full_name":"Dong, Chuan-Ding","last_name":"Dong","first_name":"Chuan-Ding"},{"id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan"}],"title":"Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors","doi":"10.1021/acs.jpcc.1c05666","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","issue":"40","year":"2021","page":"21824-21830","intvolume":"       125","citation":{"apa":"Dong, C.-D., &#38; Schumacher, S. (2021). Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(40), 21824–21830. <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">https://doi.org/10.1021/acs.jpcc.1c05666</a>","bibtex":"@article{Dong_Schumacher_2021, title={Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>}, number={40}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2021}, pages={21824–21830} }","short":"C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 125 (2021) 21824–21830.","mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 40, American Chemical Society (ACS), 2021, pp. 21824–30, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>.","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors.” <i>The Journal of Physical Chemistry C</i> 125, no. 40 (2021): 21824–30. <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">https://doi.org/10.1021/acs.jpcc.1c05666</a>.","ieee":"C.-D. Dong and S. Schumacher, “Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 40, pp. 21824–21830, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>.","ama":"Dong C-D, Schumacher S. Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. <i>The Journal of Physical Chemistry C</i>. 2021;125(40):21824-21830. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>"},"_id":"40433","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public"},{"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","year":"2020","page":"15007-15014","citation":{"ieee":"M. Streiter <i>et al.</i>, “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN,” <i>The Journal of Physical Chemistry C</i>, pp. 15007–15014, 2020.","chicago":"Streiter, Martin, Tillmann G. Fischer, Christian Wiebeler, Sebastian Reichert, Jörn Langenickel, Kirsten Zeitler, and Carsten Deibel. “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN.” <i>The Journal of Physical Chemistry C</i>, 2020, 15007–14. <a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">https://doi.org/10.1021/acs.jpcc.0c03341</a>.","ama":"Streiter M, Fischer TG, Wiebeler C, et al. Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN. <i>The Journal of Physical Chemistry C</i>. 2020:15007-15014. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">10.1021/acs.jpcc.0c03341</a>","apa":"Streiter, M., Fischer, T. G., Wiebeler, C., Reichert, S., Langenickel, J., Zeitler, K., &#38; Deibel, C. (2020). Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN. <i>The Journal of Physical Chemistry C</i>, 15007–15014. <a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">https://doi.org/10.1021/acs.jpcc.0c03341</a>","mla":"Streiter, Martin, et al. “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN.” <i>The Journal of Physical Chemistry C</i>, 2020, pp. 15007–14, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">10.1021/acs.jpcc.0c03341</a>.","bibtex":"@article{Streiter_Fischer_Wiebeler_Reichert_Langenickel_Zeitler_Deibel_2020, title={Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">10.1021/acs.jpcc.0c03341</a>}, journal={The Journal of Physical Chemistry C}, author={Streiter, Martin and Fischer, Tillmann G. and Wiebeler, Christian and Reichert, Sebastian and Langenickel, Jörn and Zeitler, Kirsten and Deibel, Carsten}, year={2020}, pages={15007–15014} }","short":"M. Streiter, T.G. Fischer, C. Wiebeler, S. Reichert, J. Langenickel, K. Zeitler, C. Deibel, The Journal of Physical Chemistry C (2020) 15007–15014."},"date_updated":"2022-01-06T06:54:27Z","date_created":"2020-11-25T07:19:15Z","author":[{"last_name":"Streiter","full_name":"Streiter, Martin","first_name":"Martin"},{"full_name":"Fischer, Tillmann G.","last_name":"Fischer","first_name":"Tillmann G."},{"last_name":"Wiebeler","full_name":"Wiebeler, Christian","first_name":"Christian"},{"last_name":"Reichert","full_name":"Reichert, Sebastian","first_name":"Sebastian"},{"first_name":"Jörn","full_name":"Langenickel, Jörn","last_name":"Langenickel"},{"full_name":"Zeitler, Kirsten","last_name":"Zeitler","first_name":"Kirsten"},{"first_name":"Carsten","last_name":"Deibel","full_name":"Deibel, Carsten"}],"title":"Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN","doi":"10.1021/acs.jpcc.0c03341","publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","_id":"20496","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"user_id":"61189","keyword":["pc2-ressources"],"language":[{"iso":"eng"}]},{"page":"6090-6102","citation":{"chicago":"Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” <i>The Journal of Physical Chemistry C</i>, no. 124 (2020): 6090–6102. <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">https://doi.org/10.1021/acs.jpcc.9b11116</a>.","ieee":"H. Aldahhak <i>et al.</i>, “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” <i>The Journal of Physical Chemistry C</i>, no. 124, pp. 6090–6102, 2020, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>.","ama":"Aldahhak H, Powroźnik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. <i>The Journal of Physical Chemistry C</i>. 2020;(124):6090-6102. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>","bibtex":"@article{Aldahhak_Powroźnik_Pander_Jakubik_Dias_Schmidt_Gerstmann_Krzywiecki_2020, title={Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>}, number={124}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}, year={2020}, pages={6090–6102} }","short":"H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.","mla":"Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” <i>The Journal of Physical Chemistry C</i>, no. 124, 2020, pp. 6090–102, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>.","apa":"Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., &#38; Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. <i>The Journal of Physical Chemistry C</i>, <i>124</i>, 6090–6102. <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">https://doi.org/10.1021/acs.jpcc.9b11116</a>"},"year":"2020","issue":"124","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","doi":"10.1021/acs.jpcc.9b11116","title":"Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures","date_created":"2020-05-29T09:51:10Z","author":[{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"first_name":"Paulina","full_name":"Powroźnik, Paulina","last_name":"Powroźnik"},{"full_name":"Pander, Piotr","last_name":"Pander","first_name":"Piotr"},{"first_name":"Wiesław","full_name":"Jakubik, Wiesław","last_name":"Jakubik"},{"full_name":"Dias, Fernando B.","last_name":"Dias","first_name":"Fernando B."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Maciej","full_name":"Krzywiecki, Maciej","last_name":"Krzywiecki"}],"date_updated":"2023-04-20T16:07:15Z","status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","_id":"17066","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"abstract":[{"lang":"eng","text":"Mesoporous silica materials (SBA-15) with surfaces modified with aminopropyltriethoxysilane (APTES) of two different surface coverages were synthesized, and their structural pore characteristics were analyzed. These two mesoporous silica materials were impregnated with various solutions of radicals in a nonionic surfactant solvent. Differential scanning calorimetry (DSC) analysis of the impregnated mesoporous silica materials confirmed that the surfactant solutions were confined into the pores. Dynamic nuclear polarization (DNP)-enhanced solid-state 13C magic-angle spinning (MAS) NMR spectra recorded for these impregnated mesoporous silica materials showed the presence of superimposed spectra from direct and indirect channel polarization transfer processes not only for the confined surfactant solvent but also for the APTES surface modification. The observation of the indirect channel resonances implies that the surfactant solvents as well as the APTES exhibit molecular motions with correlation times on the order of or faster than the inverse Larmor frequency. Such motions are unexpected at the experimental temperature conditions of ∼120 K in particular for the immobilized APTES. Spectral line widths and intensities of the observed 13C MAS NMR spectra were sensitive to the specific combination of the radical, surfactant solvent, and APTES surface coverage. One particular combination showed identical widths and intensities for the direct and the oppositely phased indirect channel resonances, resulting in a blank spectrum. The differences in line widths and intensities are discussed with respect to the structural organization of the polarizing agent and surfactant within the pores and the complex interplay of intermolecular interactions between these constituents."}],"status":"public","publication":"Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"extern":"1","_id":"63976","user_id":"100715","year":"2020","page":"5145–5156","intvolume":"       124","citation":{"ama":"Hoffmann MM, Bothe S, Brodrecht M, et al. Direct and Indirect Dynamic Nuclear Polarization Transfer Observed in Mesoporous Materials Impregnated with Nonionic Surfactant Solutions of Polar Polarizing Agents. <i>Journal of Physical Chemistry C</i>. 2020;124(9):5145–5156. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b10504\">10.1021/acs.jpcc.9b10504</a>","ieee":"M. M. Hoffmann <i>et al.</i>, “Direct and Indirect Dynamic Nuclear Polarization Transfer Observed in Mesoporous Materials Impregnated with Nonionic Surfactant Solutions of Polar Polarizing Agents,” <i>Journal of Physical Chemistry C</i>, vol. 124, no. 9, pp. 5145–5156, 2020, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b10504\">10.1021/acs.jpcc.9b10504</a>.","chicago":"Hoffmann, Markus M., Sarah Bothe, Martin Brodrecht, Vytautas Klimavicius, Nadia B. Haro-Mares, Torsten Gutmann, and Gerd Buntkowsky. “Direct and Indirect Dynamic Nuclear Polarization Transfer Observed in Mesoporous Materials Impregnated with Nonionic Surfactant Solutions of Polar Polarizing Agents.” <i>Journal of Physical Chemistry C</i> 124, no. 9 (2020): 5145–5156. <a href=\"https://doi.org/10.1021/acs.jpcc.9b10504\">https://doi.org/10.1021/acs.jpcc.9b10504</a>.","mla":"Hoffmann, Markus M., et al. “Direct and Indirect Dynamic Nuclear Polarization Transfer Observed in Mesoporous Materials Impregnated with Nonionic Surfactant Solutions of Polar Polarizing Agents.” <i>Journal of Physical Chemistry C</i>, vol. 124, no. 9, American Chemical Society, 2020, pp. 5145–5156, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b10504\">10.1021/acs.jpcc.9b10504</a>.","short":"M.M. Hoffmann, S. Bothe, M. Brodrecht, V. Klimavicius, N.B. Haro-Mares, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 124 (2020) 5145–5156.","bibtex":"@article{Hoffmann_Bothe_Brodrecht_Klimavicius_Haro-Mares_Gutmann_Buntkowsky_2020, title={Direct and Indirect Dynamic Nuclear Polarization Transfer Observed in Mesoporous Materials Impregnated with Nonionic Surfactant Solutions of Polar Polarizing Agents}, volume={124}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b10504\">10.1021/acs.jpcc.9b10504</a>}, number={9}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Hoffmann, Markus M. and Bothe, Sarah and Brodrecht, Martin and Klimavicius, Vytautas and Haro-Mares, Nadia B. and Gutmann, Torsten and Buntkowsky, Gerd}, year={2020}, pages={5145–5156} }","apa":"Hoffmann, M. M., Bothe, S., Brodrecht, M., Klimavicius, V., Haro-Mares, N. B., Gutmann, T., &#38; Buntkowsky, G. (2020). Direct and Indirect Dynamic Nuclear Polarization Transfer Observed in Mesoporous Materials Impregnated with Nonionic Surfactant Solutions of Polar Polarizing Agents. <i>Journal of Physical Chemistry C</i>, <i>124</i>(9), 5145–5156. <a href=\"https://doi.org/10.1021/acs.jpcc.9b10504\">https://doi.org/10.1021/acs.jpcc.9b10504</a>"},"publication_identifier":{"issn":["1932-7447"]},"issue":"9","title":"Direct and Indirect Dynamic Nuclear Polarization Transfer Observed in Mesoporous Materials Impregnated with Nonionic Surfactant Solutions of Polar Polarizing Agents","doi":"10.1021/acs.jpcc.9b10504","publisher":"American Chemical Society","date_updated":"2026-02-17T16:17:17Z","volume":124,"date_created":"2026-02-07T15:42:36Z","author":[{"full_name":"Hoffmann, Markus M.","last_name":"Hoffmann","first_name":"Markus M."},{"full_name":"Bothe, Sarah","last_name":"Bothe","first_name":"Sarah"},{"first_name":"Martin","full_name":"Brodrecht, Martin","last_name":"Brodrecht"},{"last_name":"Klimavicius","full_name":"Klimavicius, Vytautas","first_name":"Vytautas"},{"full_name":"Haro-Mares, Nadia B.","last_name":"Haro-Mares","first_name":"Nadia B."},{"first_name":"Torsten","last_name":"Gutmann","id":"118165","full_name":"Gutmann, Torsten"},{"first_name":"Gerd","full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky"}]},{"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","department":[{"_id":"623"},{"_id":"15"},{"_id":"230"}],"user_id":"112030","_id":"63042","language":[{"iso":"eng"}],"issue":"25","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","page":"13872-13877","intvolume":"       124","citation":{"short":"M. Sistani, M.G. Bartmann, N.A. Güsken, R.F. Oulton, H. Keshmiri, M.A. Luong, E. Robin, M.I. den Hertog, A. Lugstein, The Journal of Physical Chemistry C 124 (2020) 13872–13877.","mla":"Sistani, Masiar, et al. “Stimulated Raman Scattering in Ge Nanowires.” <i>The Journal of Physical Chemistry C</i>, vol. 124, no. 25, American Chemical Society (ACS), 2020, pp. 13872–77, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.0c02602\">10.1021/acs.jpcc.0c02602</a>.","bibtex":"@article{Sistani_Bartmann_Güsken_Oulton_Keshmiri_Luong_Robin_den Hertog_Lugstein_2020, title={Stimulated Raman Scattering in Ge Nanowires}, volume={124}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.0c02602\">10.1021/acs.jpcc.0c02602</a>}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Sistani, Masiar and Bartmann, Maximilian G. and Güsken, Nicholas Alexander and Oulton, Rupert F. and Keshmiri, Hamid and Luong, Minh Anh and Robin, Eric and den Hertog, Martien I. and Lugstein, Alois}, year={2020}, pages={13872–13877} }","apa":"Sistani, M., Bartmann, M. G., Güsken, N. A., Oulton, R. F., Keshmiri, H., Luong, M. A., Robin, E., den Hertog, M. I., &#38; Lugstein, A. (2020). Stimulated Raman Scattering in Ge Nanowires. <i>The Journal of Physical Chemistry C</i>, <i>124</i>(25), 13872–13877. <a href=\"https://doi.org/10.1021/acs.jpcc.0c02602\">https://doi.org/10.1021/acs.jpcc.0c02602</a>","chicago":"Sistani, Masiar, Maximilian G. Bartmann, Nicholas Alexander Güsken, Rupert F. Oulton, Hamid Keshmiri, Minh Anh Luong, Eric Robin, Martien I. den Hertog, and Alois Lugstein. “Stimulated Raman Scattering in Ge Nanowires.” <i>The Journal of Physical Chemistry C</i> 124, no. 25 (2020): 13872–77. <a href=\"https://doi.org/10.1021/acs.jpcc.0c02602\">https://doi.org/10.1021/acs.jpcc.0c02602</a>.","ieee":"M. Sistani <i>et al.</i>, “Stimulated Raman Scattering in Ge Nanowires,” <i>The Journal of Physical Chemistry C</i>, vol. 124, no. 25, pp. 13872–13877, 2020, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.0c02602\">10.1021/acs.jpcc.0c02602</a>.","ama":"Sistani M, Bartmann MG, Güsken NA, et al. Stimulated Raman Scattering in Ge Nanowires. <i>The Journal of Physical Chemistry C</i>. 2020;124(25):13872-13877. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.0c02602\">10.1021/acs.jpcc.0c02602</a>"},"year":"2020","volume":124,"date_created":"2025-12-11T20:36:32Z","author":[{"first_name":"Masiar","last_name":"Sistani","full_name":"Sistani, Masiar"},{"first_name":"Maximilian G.","full_name":"Bartmann, Maximilian G.","last_name":"Bartmann"},{"first_name":"Nicholas Alexander","last_name":"Güsken","orcid":"0000-0002-4816-0666","id":"112030","full_name":"Güsken, Nicholas Alexander"},{"first_name":"Rupert F.","full_name":"Oulton, Rupert F.","last_name":"Oulton"},{"first_name":"Hamid","full_name":"Keshmiri, Hamid","last_name":"Keshmiri"},{"first_name":"Minh Anh","last_name":"Luong","full_name":"Luong, Minh Anh"},{"first_name":"Eric","full_name":"Robin, Eric","last_name":"Robin"},{"last_name":"den Hertog","full_name":"den Hertog, Martien I.","first_name":"Martien I."},{"last_name":"Lugstein","full_name":"Lugstein, Alois","first_name":"Alois"}],"date_updated":"2026-01-08T16:08:10Z","publisher":"American Chemical Society (ACS)","doi":"10.1021/acs.jpcc.0c02602","title":"Stimulated Raman Scattering in Ge Nanowires"},{"user_id":"61189","_id":"19504","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"keyword":["pc2-ressources"],"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","date_created":"2020-09-17T07:43:24Z","author":[{"full_name":"Dong, Chuan-Ding","last_name":"Dong","first_name":"Chuan-Ding"},{"first_name":"Stefan","last_name":"Schumacher","full_name":"Schumacher, Stefan"}],"date_updated":"2022-01-06T06:54:06Z","doi":"10.1021/acs.jpcc.9b09970","title":"Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","page":"30863-30870","citation":{"short":"C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C (2019) 30863–30870.","bibtex":"@article{Dong_Schumacher_2019, title={Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b09970\">10.1021/acs.jpcc.9b09970</a>}, journal={The Journal of Physical Chemistry C}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2019}, pages={30863–30870} }","mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer.” <i>The Journal of Physical Chemistry C</i>, 2019, pp. 30863–70, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b09970\">10.1021/acs.jpcc.9b09970</a>.","apa":"Dong, C.-D., &#38; Schumacher, S. (2019). Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer. <i>The Journal of Physical Chemistry C</i>, 30863–30870. <a href=\"https://doi.org/10.1021/acs.jpcc.9b09970\">https://doi.org/10.1021/acs.jpcc.9b09970</a>","ama":"Dong C-D, Schumacher S. Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer. <i>The Journal of Physical Chemistry C</i>. 2019:30863-30870. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b09970\">10.1021/acs.jpcc.9b09970</a>","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer.” <i>The Journal of Physical Chemistry C</i>, 2019, 30863–70. <a href=\"https://doi.org/10.1021/acs.jpcc.9b09970\">https://doi.org/10.1021/acs.jpcc.9b09970</a>.","ieee":"C.-D. Dong and S. Schumacher, “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer,” <i>The Journal of Physical Chemistry C</i>, pp. 30863–30870, 2019."},"year":"2019"},{"user_id":"61189","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"16960","language":[{"iso":"eng"}],"keyword":["pc2-ressources"],"type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","author":[{"first_name":"Max","last_name":"Mennicken","full_name":"Mennicken, Max"},{"last_name":"Peter","full_name":"Peter, Sophia Katharina","first_name":"Sophia Katharina"},{"first_name":"Corinna","full_name":"Kaulen, Corinna","last_name":"Kaulen"},{"first_name":"Ulrich","full_name":"Simon, Ulrich","last_name":"Simon"},{"last_name":"Karthäuser","full_name":"Karthäuser, Silvia","first_name":"Silvia"}],"date_created":"2020-05-15T09:38:49Z","date_updated":"2022-01-06T06:53:00Z","doi":"10.1021/acs.jpcc.9b05865","title":"Controlling the Electronic Contact at the Terpyridine/Metal Interface","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"citation":{"ieee":"M. Mennicken, S. K. Peter, C. Kaulen, U. Simon, and S. Karthäuser, “Controlling the Electronic Contact at the Terpyridine/Metal Interface,” <i>The Journal of Physical Chemistry C</i>, pp. 21367–21375, 2019.","chicago":"Mennicken, Max, Sophia Katharina Peter, Corinna Kaulen, Ulrich Simon, and Silvia Karthäuser. “Controlling the Electronic Contact at the Terpyridine/Metal Interface.” <i>The Journal of Physical Chemistry C</i>, 2019, 21367–75. <a href=\"https://doi.org/10.1021/acs.jpcc.9b05865\">https://doi.org/10.1021/acs.jpcc.9b05865</a>.","ama":"Mennicken M, Peter SK, Kaulen C, Simon U, Karthäuser S. Controlling the Electronic Contact at the Terpyridine/Metal Interface. <i>The Journal of Physical Chemistry C</i>. 2019:21367-21375. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b05865\">10.1021/acs.jpcc.9b05865</a>","apa":"Mennicken, M., Peter, S. K., Kaulen, C., Simon, U., &#38; Karthäuser, S. (2019). Controlling the Electronic Contact at the Terpyridine/Metal Interface. <i>The Journal of Physical Chemistry C</i>, 21367–21375. <a href=\"https://doi.org/10.1021/acs.jpcc.9b05865\">https://doi.org/10.1021/acs.jpcc.9b05865</a>","mla":"Mennicken, Max, et al. “Controlling the Electronic Contact at the Terpyridine/Metal Interface.” <i>The Journal of Physical Chemistry C</i>, 2019, pp. 21367–75, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b05865\">10.1021/acs.jpcc.9b05865</a>.","short":"M. Mennicken, S.K. Peter, C. Kaulen, U. Simon, S. Karthäuser, The Journal of Physical Chemistry C (2019) 21367–21375.","bibtex":"@article{Mennicken_Peter_Kaulen_Simon_Karthäuser_2019, title={Controlling the Electronic Contact at the Terpyridine/Metal Interface}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b05865\">10.1021/acs.jpcc.9b05865</a>}, journal={The Journal of Physical Chemistry C}, author={Mennicken, Max and Peter, Sophia Katharina and Kaulen, Corinna and Simon, Ulrich and Karthäuser, Silvia}, year={2019}, pages={21367–21375} }"},"page":"21367-21375","year":"2019"},{"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","department":[{"_id":"304"}],"user_id":"71051","_id":"15740","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","intvolume":"       124","page":"1285-1291","citation":{"chicago":"Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i> 124 (2019): 1285–91. <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">https://doi.org/10.1021/acs.jpcc.9b08781</a>.","ieee":"M. Guc <i>et al.</i>, “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” <i>The Journal of Physical Chemistry C</i>, vol. 124, pp. 1285–1291, 2019.","ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The Journal of Physical Chemistry C</i>. 2019;124:1285-1291. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>","bibtex":"@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, volume={124}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }","short":"M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291.","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i>, vol. 124, 2019, pp. 1285–91, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>.","apa":"Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The Journal of Physical Chemistry C</i>, <i>124</i>, 1285–1291. <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">https://doi.org/10.1021/acs.jpcc.9b08781</a>"},"year":"2019","volume":124,"date_created":"2020-01-30T13:23:09Z","author":[{"full_name":"Guc, Maxim","last_name":"Guc","first_name":"Maxim"},{"first_name":"Tim","full_name":"Kodalle, Tim","last_name":"Kodalle"},{"orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","first_name":"Ramya"},{"last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","first_name":"Hossein"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"},{"full_name":"Becerril-Romero, Ignacio","last_name":"Becerril-Romero","first_name":"Ignacio"},{"last_name":"Pérez-Rodríguez","full_name":"Pérez-Rodríguez, Alejandro","first_name":"Alejandro"},{"last_name":"Kaufmann","full_name":"Kaufmann, Christian A.","first_name":"Christian A."},{"first_name":"Victor","last_name":"Izquierdo-Roca","full_name":"Izquierdo-Roca, Victor"}],"date_updated":"2022-01-06T06:52:32Z","doi":"10.1021/acs.jpcc.9b08781","title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations"},{"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"issue":"11","year":"2019","citation":{"mla":"Peter, Sophia Katharina, et al. “Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces.” <i>The Journal of Physical Chemistry C</i>, vol. 123, no. 11, 2019, pp. 6537–48, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">10.1021/acs.jpcc.8b12039</a>.","bibtex":"@article{Peter_Kaulen_Hoffmann_Ogieglo_Karthäuser_Homberger_Herres-Pawlis_Simon_2019, title={Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces}, volume={123}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">10.1021/acs.jpcc.8b12039</a>}, number={11}, journal={The Journal of Physical Chemistry C}, author={Peter, Sophia Katharina and Kaulen, Corinna and Hoffmann, Alexander and Ogieglo, Wojciech and Karthäuser, Silvia and Homberger, Melanie and Herres-Pawlis, Sonja and Simon, Ulrich}, year={2019}, pages={6537–6548} }","short":"S.K. Peter, C. Kaulen, A. Hoffmann, W. Ogieglo, S. Karthäuser, M. Homberger, S. Herres-Pawlis, U. Simon, The Journal of Physical Chemistry C 123 (2019) 6537–6548.","apa":"Peter, S. K., Kaulen, C., Hoffmann, A., Ogieglo, W., Karthäuser, S., Homberger, M., … Simon, U. (2019). Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces. <i>The Journal of Physical Chemistry C</i>, <i>123</i>(11), 6537–6548. <a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">https://doi.org/10.1021/acs.jpcc.8b12039</a>","ieee":"S. K. Peter <i>et al.</i>, “Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces,” <i>The Journal of Physical Chemistry C</i>, vol. 123, no. 11, pp. 6537–6548, 2019.","chicago":"Peter, Sophia Katharina, Corinna Kaulen, Alexander Hoffmann, Wojciech Ogieglo, Silvia Karthäuser, Melanie Homberger, Sonja Herres-Pawlis, and Ulrich Simon. “Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces.” <i>The Journal of Physical Chemistry C</i> 123, no. 11 (2019): 6537–48. <a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">https://doi.org/10.1021/acs.jpcc.8b12039</a>.","ama":"Peter SK, Kaulen C, Hoffmann A, et al. Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces. <i>The Journal of Physical Chemistry C</i>. 2019;123(11):6537-6548. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">10.1021/acs.jpcc.8b12039</a>"},"intvolume":"       123","page":"6537-6548","date_updated":"2022-01-06T06:51:52Z","author":[{"last_name":"Peter","full_name":"Peter, Sophia Katharina","first_name":"Sophia Katharina"},{"full_name":"Kaulen, Corinna","last_name":"Kaulen","first_name":"Corinna"},{"first_name":"Alexander","last_name":"Hoffmann","full_name":"Hoffmann, Alexander"},{"first_name":"Wojciech","full_name":"Ogieglo, Wojciech","last_name":"Ogieglo"},{"full_name":"Karthäuser, Silvia","last_name":"Karthäuser","first_name":"Silvia"},{"last_name":"Homberger","full_name":"Homberger, Melanie","first_name":"Melanie"},{"first_name":"Sonja","last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja"},{"last_name":"Simon","full_name":"Simon, Ulrich","first_name":"Ulrich"}],"date_created":"2019-10-28T12:51:58Z","volume":123,"title":"Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces","doi":"10.1021/acs.jpcc.8b12039","type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"14021","user_id":"40778","language":[{"iso":"eng"}]},{"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"citation":{"ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The Journal of Physical Chemistry C</i>. Published online 2019:1285-1291. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>","chicago":"Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i>, 2019, 1285–91. <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">https://doi.org/10.1021/acs.jpcc.9b08781</a>.","ieee":"M. Guc <i>et al.</i>, “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” <i>The Journal of Physical Chemistry C</i>, pp. 1285–1291, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>.","apa":"Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T., Becerril-Romero, I., Pérez-Rodríguez, A., Kaufmann, C. A., &#38; Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The Journal of Physical Chemistry C</i>, 1285–1291. <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">https://doi.org/10.1021/acs.jpcc.9b08781</a>","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i>, 2019, pp. 1285–91, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>.","short":"M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C (2019) 1285–1291.","bibtex":"@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }"},"page":"1285-1291","year":"2019","author":[{"full_name":"Guc, Maxim","last_name":"Guc","first_name":"Maxim"},{"first_name":"Tim","full_name":"Kodalle, Tim","last_name":"Kodalle"},{"full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","first_name":"Ramya"},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"last_name":"Becerril-Romero","full_name":"Becerril-Romero, Ignacio","first_name":"Ignacio"},{"full_name":"Pérez-Rodríguez, Alejandro","last_name":"Pérez-Rodríguez","first_name":"Alejandro"},{"full_name":"Kaufmann, Christian A.","last_name":"Kaufmann","first_name":"Christian A."},{"first_name":"Victor","full_name":"Izquierdo-Roca, Victor","last_name":"Izquierdo-Roca"}],"date_created":"2020-01-30T13:06:31Z","date_updated":"2022-07-21T09:39:59Z","doi":"10.1021/acs.jpcc.9b08781","title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations","type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","abstract":[{"lang":"eng","text":"RbInSe2 is attracting growing interest as a secondary semiconductor compound in Cu(In,Ga)Se2-based solar cells by virtue of the recent investigations on absorber post-deposition treatments with alkali metal salts that have resulted in significant efficiency improvements. However, the detection of the RbInSe2 phase on the surface of chalcopyrite absorbers is very challenging due to its nanometric thickness and the limited information available about its fundamental properties. In this context, this work expounds a detailed analysis of the vibrational properties of RbInSe2 that combines first-principle calculations with multiwavelength Raman scattering spectroscopy and provides a methodology for the detection and identification of very thin layers of this material employing solely optical measurements. As a result, here, we present the classification of the different vibrational modes together with the fingerprint Raman spectra of RbInSe2 thin films measured under five different excitations (close to and far from resonance). The employment of a 442 nm excitation wavelength is found to be the most adequate strategy for the detection and characterization of the RbInSe2 phase in view of its resonance with the band gap of the material and its low penetration depth. Additionally, the purity of the deposited thin films as well as the possible influence of the subjacent layers on the Raman spectra of the compound are also investigated by analyzing the presence of secondary phases and by measuring RbInSe2 thin films deposited onto Mo-coated soda-lime glass, respectively. These results set the basis for the future evaluation of the suitability of Raman spectroscopy as a fast and nondestructive characterization technique for the reliable identification and characterization of the nanometric layers of RbInSe2 in Cu(In,Ga)Se2-based solar cells."}],"user_id":"71051","_id":"15723","language":[{"iso":"eng"}]},{"date_created":"2021-10-08T10:41:52Z","author":[{"full_name":"Jantsch, Evelyn","last_name":"Jantsch","first_name":"Evelyn"},{"first_name":"Christian","last_name":"Weinberger","full_name":"Weinberger, Christian","id":"11848"},{"first_name":"Michael","orcid":"0000-0003-1711-2722","last_name":"Tiemann","full_name":"Tiemann, Michael","id":"23547"},{"full_name":"Koop, Thomas","last_name":"Koop","first_name":"Thomas"}],"date_updated":"2023-03-08T08:31:45Z","doi":"10.1021/acs.jpcc.9b06527","title":"Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores","publication_status":"published","quality_controlled":"1","publication_identifier":{"issn":["1932-7447","1932-7455"]},"citation":{"ieee":"E. Jantsch, C. Weinberger, M. Tiemann, and T. Koop, “Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores,” <i>The Journal of Physical Chemistry C</i>, pp. 24566–24574, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">10.1021/acs.jpcc.9b06527</a>.","chicago":"Jantsch, Evelyn, Christian Weinberger, Michael Tiemann, and Thomas Koop. “Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores.” <i>The Journal of Physical Chemistry C</i>, 2019, 24566–74. <a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">https://doi.org/10.1021/acs.jpcc.9b06527</a>.","ama":"Jantsch E, Weinberger C, Tiemann M, Koop T. Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores. <i>The Journal of Physical Chemistry C</i>. Published online 2019:24566-24574. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">10.1021/acs.jpcc.9b06527</a>","apa":"Jantsch, E., Weinberger, C., Tiemann, M., &#38; Koop, T. (2019). Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores. <i>The Journal of Physical Chemistry C</i>, 24566–24574. <a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">https://doi.org/10.1021/acs.jpcc.9b06527</a>","bibtex":"@article{Jantsch_Weinberger_Tiemann_Koop_2019, title={Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">10.1021/acs.jpcc.9b06527</a>}, journal={The Journal of Physical Chemistry C}, author={Jantsch, Evelyn and Weinberger, Christian and Tiemann, Michael and Koop, Thomas}, year={2019}, pages={24566–24574} }","mla":"Jantsch, Evelyn, et al. “Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores.” <i>The Journal of Physical Chemistry C</i>, 2019, pp. 24566–74, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">10.1021/acs.jpcc.9b06527</a>.","short":"E. Jantsch, C. Weinberger, M. Tiemann, T. Koop, The Journal of Physical Chemistry C (2019) 24566–24574."},"page":"24566-24574","year":"2019","user_id":"23547","department":[{"_id":"35"},{"_id":"2"},{"_id":"307"}],"_id":"25904","language":[{"iso":"eng"}],"article_type":"original","type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","abstract":[{"lang":"eng","text":"We examined the effect of CaCl2 and LiCl on ice melting in mesoporous silica (MCM-41 and SBA-15 silica). For that purpose, we determined the ice melting temperature in pores of various size (pore radii between 1.9 and 11.1 nm) in water and aqueous solutions up to high total solute molality (up to about 12 mol kg–1) using differential scanning calorimetry. We found that both electrolytes reduce the ice melting temperature within the pores. An exception is the melting of ice in the smallest pores, which does not seem to be affected by the presence of solutes, most likely owing to an exclusion of the ions from entering the pores. For all other pores, we observed that the ice melting temperature decreases as a function of pore size and electrolyte concentration. Using thermodynamic considerations as well as additional experimental data we developed a parametrization that can be used to predict the ice melting point as a function of pore size and total solute molality. For that purpose, we extended a formulation of the effective water activity of aqueous solutions under mechanical pressure toward its application in confinement and tested this new parametrization on literature data."}]},{"citation":{"ama":"Schäfer T, Vowinkel S, Breitzke H, Gallei M, Gutmann T. Selective DNP Signal Amplification To Probe Structures of Core–Shell Polymer Hybrid Nanoparticles. <i>Journal of Physical Chemistry C</i>. 2019;123(1):644–652. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b07969\">10.1021/acs.jpcc.8b07969</a>","chicago":"Schäfer, Timmy, Steffen Vowinkel, Hergen Breitzke, Markus Gallei, and Torsten Gutmann. “Selective DNP Signal Amplification To Probe Structures of Core–Shell Polymer Hybrid Nanoparticles.” <i>Journal of Physical Chemistry C</i> 123, no. 1 (2019): 644–652. <a href=\"https://doi.org/10.1021/acs.jpcc.8b07969\">https://doi.org/10.1021/acs.jpcc.8b07969</a>.","ieee":"T. Schäfer, S. Vowinkel, H. Breitzke, M. Gallei, and T. Gutmann, “Selective DNP Signal Amplification To Probe Structures of Core–Shell Polymer Hybrid Nanoparticles,” <i>Journal of Physical Chemistry C</i>, vol. 123, no. 1, pp. 644–652, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b07969\">10.1021/acs.jpcc.8b07969</a>.","mla":"Schäfer, Timmy, et al. “Selective DNP Signal Amplification To Probe Structures of Core–Shell Polymer Hybrid Nanoparticles.” <i>Journal of Physical Chemistry C</i>, vol. 123, no. 1, American Chemical Society, 2019, pp. 644–652, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b07969\">10.1021/acs.jpcc.8b07969</a>.","short":"T. Schäfer, S. Vowinkel, H. Breitzke, M. Gallei, T. Gutmann, Journal of Physical Chemistry C 123 (2019) 644–652.","bibtex":"@article{Schäfer_Vowinkel_Breitzke_Gallei_Gutmann_2019, title={Selective DNP Signal Amplification To Probe Structures of Core–Shell Polymer Hybrid Nanoparticles}, volume={123}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b07969\">10.1021/acs.jpcc.8b07969</a>}, number={1}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Schäfer, Timmy and Vowinkel, Steffen and Breitzke, Hergen and Gallei, Markus and Gutmann, Torsten}, year={2019}, pages={644–652} }","apa":"Schäfer, T., Vowinkel, S., Breitzke, H., Gallei, M., &#38; Gutmann, T. (2019). Selective DNP Signal Amplification To Probe Structures of Core–Shell Polymer Hybrid Nanoparticles. <i>Journal of Physical Chemistry C</i>, <i>123</i>(1), 644–652. <a href=\"https://doi.org/10.1021/acs.jpcc.8b07969\">https://doi.org/10.1021/acs.jpcc.8b07969</a>"},"page":"644–652","intvolume":"       123","year":"2019","issue":"1","publication_identifier":{"issn":["1932-7447"]},"doi":"10.1021/acs.jpcc.8b07969","title":"Selective DNP Signal Amplification To Probe Structures of Core–Shell Polymer Hybrid Nanoparticles","author":[{"last_name":"Schäfer","full_name":"Schäfer, Timmy","first_name":"Timmy"},{"last_name":"Vowinkel","full_name":"Vowinkel, Steffen","first_name":"Steffen"},{"first_name":"Hergen","full_name":"Breitzke, Hergen","last_name":"Breitzke"},{"first_name":"Markus","full_name":"Gallei, Markus","last_name":"Gallei"},{"first_name":"Torsten","last_name":"Gutmann","id":"118165","full_name":"Gutmann, Torsten"}],"date_created":"2026-02-07T16:08:48Z","volume":123,"publisher":"American Chemical Society","date_updated":"2026-02-17T16:13:34Z","status":"public","abstract":[{"text":"An efficient approach for the characterization of core–shell polymer hybrid nanoparticles is presented. Selective signal amplification by dynamic nuclear polarization (DNP) is employed to shed more light on the molecular structure of surface sites and shell of the particles. DNP-enhanced 29Si solid-state NMR is used to clearly prove the core–shell structure of the nanoparticles as well as the success of their functionalization with low amounts of trimethylsiloxy groups. By combination of DNP-enhanced 1H → 29Si and 1H → 13C cross-polarization magic-angle-spinning experiments, differently substituted alkoxysilane moieties, namely, methacryloxypropyltriethoxysilane, 3-methacryloxypropyltriisopropoxysilane, and 3-methacryloxypropyltris(methoxyethoxy)silane, are investigated, revealing various cross-linking capabilities of the particle shell. This knowledge about efficiency of surface functionalization and cross-linking sites strongly influences the application and properties of the core–shell polymer hybrid particles, for instance, as materials for photonic crystals, particle film formation, and coatings. This is of high importance for the design of tailor-made core–shell particle architectures.","lang":"eng"}],"type":"journal_article","publication":"Journal of Physical Chemistry C","extern":"1","language":[{"iso":"eng"}],"user_id":"100715","_id":"64038"},{"intvolume":"       123","page":"4483-4492","citation":{"chicago":"Vollbrecht, Joachim, Christian Wiebeler, Harald Bock, Stefan Schumacher, and Heinz-Siegfried Kitzerow. “Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis.” <i>The Journal of Physical Chemistry C</i> 123, no. 7 (2019): 4483–92. <a href=\"https://doi.org/10.1021/acs.jpcc.8b10730\">https://doi.org/10.1021/acs.jpcc.8b10730</a>.","ieee":"J. Vollbrecht, C. Wiebeler, H. Bock, S. Schumacher, and H.-S. Kitzerow, “Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis,” <i>The Journal of Physical Chemistry C</i>, vol. 123, no. 7, pp. 4483–4492, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b10730\">10.1021/acs.jpcc.8b10730</a>.","ama":"Vollbrecht J, Wiebeler C, Bock H, Schumacher S, Kitzerow H-S. Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis. <i>The Journal of Physical Chemistry C</i>. 2019;123(7):4483-4492. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b10730\">10.1021/acs.jpcc.8b10730</a>","apa":"Vollbrecht, J., Wiebeler, C., Bock, H., Schumacher, S., &#38; Kitzerow, H.-S. (2019). Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis. <i>The Journal of Physical Chemistry C</i>, <i>123</i>(7), 4483–4492. <a href=\"https://doi.org/10.1021/acs.jpcc.8b10730\">https://doi.org/10.1021/acs.jpcc.8b10730</a>","bibtex":"@article{Vollbrecht_Wiebeler_Bock_Schumacher_Kitzerow_2019, title={Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis}, volume={123}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b10730\">10.1021/acs.jpcc.8b10730</a>}, number={7}, journal={The Journal of Physical Chemistry C}, author={Vollbrecht, Joachim and Wiebeler, Christian and Bock, Harald and Schumacher, Stefan and Kitzerow, Heinz-Siegfried}, year={2019}, pages={4483–4492} }","short":"J. Vollbrecht, C. Wiebeler, H. Bock, S. Schumacher, H.-S. Kitzerow, The Journal of Physical Chemistry C 123 (2019) 4483–4492.","mla":"Vollbrecht, Joachim, et al. “Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis.” <i>The Journal of Physical Chemistry C</i>, vol. 123, no. 7, 2019, pp. 4483–92, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b10730\">10.1021/acs.jpcc.8b10730</a>."},"year":"2019","issue":"7","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","doi":"10.1021/acs.jpcc.8b10730","title":"Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis","volume":123,"author":[{"first_name":"Joachim","last_name":"Vollbrecht","full_name":"Vollbrecht, Joachim"},{"first_name":"Christian","full_name":"Wiebeler, Christian","last_name":"Wiebeler"},{"first_name":"Harald","full_name":"Bock, Harald","last_name":"Bock"},{"first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271"},{"last_name":"Kitzerow","full_name":"Kitzerow, Heinz-Siegfried","id":"254","first_name":"Heinz-Siegfried"}],"date_created":"2019-09-19T13:36:01Z","date_updated":"2025-12-05T14:29:56Z","status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"313"},{"_id":"230"},{"_id":"35"},{"_id":"27"},{"_id":"2"}],"user_id":"16199","_id":"13343","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"year":"2018","citation":{"bibtex":"@article{Badalov_Yagmurcukardes_Peeters_Sahin_2018, title={Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b07353\">10.1021/acs.jpcc.8b07353</a>}, journal={The Journal of Physical Chemistry C}, author={Badalov, S. V. and Yagmurcukardes, M. and Peeters, F. M. and Sahin, H.}, year={2018}, pages={28302–28309} }","mla":"Badalov, S. V., et al. “Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation.” <i>The Journal of Physical Chemistry C</i>, 2018, pp. 28302–09, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b07353\">10.1021/acs.jpcc.8b07353</a>.","short":"S.V. Badalov, M. Yagmurcukardes, F.M. Peeters, H. Sahin, The Journal of Physical Chemistry C (2018) 28302–28309.","apa":"Badalov, S. V., Yagmurcukardes, M., Peeters, F. M., &#38; Sahin, H. (2018). Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation. <i>The Journal of Physical Chemistry C</i>, 28302–28309. <a href=\"https://doi.org/10.1021/acs.jpcc.8b07353\">https://doi.org/10.1021/acs.jpcc.8b07353</a>","ama":"Badalov SV, Yagmurcukardes M, Peeters FM, Sahin H. Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation. <i>The Journal of Physical Chemistry C</i>. 2018:28302-28309. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b07353\">10.1021/acs.jpcc.8b07353</a>","ieee":"S. V. Badalov, M. Yagmurcukardes, F. M. Peeters, and H. Sahin, “Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation,” <i>The Journal of Physical Chemistry C</i>, pp. 28302–28309, 2018.","chicago":"Badalov, S. V., M. Yagmurcukardes, F. M. Peeters, and H. Sahin. “Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation.” <i>The Journal of Physical Chemistry C</i>, 2018, 28302–9. <a href=\"https://doi.org/10.1021/acs.jpcc.8b07353\">https://doi.org/10.1021/acs.jpcc.8b07353</a>."},"page":"28302-28309","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"title":"Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation","doi":"10.1021/acs.jpcc.8b07353","date_updated":"2022-01-06T06:54:00Z","date_created":"2020-09-09T15:53:54Z","author":[{"first_name":"S. V.","full_name":"Badalov, S. V.","last_name":"Badalov"},{"last_name":"Yagmurcukardes","full_name":"Yagmurcukardes, M.","first_name":"M."},{"first_name":"F. M.","last_name":"Peeters","full_name":"Peeters, F. M."},{"last_name":"Sahin","full_name":"Sahin, H.","first_name":"H."}],"status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry C","extern":"1","language":[{"iso":"eng"}],"_id":"19214","user_id":"78800"},{"volume":122,"author":[{"first_name":"Bernhard","full_name":"Atorf, Bernhard","last_name":"Atorf"},{"full_name":"Rasouli, Hoda","last_name":"Rasouli","first_name":"Hoda"},{"first_name":"Holger","last_name":"Mühlenbernd","full_name":"Mühlenbernd, Holger"},{"first_name":"Bernhard J.","full_name":"Reineke, Bernhard J.","last_name":"Reineke"},{"id":"30525","full_name":"Zentgraf, Thomas","last_name":"Zentgraf","orcid":"0000-0002-8662-1101","first_name":"Thomas"},{"last_name":"Kitzerow","full_name":"Kitzerow, Heinz-Siegfried","id":"254","first_name":"Heinz-Siegfried"}],"date_created":"2018-03-23T13:12:39Z","publisher":"American Chemical Society (ACS)","date_updated":"2023-01-10T13:17:01Z","doi":"10.1021/acs.jpcc.7b12609","title":"Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer","issue":"8","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","intvolume":"       122","page":"4600-4606","citation":{"apa":"Atorf, B., Rasouli, H., Mühlenbernd, H., Reineke, B. J., Zentgraf, T., &#38; Kitzerow, H.-S. (2018). Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer. <i>The Journal of Physical Chemistry C</i>, <i>122</i>(8), 4600–4606. <a href=\"https://doi.org/10.1021/acs.jpcc.7b12609\">https://doi.org/10.1021/acs.jpcc.7b12609</a>","short":"B. Atorf, H. Rasouli, H. Mühlenbernd, B.J. Reineke, T. Zentgraf, H.-S. Kitzerow, The Journal of Physical Chemistry C 122 (2018) 4600–4606.","mla":"Atorf, Bernhard, et al. “Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer.” <i>The Journal of Physical Chemistry C</i>, vol. 122, no. 8, American Chemical Society (ACS), 2018, pp. 4600–06, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b12609\">10.1021/acs.jpcc.7b12609</a>.","bibtex":"@article{Atorf_Rasouli_Mühlenbernd_Reineke_Zentgraf_Kitzerow_2018, title={Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer}, volume={122}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.7b12609\">10.1021/acs.jpcc.7b12609</a>}, number={8}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Atorf, Bernhard and Rasouli, Hoda and Mühlenbernd, Holger and Reineke, Bernhard J. and Zentgraf, Thomas and Kitzerow, Heinz-Siegfried}, year={2018}, pages={4600–4606} }","ama":"Atorf B, Rasouli H, Mühlenbernd H, Reineke BJ, Zentgraf T, Kitzerow H-S. Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer. <i>The Journal of Physical Chemistry C</i>. 2018;122(8):4600-4606. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b12609\">10.1021/acs.jpcc.7b12609</a>","ieee":"B. Atorf, H. Rasouli, H. Mühlenbernd, B. J. Reineke, T. Zentgraf, and H.-S. Kitzerow, “Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer,” <i>The Journal of Physical Chemistry C</i>, vol. 122, no. 8, pp. 4600–4606, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.7b12609\">10.1021/acs.jpcc.7b12609</a>.","chicago":"Atorf, Bernhard, Hoda Rasouli, Holger Mühlenbernd, Bernhard J. Reineke, Thomas Zentgraf, and Heinz-Siegfried Kitzerow. “Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer.” <i>The Journal of Physical Chemistry C</i> 122, no. 8 (2018): 4600–4606. <a href=\"https://doi.org/10.1021/acs.jpcc.7b12609\">https://doi.org/10.1021/acs.jpcc.7b12609</a>."},"year":"2018","department":[{"_id":"15"},{"_id":"230"},{"_id":"313"}],"user_id":"14931","_id":"1764","language":[{"iso":"eng"}],"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public"},{"status":"public","abstract":[{"lang":"eng","text":"The behavior of mixtures of 1-octanol with water with different molar ratios confined inside the mesoporous silica SBA-15 was investigated by a combination of solid-state NMR spectroscopy and molecular dynamics (MD) simulations. Two-dimensional H-1-Si-29 FSLG-HET-COR NMR spectra revealed the orientation of 1-octanol relative to the pore walls. These arrangements are in good agreement with the preferred structures found by MD. In addition, MD simulations also shed light on molecular orientations and interactions in the pore center region, which are not resolvable by solid-state NMR."}],"publication":"Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"extern":"1","user_id":"100715","_id":"63999","page":"19540–19550","intvolume":"       122","citation":{"ama":"Kumari B, Brodrecht M, Breitzke H, et al. Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study. <i>Journal of Physical Chemistry C</i>. 2018;122(34):19540–19550. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b04745\">10.1021/acs.jpcc.8b04745</a>","ieee":"B. Kumari <i>et al.</i>, “Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study,” <i>Journal of Physical Chemistry C</i>, vol. 122, no. 34, pp. 19540–19550, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b04745\">10.1021/acs.jpcc.8b04745</a>.","chicago":"Kumari, B., M. Brodrecht, H. Breitzke, M. Werner, B. Grunberg, H. H. Limbach, S. Forg, et al. “Mixtures of Alcohols and Water Confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study.” <i>Journal of Physical Chemistry C</i> 122, no. 34 (2018): 19540–19550. <a href=\"https://doi.org/10.1021/acs.jpcc.8b04745\">https://doi.org/10.1021/acs.jpcc.8b04745</a>.","bibtex":"@article{Kumari_Brodrecht_Breitzke_Werner_Grunberg_Limbach_Forg_Sanjon_Drossel_Gutmann_et al._2018, title={Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study}, volume={122}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b04745\">10.1021/acs.jpcc.8b04745</a>}, number={34}, journal={Journal of Physical Chemistry C}, author={Kumari, B. and Brodrecht, M. and Breitzke, H. and Werner, M. and Grunberg, B. and Limbach, H. H. and Forg, S. and Sanjon, E. P. and Drossel, B. and Gutmann, Torsten and et al.}, year={2018}, pages={19540–19550} }","mla":"Kumari, B., et al. “Mixtures of Alcohols and Water Confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study.” <i>Journal of Physical Chemistry C</i>, vol. 122, no. 34, 2018, pp. 19540–19550, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b04745\">10.1021/acs.jpcc.8b04745</a>.","short":"B. Kumari, M. Brodrecht, H. Breitzke, M. Werner, B. Grunberg, H.H. Limbach, S. Forg, E.P. Sanjon, B. Drossel, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 122 (2018) 19540–19550.","apa":"Kumari, B., Brodrecht, M., Breitzke, H., Werner, M., Grunberg, B., Limbach, H. H., Forg, S., Sanjon, E. P., Drossel, B., Gutmann, T., &#38; Buntkowsky, G. (2018). Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study. <i>Journal of Physical Chemistry C</i>, <i>122</i>(34), 19540–19550. <a href=\"https://doi.org/10.1021/acs.jpcc.8b04745\">https://doi.org/10.1021/acs.jpcc.8b04745</a>"},"year":"2018","issue":"34","publication_identifier":{"issn":["1932-7447"]},"doi":"10.1021/acs.jpcc.8b04745","title":"Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study","volume":122,"date_created":"2026-02-07T15:51:48Z","author":[{"first_name":"B.","last_name":"Kumari","full_name":"Kumari, B."},{"full_name":"Brodrecht, M.","last_name":"Brodrecht","first_name":"M."},{"full_name":"Breitzke, H.","last_name":"Breitzke","first_name":"H."},{"last_name":"Werner","full_name":"Werner, M.","first_name":"M."},{"full_name":"Grunberg, B.","last_name":"Grunberg","first_name":"B."},{"full_name":"Limbach, H. H.","last_name":"Limbach","first_name":"H. H."},{"first_name":"S.","last_name":"Forg","full_name":"Forg, S."},{"last_name":"Sanjon","full_name":"Sanjon, E. P.","first_name":"E. P."},{"first_name":"B.","last_name":"Drossel","full_name":"Drossel, B."},{"last_name":"Gutmann","full_name":"Gutmann, Torsten","id":"118165","first_name":"Torsten"},{"full_name":"Buntkowsky, G.","last_name":"Buntkowsky","first_name":"G."}],"date_updated":"2026-02-17T16:15:56Z"},{"publisher":"American Chemical Society","date_updated":"2026-02-17T16:18:45Z","date_created":"2026-02-07T09:08:25Z","author":[{"first_name":"Yuan","full_name":"Cao, Yuan","last_name":"Cao"},{"last_name":"Zhao","full_name":"Zhao, Li","first_name":"Li"},{"first_name":"Torsten","id":"118165","full_name":"Gutmann, Torsten","last_name":"Gutmann"},{"first_name":"Yeping","last_name":"Xu","full_name":"Xu, Yeping"},{"full_name":"Dong, Lin","last_name":"Dong","first_name":"Lin"},{"first_name":"Gerd","last_name":"Buntkowsky","full_name":"Buntkowsky, Gerd"},{"last_name":"Gao","full_name":"Gao, Fei","first_name":"Fei"}],"volume":122,"title":"Getting Insights into the Influence of Crystal Plane Effect of Shaped Ceria on Its Catalytic Performances","doi":"10.1021/acs.jpcc.8b06138","publication_identifier":{"issn":["1932-7447"]},"issue":"35","year":"2018","citation":{"apa":"Cao, Y., Zhao, L., Gutmann, T., Xu, Y., Dong, L., Buntkowsky, G., &#38; Gao, F. (2018). Getting Insights into the Influence of Crystal Plane Effect of Shaped Ceria on Its Catalytic Performances. <i>Journal of Physical Chemistry C</i>, <i>122</i>(35), 20402–20409. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06138\">https://doi.org/10.1021/acs.jpcc.8b06138</a>","mla":"Cao, Yuan, et al. “Getting Insights into the Influence of Crystal Plane Effect of Shaped Ceria on Its Catalytic Performances.” <i>Journal of Physical Chemistry C</i>, vol. 122, no. 35, American Chemical Society, 2018, pp. 20402–20409, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06138\">10.1021/acs.jpcc.8b06138</a>.","short":"Y. Cao, L. Zhao, T. Gutmann, Y. Xu, L. Dong, G. Buntkowsky, F. Gao, Journal of Physical Chemistry C 122 (2018) 20402–20409.","bibtex":"@article{Cao_Zhao_Gutmann_Xu_Dong_Buntkowsky_Gao_2018, title={Getting Insights into the Influence of Crystal Plane Effect of Shaped Ceria on Its Catalytic Performances}, volume={122}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b06138\">10.1021/acs.jpcc.8b06138</a>}, number={35}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Cao, Yuan and Zhao, Li and Gutmann, Torsten and Xu, Yeping and Dong, Lin and Buntkowsky, Gerd and Gao, Fei}, year={2018}, pages={20402–20409} }","ama":"Cao Y, Zhao L, Gutmann T, et al. Getting Insights into the Influence of Crystal Plane Effect of Shaped Ceria on Its Catalytic Performances. <i>Journal of Physical Chemistry C</i>. 2018;122(35):20402–20409. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06138\">10.1021/acs.jpcc.8b06138</a>","chicago":"Cao, Yuan, Li Zhao, Torsten Gutmann, Yeping Xu, Lin Dong, Gerd Buntkowsky, and Fei Gao. “Getting Insights into the Influence of Crystal Plane Effect of Shaped Ceria on Its Catalytic Performances.” <i>Journal of Physical Chemistry C</i> 122, no. 35 (2018): 20402–20409. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06138\">https://doi.org/10.1021/acs.jpcc.8b06138</a>.","ieee":"Y. Cao <i>et al.</i>, “Getting Insights into the Influence of Crystal Plane Effect of Shaped Ceria on Its Catalytic Performances,” <i>Journal of Physical Chemistry C</i>, vol. 122, no. 35, pp. 20402–20409, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b06138\">10.1021/acs.jpcc.8b06138</a>."},"page":"20402–20409","intvolume":"       122","_id":"63938","user_id":"100715","extern":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"Journal of Physical Chemistry C","status":"public"},{"extern":"1","language":[{"iso":"eng"}],"_id":"63926","user_id":"100715","abstract":[{"lang":"eng","text":"Synthesis of novel trityl-nitroxyl biradicals and their performance as polarization agents in DNP-enhanced solid-state MAS NMR spectroscopy is presented. Signal enhancements in H-1, H-1 -{\\textgreater} C-13 CP MAS, and C-13 MAS experiments obtained with these radicals dissolved in 1,1,2,2-tetrachloroethane (TCE) solution are compared with the enhancements obtained from TCE solutions of binitroxyl radicals. The signal enhancements are correlated with the distance between the radical centers of the biradicals, as determined by theoretical structure calculations. Some of the biradical TCE solutions display direct-channel resonances in C-13 MAS experiments as well as indirect channel resonances induced via the proton spin reservoir. Differential scanning calorimetry reveals that only these solutions do not form any solid crystalline phases upon rapid cooling, suggesting that molecular motions needed for polarization transfer from radicals to C-13 via the proton spin reservoir remain active at the experimental low temperatures of nominal 120 K. DNP magnetic field sweep enhancement profiles for selected new biradicals are presented as well. These indicate that the DNP transfer is dominated by the cross-effect mechanism."}],"status":"public","type":"journal_article","publication":"Journal of Physical Chemistry C","title":"Novel Biradicals for Direct Excitation Highfield Dynamic Nuclear Polarization","doi":"10.1021/acs.jpcc.8b02570","date_updated":"2026-02-17T16:19:13Z","author":[{"last_name":"Bothe","full_name":"Bothe, S.","first_name":"S."},{"first_name":"J.","last_name":"Nowag","full_name":"Nowag, J."},{"last_name":"Klimavicius","full_name":"Klimavicius, V.","first_name":"V."},{"full_name":"Hoffmann, M.","last_name":"Hoffmann","first_name":"M."},{"first_name":"T. I.","full_name":"Troitskaya, T. I.","last_name":"Troitskaya"},{"full_name":"Amosov, E. V.","last_name":"Amosov","first_name":"E. V."},{"first_name":"V. M.","last_name":"Tormyshev","full_name":"Tormyshev, V. M."},{"last_name":"Kirilyuk","full_name":"Kirilyuk, I.","first_name":"I."},{"last_name":"Taratayko","full_name":"Taratayko, A.","first_name":"A."},{"full_name":"Kuzhelev, A.","last_name":"Kuzhelev","first_name":"A."},{"last_name":"Parkhomenko","full_name":"Parkhomenko, D.","first_name":"D."},{"first_name":"E.","full_name":"Bagryanskaya, E.","last_name":"Bagryanskaya"},{"id":"118165","full_name":"Gutmann, Torsten","last_name":"Gutmann","first_name":"Torsten"},{"last_name":"Buntkowsky","full_name":"Buntkowsky, G.","first_name":"G."}],"date_created":"2026-02-07T08:59:17Z","volume":122,"year":"2018","citation":{"ama":"Bothe S, Nowag J, Klimavicius V, et al. Novel Biradicals for Direct Excitation Highfield Dynamic Nuclear Polarization. <i>Journal of Physical Chemistry C</i>. 2018;122(21):11422–11432. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b02570\">10.1021/acs.jpcc.8b02570</a>","ieee":"S. Bothe <i>et al.</i>, “Novel Biradicals for Direct Excitation Highfield Dynamic Nuclear Polarization,” <i>Journal of Physical Chemistry C</i>, vol. 122, no. 21, pp. 11422–11432, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b02570\">10.1021/acs.jpcc.8b02570</a>.","chicago":"Bothe, S., J. Nowag, V. Klimavicius, M. Hoffmann, T. I. Troitskaya, E. V. Amosov, V. M. Tormyshev, et al. “Novel Biradicals for Direct Excitation Highfield Dynamic Nuclear Polarization.” <i>Journal of Physical Chemistry C</i> 122, no. 21 (2018): 11422–11432. <a href=\"https://doi.org/10.1021/acs.jpcc.8b02570\">https://doi.org/10.1021/acs.jpcc.8b02570</a>.","mla":"Bothe, S., et al. “Novel Biradicals for Direct Excitation Highfield Dynamic Nuclear Polarization.” <i>Journal of Physical Chemistry C</i>, vol. 122, no. 21, 2018, pp. 11422–11432, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b02570\">10.1021/acs.jpcc.8b02570</a>.","short":"S. Bothe, J. Nowag, V. Klimavicius, M. Hoffmann, T.I. Troitskaya, E.V. Amosov, V.M. Tormyshev, I. Kirilyuk, A. Taratayko, A. Kuzhelev, D. Parkhomenko, E. Bagryanskaya, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 122 (2018) 11422–11432.","bibtex":"@article{Bothe_Nowag_Klimavicius_Hoffmann_Troitskaya_Amosov_Tormyshev_Kirilyuk_Taratayko_Kuzhelev_et al._2018, title={Novel Biradicals for Direct Excitation Highfield Dynamic Nuclear Polarization}, volume={122}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b02570\">10.1021/acs.jpcc.8b02570</a>}, number={21}, journal={Journal of Physical Chemistry C}, author={Bothe, S. and Nowag, J. and Klimavicius, V. and Hoffmann, M. and Troitskaya, T. I. and Amosov, E. V. and Tormyshev, V. M. and Kirilyuk, I. and Taratayko, A. and Kuzhelev, A. and et al.}, year={2018}, pages={11422–11432} }","apa":"Bothe, S., Nowag, J., Klimavicius, V., Hoffmann, M., Troitskaya, T. I., Amosov, E. V., Tormyshev, V. M., Kirilyuk, I., Taratayko, A., Kuzhelev, A., Parkhomenko, D., Bagryanskaya, E., Gutmann, T., &#38; Buntkowsky, G. (2018). Novel Biradicals for Direct Excitation Highfield Dynamic Nuclear Polarization. <i>Journal of Physical Chemistry C</i>, <i>122</i>(21), 11422–11432. <a href=\"https://doi.org/10.1021/acs.jpcc.8b02570\">https://doi.org/10.1021/acs.jpcc.8b02570</a>"},"intvolume":"       122","page":"11422–11432","publication_identifier":{"issn":["1932-7447"]},"issue":"21"},{"user_id":"70093","_id":"26106","language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","abstract":[{"text":"We study the variation of the adhesion forces between wet TiO2 nanoparticles as a function of their size and the ambient relative humidity. Combining all-atom molecular dynamics and capillary simulations we demonstrate that the linear scaling of the interparticle forces with the particle diameter, well established for microscopic and macroscopic particles, can be extended down to diameters of a few nm. At this size scale, however, the molecular nature of the water adsorbates dictates the adhesion forces both via solvation effects and influencing parameters of analytical capillary models such as the equilibrium particle–particle separation distance and the water/particle contact angle. Moreover, the water surface tension becomes considerably larger than the macroscopic bulk value due to combined effects of thin-film confinement and tight curvature, in a way that strongly depends on humidity and particle size. Taking these effects into proper account, classical capillary equations can be used to predict the interparticle forces even of the smallest particles considered here (4 nm), although the circular approximation fails to reproduce the distance at which the water meniscus breaks. Finally, the transition between the dominating effects at the nanoscopic scale and conventional capillary theory valid at microscopic size scales can be only rationalized if the presence of roughness asperities on the surface of the large particles is explicitly taken into account.","lang":"eng"}],"date_created":"2021-10-13T13:31:20Z","author":[{"last_name":"Laube","full_name":"Laube, Jens","first_name":"Jens"},{"last_name":"Dörmann","full_name":"Dörmann, Michael","first_name":"Michael"},{"id":"464","full_name":"Schmid, Hans-Joachim","last_name":"Schmid","first_name":"Hans-Joachim"},{"first_name":"Lutz","full_name":"Mädler, Lutz","last_name":"Mädler"},{"full_name":"Colombi Ciacchi, Lucio","last_name":"Colombi Ciacchi","first_name":"Lucio"}],"date_updated":"2022-01-06T06:57:16Z","doi":"10.1021/acs.jpcc.7b05655","title":"Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"citation":{"mla":"Laube, Jens, et al. “Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity.” <i>The Journal of Physical Chemistry C</i>, 2017, pp. 15294–303, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b05655\">10.1021/acs.jpcc.7b05655</a>.","bibtex":"@article{Laube_Dörmann_Schmid_Mädler_Colombi Ciacchi_2017, title={Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.7b05655\">10.1021/acs.jpcc.7b05655</a>}, journal={The Journal of Physical Chemistry C}, author={Laube, Jens and Dörmann, Michael and Schmid, Hans-Joachim and Mädler, Lutz and Colombi Ciacchi, Lucio}, year={2017}, pages={15294–15303} }","short":"J. Laube, M. Dörmann, H.-J. Schmid, L. Mädler, L. Colombi Ciacchi, The Journal of Physical Chemistry C (2017) 15294–15303.","apa":"Laube, J., Dörmann, M., Schmid, H.-J., Mädler, L., &#38; Colombi Ciacchi, L. (2017). Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity. <i>The Journal of Physical Chemistry C</i>, 15294–15303. <a href=\"https://doi.org/10.1021/acs.jpcc.7b05655\">https://doi.org/10.1021/acs.jpcc.7b05655</a>","ieee":"J. Laube, M. Dörmann, H.-J. Schmid, L. Mädler, and L. Colombi Ciacchi, “Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity,” <i>The Journal of Physical Chemistry C</i>, pp. 15294–15303, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.7b05655\">10.1021/acs.jpcc.7b05655</a>.","chicago":"Laube, Jens, Michael Dörmann, Hans-Joachim Schmid, Lutz Mädler, and Lucio Colombi Ciacchi. “Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity.” <i>The Journal of Physical Chemistry C</i>, 2017, 15294–303. <a href=\"https://doi.org/10.1021/acs.jpcc.7b05655\">https://doi.org/10.1021/acs.jpcc.7b05655</a>.","ama":"Laube J, Dörmann M, Schmid H-J, Mädler L, Colombi Ciacchi L. Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity. <i>The Journal of Physical Chemistry C</i>. Published online 2017:15294-15303. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b05655\">10.1021/acs.jpcc.7b05655</a>"},"page":"15294-15303","year":"2017"},{"user_id":"100715","_id":"64048","extern":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"Journal of Physical Chemistry C","status":"public","author":[{"full_name":"Thankamony, Aany S. L.","last_name":"Thankamony","first_name":"Aany S. L."},{"full_name":"Knoche, Stefan","last_name":"Knoche","first_name":"Stefan"},{"full_name":"Bothe, Sarah","last_name":"Bothe","first_name":"Sarah"},{"last_name":"Drochner","full_name":"Drochner, Alfons","first_name":"Alfons"},{"first_name":"Anil P.","full_name":"Jagtap, Anil P.","last_name":"Jagtap"},{"first_name":"Snorri Th","full_name":"Sigurdsson, Snorri Th","last_name":"Sigurdsson"},{"first_name":"Herbert","last_name":"Vogel","full_name":"Vogel, Herbert"},{"last_name":"Etzold","full_name":"Etzold, Bastian J. M.","first_name":"Bastian J. M."},{"last_name":"Gutmann","id":"118165","full_name":"Gutmann, Torsten","first_name":"Torsten"},{"first_name":"Gerd","last_name":"Buntkowsky","full_name":"Buntkowsky, Gerd"}],"date_created":"2026-02-07T16:13:02Z","volume":121,"publisher":"American Chemical Society","date_updated":"2026-02-17T16:13:04Z","doi":"10.1021/acs.jpcc.7b06761","title":"Characterization of V–Mo–W Mixed Oxide Catalyst Surface Species by 51V Solid-State Dynamic Nuclear Polarization NMR","issue":"38","publication_identifier":{"issn":["1932-7447"]},"citation":{"mla":"Thankamony, Aany S. L., et al. “Characterization of V–Mo–W Mixed Oxide Catalyst Surface Species by 51V Solid-State Dynamic Nuclear Polarization NMR.” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 38, American Chemical Society, 2017, pp. 20857–20864, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b06761\">10.1021/acs.jpcc.7b06761</a>.","bibtex":"@article{Thankamony_Knoche_Bothe_Drochner_Jagtap_Sigurdsson_Vogel_Etzold_Gutmann_Buntkowsky_2017, title={Characterization of V–Mo–W Mixed Oxide Catalyst Surface Species by 51V Solid-State Dynamic Nuclear Polarization NMR}, volume={121}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.7b06761\">10.1021/acs.jpcc.7b06761</a>}, number={38}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Thankamony, Aany S. L. and Knoche, Stefan and Bothe, Sarah and Drochner, Alfons and Jagtap, Anil P. and Sigurdsson, Snorri Th and Vogel, Herbert and Etzold, Bastian J. M. and Gutmann, Torsten and Buntkowsky, Gerd}, year={2017}, pages={20857–20864} }","short":"A.S.L. Thankamony, S. Knoche, S. Bothe, A. Drochner, A.P. Jagtap, S.T. Sigurdsson, H. Vogel, B.J.M. Etzold, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 121 (2017) 20857–20864.","apa":"Thankamony, A. S. L., Knoche, S., Bothe, S., Drochner, A., Jagtap, A. P., Sigurdsson, S. T., Vogel, H., Etzold, B. J. M., Gutmann, T., &#38; Buntkowsky, G. (2017). Characterization of V–Mo–W Mixed Oxide Catalyst Surface Species by 51V Solid-State Dynamic Nuclear Polarization NMR. <i>Journal of Physical Chemistry C</i>, <i>121</i>(38), 20857–20864. <a href=\"https://doi.org/10.1021/acs.jpcc.7b06761\">https://doi.org/10.1021/acs.jpcc.7b06761</a>","ieee":"A. S. L. Thankamony <i>et al.</i>, “Characterization of V–Mo–W Mixed Oxide Catalyst Surface Species by 51V Solid-State Dynamic Nuclear Polarization NMR,” <i>Journal of Physical Chemistry C</i>, vol. 121, no. 38, pp. 20857–20864, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.7b06761\">10.1021/acs.jpcc.7b06761</a>.","chicago":"Thankamony, Aany S. L., Stefan Knoche, Sarah Bothe, Alfons Drochner, Anil P. Jagtap, Snorri Th Sigurdsson, Herbert Vogel, Bastian J. M. Etzold, Torsten Gutmann, and Gerd Buntkowsky. “Characterization of V–Mo–W Mixed Oxide Catalyst Surface Species by 51V Solid-State Dynamic Nuclear Polarization NMR.” <i>Journal of Physical Chemistry C</i> 121, no. 38 (2017): 20857–20864. <a href=\"https://doi.org/10.1021/acs.jpcc.7b06761\">https://doi.org/10.1021/acs.jpcc.7b06761</a>.","ama":"Thankamony ASL, Knoche S, Bothe S, et al. Characterization of V–Mo–W Mixed Oxide Catalyst Surface Species by 51V Solid-State Dynamic Nuclear Polarization NMR. <i>Journal of Physical Chemistry C</i>. 2017;121(38):20857–20864. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.7b06761\">10.1021/acs.jpcc.7b06761</a>"},"intvolume":"       121","page":"20857–20864","year":"2017"}]