--- _id: '59842' author: - first_name: Linda full_name: Kothe, Linda last_name: Kothe - first_name: Marvin full_name: Kloß, Marvin last_name: Kloß - first_name: Tobias full_name: Wagner, Tobias last_name: Wagner - first_name: Marc full_name: Wengenroth, Marc last_name: Wengenroth - first_name: Michael full_name: Poeplau, Michael last_name: Poeplau - first_name: Stephan full_name: Ester, Stephan last_name: Ester - first_name: Michael full_name: Tiemann, Michael id: '23547' last_name: Tiemann orcid: 0000-0003-1711-2722 citation: ama: Kothe L, Kloß M, Wagner T, et al. Temperature Studies of Zinc Tin Oxide Photoluminescence for Optical O2 Sensing. The Journal of Physical Chemistry C. 2025;129(19):9239-9245. doi:10.1021/acs.jpcc.5c01678 apa: Kothe, L., Kloß, M., Wagner, T., Wengenroth, M., Poeplau, M., Ester, S., & Tiemann, M. (2025). Temperature Studies of Zinc Tin Oxide Photoluminescence for Optical O2 Sensing. The Journal of Physical Chemistry C, 129(19), 9239–9245. https://doi.org/10.1021/acs.jpcc.5c01678 bibtex: '@article{Kothe_Kloß_Wagner_Wengenroth_Poeplau_Ester_Tiemann_2025, title={Temperature Studies of Zinc Tin Oxide Photoluminescence for Optical O2 Sensing}, volume={129}, DOI={10.1021/acs.jpcc.5c01678}, number={19}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Kothe, Linda and Kloß, Marvin and Wagner, Tobias and Wengenroth, Marc and Poeplau, Michael and Ester, Stephan and Tiemann, Michael}, year={2025}, pages={9239–9245} }' chicago: 'Kothe, Linda, Marvin Kloß, Tobias Wagner, Marc Wengenroth, Michael Poeplau, Stephan Ester, and Michael Tiemann. “Temperature Studies of Zinc Tin Oxide Photoluminescence for Optical O2 Sensing.” The Journal of Physical Chemistry C 129, no. 19 (2025): 9239–45. https://doi.org/10.1021/acs.jpcc.5c01678.' ieee: 'L. Kothe et al., “Temperature Studies of Zinc Tin Oxide Photoluminescence for Optical O2 Sensing,” The Journal of Physical Chemistry C, vol. 129, no. 19, pp. 9239–9245, 2025, doi: 10.1021/acs.jpcc.5c01678.' mla: Kothe, Linda, et al. “Temperature Studies of Zinc Tin Oxide Photoluminescence for Optical O2 Sensing.” The Journal of Physical Chemistry C, vol. 129, no. 19, American Chemical Society (ACS), 2025, pp. 9239–45, doi:10.1021/acs.jpcc.5c01678. short: L. Kothe, M. Kloß, T. Wagner, M. Wengenroth, M. Poeplau, S. Ester, M. Tiemann, The Journal of Physical Chemistry C 129 (2025) 9239–9245. date_created: 2025-05-07T12:15:41Z date_updated: 2025-05-16T06:16:18Z department: - _id: '35' - _id: '2' - _id: '307' doi: 10.1021/acs.jpcc.5c01678 intvolume: ' 129' issue: '19' language: - iso: eng page: 9239-9245 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) quality_controlled: '1' status: public title: Temperature Studies of Zinc Tin Oxide Photoluminescence for Optical O2 Sensing type: journal_article user_id: '23547' volume: 129 year: '2025' ... --- _id: '52534' author: - first_name: Fabian full_name: Bauch, Fabian id: '61389' last_name: Bauch orcid: 0009-0008-6279-077X - first_name: Chuan-Ding full_name: Dong, Chuan-Ding id: '67188' last_name: Dong - first_name: Stefan full_name: Schumacher, Stefan id: '27271' last_name: Schumacher orcid: 0000-0003-4042-4951 citation: ama: Bauch F, Dong C-D, Schumacher S. Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers. The Journal of Physical Chemistry C. 2024;128(8):3525-3532. doi:10.1021/acs.jpcc.3c07513 apa: Bauch, F., Dong, C.-D., & Schumacher, S. (2024). Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers. The Journal of Physical Chemistry C, 128(8), 3525–3532. https://doi.org/10.1021/acs.jpcc.3c07513 bibtex: '@article{Bauch_Dong_Schumacher_2024, title={Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers}, volume={128}, DOI={10.1021/acs.jpcc.3c07513}, number={8}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}, year={2024}, pages={3525–3532} }' chicago: 'Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers.” The Journal of Physical Chemistry C 128, no. 8 (2024): 3525–32. https://doi.org/10.1021/acs.jpcc.3c07513.' ieee: 'F. Bauch, C.-D. Dong, and S. Schumacher, “Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers,” The Journal of Physical Chemistry C, vol. 128, no. 8, pp. 3525–3532, 2024, doi: 10.1021/acs.jpcc.3c07513.' mla: Bauch, Fabian, et al. “Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers.” The Journal of Physical Chemistry C, vol. 128, no. 8, American Chemical Society (ACS), 2024, pp. 3525–32, doi:10.1021/acs.jpcc.3c07513. short: F. Bauch, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 128 (2024) 3525–3532. date_created: 2024-03-13T12:23:15Z date_updated: 2024-03-14T09:27:57Z department: - _id: '35' - _id: '15' doi: 10.1021/acs.jpcc.3c07513 intvolume: ' 128' issue: '8' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 3525-3532 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers type: journal_article user_id: '61389' volume: 128 year: '2024' ... --- _id: '61259' author: - first_name: Fabian full_name: Bauch, Fabian last_name: Bauch - first_name: Chuan-Ding full_name: Dong, Chuan-Ding last_name: Dong - first_name: Stefan full_name: Schumacher, Stefan id: '27271' last_name: Schumacher orcid: 0000-0003-4042-4951 citation: ama: Bauch F, Dong C-D, Schumacher S. Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers. The Journal of Physical Chemistry C. 2024;128(8):3525-3532. doi:10.1021/acs.jpcc.3c07513 apa: Bauch, F., Dong, C.-D., & Schumacher, S. (2024). Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers. The Journal of Physical Chemistry C, 128(8), 3525–3532. https://doi.org/10.1021/acs.jpcc.3c07513 bibtex: '@article{Bauch_Dong_Schumacher_2024, title={Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers}, volume={128}, DOI={10.1021/acs.jpcc.3c07513}, number={8}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}, year={2024}, pages={3525–3532} }' chicago: 'Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers.” The Journal of Physical Chemistry C 128, no. 8 (2024): 3525–32. https://doi.org/10.1021/acs.jpcc.3c07513.' ieee: 'F. Bauch, C.-D. Dong, and S. Schumacher, “Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers,” The Journal of Physical Chemistry C, vol. 128, no. 8, pp. 3525–3532, 2024, doi: 10.1021/acs.jpcc.3c07513.' mla: Bauch, Fabian, et al. “Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers.” The Journal of Physical Chemistry C, vol. 128, no. 8, American Chemical Society (ACS), 2024, pp. 3525–32, doi:10.1021/acs.jpcc.3c07513. short: F. Bauch, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 128 (2024) 3525–3532. date_created: 2025-09-12T11:26:49Z date_updated: 2025-09-12T11:27:57Z department: - _id: '15' - _id: '170' - _id: '297' - _id: '35' - _id: '230' - _id: '27' doi: 10.1021/acs.jpcc.3c07513 intvolume: ' 128' issue: '8' language: - iso: eng page: 3525-3532 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers type: journal_article user_id: '16199' volume: 128 year: '2024' ... --- _id: '61357' author: - first_name: Marvin full_name: Krenz, Marvin last_name: Krenz - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Krenz M, Sanna S, Gerstmann U, Schmidt WG. Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells. The Journal of Physical Chemistry C. 2024;128(41):17774-17778. doi:10.1021/acs.jpcc.4c05446 apa: Krenz, M., Sanna, S., Gerstmann, U., & Schmidt, W. G. (2024). Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells. The Journal of Physical Chemistry C, 128(41), 17774–17778. https://doi.org/10.1021/acs.jpcc.4c05446 bibtex: '@article{Krenz_Sanna_Gerstmann_Schmidt_2024, title={Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells}, volume={128}, DOI={10.1021/acs.jpcc.4c05446}, number={41}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Krenz, Marvin and Sanna, Simone and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2024}, pages={17774–17778} }' chicago: 'Krenz, Marvin, Simone Sanna, Uwe Gerstmann, and Wolf Gero Schmidt. “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells.” The Journal of Physical Chemistry C 128, no. 41 (2024): 17774–78. https://doi.org/10.1021/acs.jpcc.4c05446.' ieee: 'M. Krenz, S. Sanna, U. Gerstmann, and W. G. Schmidt, “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells,” The Journal of Physical Chemistry C, vol. 128, no. 41, pp. 17774–17778, 2024, doi: 10.1021/acs.jpcc.4c05446.' mla: Krenz, Marvin, et al. “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells.” The Journal of Physical Chemistry C, vol. 128, no. 41, American Chemical Society (ACS), 2024, pp. 17774–78, doi:10.1021/acs.jpcc.4c05446. short: M. Krenz, S. Sanna, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry C 128 (2024) 17774–17778. date_created: 2025-09-18T11:32:33Z date_updated: 2025-09-18T11:34:21Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '230' - _id: '429' - _id: '35' - _id: '27' doi: 10.1021/acs.jpcc.4c05446 intvolume: ' 128' issue: '41' language: - iso: eng page: 17774-17778 project: - _id: '53' name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen' - _id: '54' name: TRR 142 - Project Area A - _id: '55' name: TRR 142 - Project Area B - _id: '166' name: TRR 142 - Subproject A11 - _id: '168' name: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*) - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells type: journal_article user_id: '16199' volume: 128 year: '2024' ... --- _id: '49356' author: - first_name: Stephanie L. full_name: Moffitt, Stephanie L. last_name: Moffitt - first_name: Chuntian full_name: Cao, Chuntian last_name: Cao - first_name: Maikel F. A. M. full_name: Van Hest, Maikel F. A. M. last_name: Van Hest - first_name: Laura T. full_name: Schelhas, Laura T. last_name: Schelhas - first_name: Hans-Georg full_name: Steinrück, Hans-Georg id: '84268' last_name: Steinrück orcid: 0000-0001-6373-0877 - first_name: Michael F. full_name: Toney, Michael F. last_name: Toney citation: ama: Moffitt SL, Cao C, Van Hest MFAM, Schelhas LT, Steinrück H-G, Toney MF. Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing. The Journal of Physical Chemistry C. 2023;127(47):23099–23108. doi:10.1021/acs.jpcc.3c06410 apa: Moffitt, S. L., Cao, C., Van Hest, M. F. A. M., Schelhas, L. T., Steinrück, H.-G., & Toney, M. F. (2023). Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing. The Journal of Physical Chemistry C, 127(47), 23099–23108. https://doi.org/10.1021/acs.jpcc.3c06410 bibtex: '@article{Moffitt_Cao_Van Hest_Schelhas_Steinrück_Toney_2023, title={Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing}, volume={127}, DOI={10.1021/acs.jpcc.3c06410}, number={47}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Moffitt, Stephanie L. and Cao, Chuntian and Van Hest, Maikel F. A. M. and Schelhas, Laura T. and Steinrück, Hans-Georg and Toney, Michael F.}, year={2023}, pages={23099–23108} }' chicago: 'Moffitt, Stephanie L., Chuntian Cao, Maikel F. A. M. Van Hest, Laura T. Schelhas, Hans-Georg Steinrück, and Michael F. Toney. “Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing.” The Journal of Physical Chemistry C 127, no. 47 (2023): 23099–23108. https://doi.org/10.1021/acs.jpcc.3c06410.' ieee: 'S. L. Moffitt, C. Cao, M. F. A. M. Van Hest, L. T. Schelhas, H.-G. Steinrück, and M. F. Toney, “Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing,” The Journal of Physical Chemistry C, vol. 127, no. 47, pp. 23099–23108, 2023, doi: 10.1021/acs.jpcc.3c06410.' mla: Moffitt, Stephanie L., et al. “Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing.” The Journal of Physical Chemistry C, vol. 127, no. 47, American Chemical Society (ACS), 2023, pp. 23099–23108, doi:10.1021/acs.jpcc.3c06410. short: S.L. Moffitt, C. Cao, M.F.A.M. Van Hest, L.T. Schelhas, H.-G. Steinrück, M.F. Toney, The Journal of Physical Chemistry C 127 (2023) 23099–23108. date_created: 2023-11-30T10:08:46Z date_updated: 2023-11-30T10:09:26Z department: - _id: '633' doi: 10.1021/acs.jpcc.3c06410 intvolume: ' 127' issue: '47' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 23099–23108 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing type: journal_article user_id: '84268' volume: 127 year: '2023' ... --- _id: '54850' author: - first_name: Lukas full_name: Meier, Lukas last_name: Meier - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: 'Meier L, Schmidt WG. Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties. The Journal of Physical Chemistry C. 2023;127(4):1973-1980. doi:10.1021/acs.jpcc.2c07316' apa: 'Meier, L., & Schmidt, W. G. (2023). Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties. The Journal of Physical Chemistry C, 127(4), 1973–1980. https://doi.org/10.1021/acs.jpcc.2c07316' bibtex: '@article{Meier_Schmidt_2023, title={Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties}, volume={127}, DOI={10.1021/acs.jpcc.2c07316}, number={4}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Meier, Lukas and Schmidt, Wolf Gero}, year={2023}, pages={1973–1980} }' chicago: 'Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.” The Journal of Physical Chemistry C 127, no. 4 (2023): 1973–80. https://doi.org/10.1021/acs.jpcc.2c07316.' ieee: 'L. Meier and W. G. Schmidt, “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties,” The Journal of Physical Chemistry C, vol. 127, no. 4, pp. 1973–1980, 2023, doi: 10.1021/acs.jpcc.2c07316.' mla: 'Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.” The Journal of Physical Chemistry C, vol. 127, no. 4, American Chemical Society (ACS), 2023, pp. 1973–80, doi:10.1021/acs.jpcc.2c07316.' short: L. Meier, W.G. Schmidt, The Journal of Physical Chemistry C 127 (2023) 1973–1980. date_created: 2024-06-24T06:10:39Z date_updated: 2024-06-24T06:30:35Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '27' - _id: '230' doi: 10.1021/acs.jpcc.2c07316 intvolume: ' 127' issue: '4' language: - iso: eng page: 1973-1980 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: 'Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties' type: journal_article user_id: '16199' volume: 127 year: '2023' ... --- _id: '64008' abstract: - lang: eng text: The tailored design of bioactive materials based on cellulose or paper is still a challenging task. It requires detailed knowledge of the structure and interaction of the biofunctionalization with the carrier material at the nanoscale. In this work, the small peptide sequence Acetyl-Pro-Ala-Phe-Gly-OH (peptide 1) that can serve as a model for biofunctionalization is synthesized via solid-phase peptide synthesis, purified, and characterized by high-performance liquid chromatography (HPLC) and mass spectrometry (MS). The as-obtained peptide is bound to microcrystalline cellulose (MCC) via a wet chemical approach. Quantification of the peptide on the MCC carrier is performed by replacing l-proline (Pro) in the peptide sequence by 4-fluoro-l-proline (Pro(19F)) (peptide 2) and applying 19F magic angle spinning nuclear magnetic resonance (MAS NMR). Detailed characterization of the model system is provided by using 1H → 13C cross-polarization magic angle spinning (CP MAS NMR) combined with dynamic nuclear polarization (DNP) to enhance sensitivity. Analysis of the binding of the peptide on MCC necessitates the replacement of l-glycine (Gly) in the sequence by 13C-labeled l-glycine (Gly(13C)) (peptide 3). DNP-enhanced 13C–13C correlation experiments carried out with dipolar assisted rotational resonance (DARR) are then used to analyze the proximity between the model peptide and the MCC carrier. The strength of the dipolar coupling is estimated from the DNP-enhanced 1H → 13C CP MAS double-quantum rotational resonance (DQrotres) experiment. The obtained dipolar coupling between the 13C═O carbon of peptide 3 and the C6 carbon of the cellulose is equal to a carbon–carbon distance of about two C–O bond lengths, which strongly suggests the binding of significant amounts of the peptide on MCC via an ester bond. The tailored design of bioactive materials based on cellulose or paper is still a challenging task. It requires detailed knowledge of the structure and interaction of the biofunctionalization with the carrier material at the nanoscale. In this work, the small peptide sequence Acetyl-Pro-Ala-Phe-Gly-OH (peptide 1) that can serve as a model for biofunctionalization is synthesized via solid-phase peptide synthesis, purified, and characterized by high-performance liquid chromatography (HPLC) and mass spectrometry (MS). The as-obtained peptide is bound to microcrystalline cellulose (MCC) via a wet chemical approach. Quantification of the peptide on the MCC carrier is performed by replacing l-proline (Pro) in the peptide sequence by 4-fluoro-l-proline (Pro(19F)) (peptide 2) and applying 19F magic angle spinning nuclear magnetic resonance (MAS NMR). Detailed characterization of the model system is provided by using 1H → 13C cross-polarization magic angle spinning (CP MAS NMR) combined with dynamic nuclear polarization (DNP) to enhance sensitivity. Analysis of the binding of the peptide on MCC necessitates the replacement of l-glycine (Gly) in the sequence by 13C-labeled l-glycine (Gly(13C)) (peptide 3). DNP-enhanced 13C–13C correlation experiments carried out with dipolar assisted rotational resonance (DARR) are then used to analyze the proximity between the model peptide and the MCC carrier. The strength of the dipolar coupling is estimated from the DNP-enhanced 1H → 13C CP MAS double-quantum rotational resonance (DQrotres) experiment. The obtained dipolar coupling between the 13C═O carbon of peptide 3 and the C6 carbon of the cellulose is equal to a carbon–carbon distance of about two C–O bond lengths, which strongly suggests the binding of significant amounts of the peptide on MCC via an ester bond. author: - first_name: Waranya full_name: Limprasart, Waranya last_name: Limprasart - first_name: Mark Valentin full_name: Höfler, Mark Valentin last_name: Höfler - first_name: Nico full_name: Kunzmann, Nico last_name: Kunzmann - first_name: Lorenz full_name: Rösler, Lorenz last_name: Rösler - first_name: Kevin full_name: Herr, Kevin last_name: Herr - first_name: Hergen full_name: Breitzke, Hergen last_name: Breitzke - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann citation: ama: Limprasart W, Höfler MV, Kunzmann N, et al. Peptides as Model Systems for Biofunctionalizations of Cellulose─Synthesis and Structural Characterization by Advanced Solid-State Nuclear Magnetic Resonance Techniques. The Journal of Physical Chemistry C. 2023;127(45):22129–22138. doi:10.1021/acs.jpcc.3c05068 apa: Limprasart, W., Höfler, M. V., Kunzmann, N., Rösler, L., Herr, K., Breitzke, H., & Gutmann, T. (2023). Peptides as Model Systems for Biofunctionalizations of Cellulose─Synthesis and Structural Characterization by Advanced Solid-State Nuclear Magnetic Resonance Techniques. The Journal of Physical Chemistry C, 127(45), 22129–22138. https://doi.org/10.1021/acs.jpcc.3c05068 bibtex: '@article{Limprasart_Höfler_Kunzmann_Rösler_Herr_Breitzke_Gutmann_2023, title={Peptides as Model Systems for Biofunctionalizations of Cellulose─Synthesis and Structural Characterization by Advanced Solid-State Nuclear Magnetic Resonance Techniques}, volume={127}, DOI={10.1021/acs.jpcc.3c05068}, number={45}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Limprasart, Waranya and Höfler, Mark Valentin and Kunzmann, Nico and Rösler, Lorenz and Herr, Kevin and Breitzke, Hergen and Gutmann, Torsten}, year={2023}, pages={22129–22138} }' chicago: 'Limprasart, Waranya, Mark Valentin Höfler, Nico Kunzmann, Lorenz Rösler, Kevin Herr, Hergen Breitzke, and Torsten Gutmann. “Peptides as Model Systems for Biofunctionalizations of Cellulose─Synthesis and Structural Characterization by Advanced Solid-State Nuclear Magnetic Resonance Techniques.” The Journal of Physical Chemistry C 127, no. 45 (2023): 22129–22138. https://doi.org/10.1021/acs.jpcc.3c05068.' ieee: 'W. Limprasart et al., “Peptides as Model Systems for Biofunctionalizations of Cellulose─Synthesis and Structural Characterization by Advanced Solid-State Nuclear Magnetic Resonance Techniques,” The Journal of Physical Chemistry C, vol. 127, no. 45, pp. 22129–22138, 2023, doi: 10.1021/acs.jpcc.3c05068.' mla: Limprasart, Waranya, et al. “Peptides as Model Systems for Biofunctionalizations of Cellulose─Synthesis and Structural Characterization by Advanced Solid-State Nuclear Magnetic Resonance Techniques.” The Journal of Physical Chemistry C, vol. 127, no. 45, American Chemical Society, 2023, pp. 22129–22138, doi:10.1021/acs.jpcc.3c05068. short: W. Limprasart, M.V. Höfler, N. Kunzmann, L. Rösler, K. Herr, H. Breitzke, T. Gutmann, The Journal of Physical Chemistry C 127 (2023) 22129–22138. date_created: 2026-02-07T15:56:43Z date_updated: 2026-02-17T16:15:27Z doi: 10.1021/acs.jpcc.3c05068 extern: '1' intvolume: ' 127' issue: '45' language: - iso: eng page: 22129–22138 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: Peptides as Model Systems for Biofunctionalizations of Cellulose─Synthesis and Structural Characterization by Advanced Solid-State Nuclear Magnetic Resonance Techniques type: journal_article user_id: '100715' volume: 127 year: '2023' ... --- _id: '63987' abstract: - lang: eng text: An efficient approach employing 4-dimethylaminopyridine and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride as the coupling reagent is presented, which enables the functionalization of cotton linter paper substrates with the 19F spin label N-boc-cis-4-fluoro-l-proline. This spin label can be easily quantified by 19F magic angle spinning (MAS) NMR experiments to determine its loading on paper substrates. During the functionalization, the spin label stays intact, as confirmed by the 1H–19F heterocorrelation (1H → 19F CP MAS FSLG HETCOR) experiments. In combination with dynamic nuclear polarization (19F MAS DNP), the N-boc-cis-4-fluoro-l-proline spin label allows us to inspect 1 μmol/g and even lower molecule loadings on paper substrates, providing a highly sensitive local probe to analyze the structure of biofunctionalizations at the nanoscale on paper substrates in the future. An efficient approach employing 4-dimethylaminopyridine and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride as the coupling reagent is presented, which enables the functionalization of cotton linter paper substrates with the 19F spin label N-boc-cis-4-fluoro-l-proline. This spin label can be easily quantified by 19F magic angle spinning (MAS) NMR experiments to determine its loading on paper substrates. During the functionalization, the spin label stays intact, as confirmed by the 1H–19F heterocorrelation (1H → 19F CP MAS FSLG HETCOR) experiments. In combination with dynamic nuclear polarization (19F MAS DNP), the N-boc-cis-4-fluoro-l-proline spin label allows us to inspect 1 μmol/g and even lower molecule loadings on paper substrates, providing a highly sensitive local probe to analyze the structure of biofunctionalizations at the nanoscale on paper substrates in the future. author: - first_name: Mark V. full_name: Höfler, Mark V. last_name: Höfler - first_name: Waranya full_name: Limprasart, Waranya last_name: Limprasart - first_name: Lorenz full_name: Rösler, Lorenz last_name: Rösler - first_name: Max full_name: Fleckenstein, Max last_name: Fleckenstein - first_name: Martin full_name: Brodrecht, Martin last_name: Brodrecht - first_name: Kevin full_name: Herr, Kevin last_name: Herr - first_name: Jan-Lukas full_name: Schäfer, Jan-Lukas last_name: Schäfer - first_name: Markus full_name: Biesalski, Markus last_name: Biesalski - first_name: Hergen full_name: Breitzke, Hergen last_name: Breitzke - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann citation: ama: Höfler MV, Limprasart W, Rösler L, et al. Fluorine-Labeled N-Boc-l-proline as a Marker for Solid-State NMR Characterization of Biofunctionalizations on Paper Substrates. Journal of Physical Chemistry C. 2023;127(7):3570–3578. apa: Höfler, M. V., Limprasart, W., Rösler, L., Fleckenstein, M., Brodrecht, M., Herr, K., Schäfer, J.-L., Biesalski, M., Breitzke, H., & Gutmann, T. (2023). Fluorine-Labeled N-Boc-l-proline as a Marker for Solid-State NMR Characterization of Biofunctionalizations on Paper Substrates. Journal of Physical Chemistry C, 127(7), 3570–3578. bibtex: '@article{Höfler_Limprasart_Rösler_Fleckenstein_Brodrecht_Herr_Schäfer_Biesalski_Breitzke_Gutmann_2023, title={Fluorine-Labeled N-Boc-l-proline as a Marker for Solid-State NMR Characterization of Biofunctionalizations on Paper Substrates}, volume={127}, number={7}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Höfler, Mark V. and Limprasart, Waranya and Rösler, Lorenz and Fleckenstein, Max and Brodrecht, Martin and Herr, Kevin and Schäfer, Jan-Lukas and Biesalski, Markus and Breitzke, Hergen and Gutmann, Torsten}, year={2023}, pages={3570–3578} }' chicago: 'Höfler, Mark V., Waranya Limprasart, Lorenz Rösler, Max Fleckenstein, Martin Brodrecht, Kevin Herr, Jan-Lukas Schäfer, Markus Biesalski, Hergen Breitzke, and Torsten Gutmann. “Fluorine-Labeled N-Boc-l-Proline as a Marker for Solid-State NMR Characterization of Biofunctionalizations on Paper Substrates.” Journal of Physical Chemistry C 127, no. 7 (2023): 3570–3578.' ieee: M. V. Höfler et al., “Fluorine-Labeled N-Boc-l-proline as a Marker for Solid-State NMR Characterization of Biofunctionalizations on Paper Substrates,” Journal of Physical Chemistry C, vol. 127, no. 7, pp. 3570–3578, 2023. mla: Höfler, Mark V., et al. “Fluorine-Labeled N-Boc-l-Proline as a Marker for Solid-State NMR Characterization of Biofunctionalizations on Paper Substrates.” Journal of Physical Chemistry C, vol. 127, no. 7, American Chemical Society, 2023, pp. 3570–3578. short: M.V. Höfler, W. Limprasart, L. Rösler, M. Fleckenstein, M. Brodrecht, K. Herr, J.-L. Schäfer, M. Biesalski, H. Breitzke, T. Gutmann, Journal of Physical Chemistry C 127 (2023) 3570–3578. date_created: 2026-02-07T15:46:14Z date_updated: 2026-02-17T16:16:46Z extern: '1' intvolume: ' 127' issue: '7' language: - iso: eng page: 3570–3578 publication: Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: Fluorine-Labeled N-Boc-l-proline as a Marker for Solid-State NMR Characterization of Biofunctionalizations on Paper Substrates type: journal_article user_id: '100715' volume: 127 year: '2023' ... --- _id: '63971' abstract: - lang: eng text: 'The physicochemical effects of decorating pore walls of high surface area materials with functional groups are not sufficiently understood, despite the use of these materials in a multitude of applications such as catalysis, separations, or drug delivery. In this study, the influence of 3-amino-propyl triethoxysilane (APTES)-modified SBA-15 on the dynamics of deuterated ethylene glycol (EG-d4) is inspected by comparing three systems: EG-d4 in the bulk phase (sample 1), EG-d4 confined in SBA-15 (sample 2), and EG-d4 confined in SBA-15 modified with APTES (sample 3). The phase behavior (i.e., melting, crystallization, glass formation, etc.) of EG-d4 in these three systems is studied by differential scanning calorimetry. Through line shape analysis of the 2H solid-state NMR (2H ssNMR) spectra of the three systems recorded at different temperatures, two signal patterns, (i) a Lorentzian (liquid-like) and (ii) a Pake pattern (solid-like), are identified from which the distribution of activation energies for the dynamic processes is calculated employing a two-phase model. The physicochemical effects of decorating pore walls of high surface area materials with functional groups are not sufficiently understood, despite the use of these materials in a multitude of applications such as catalysis, separations, or drug delivery. In this study, the influence of 3-amino-propyl triethoxysilane (APTES)-modified SBA-15 on the dynamics of deuterated ethylene glycol (EG-d4) is inspected by comparing three systems: EG-d4 in the bulk phase (sample 1), EG-d4 confined in SBA-15 (sample 2), and EG-d4 confined in SBA-15 modified with APTES (sample 3). The phase behavior (i.e., melting, crystallization, glass formation, etc.) of EG-d4 in these three systems is studied by differential scanning calorimetry. Through line shape analysis of the 2H solid-state NMR (2H ssNMR) spectra of the three systems recorded at different temperatures, two signal patterns, (i) a Lorentzian (liquid-like) and (ii) a Pake pattern (solid-like), are identified from which the distribution of activation energies for the dynamic processes is calculated employing a two-phase model.' author: - first_name: Nadia B. full_name: Haro Mares, Nadia B. last_name: Haro Mares - first_name: Martin full_name: Brodrecht, Martin last_name: Brodrecht - first_name: Till full_name: Wissel, Till last_name: Wissel - first_name: Sonja C. full_name: Döller, Sonja C. last_name: Döller - first_name: Lorenz full_name: Rösler, Lorenz last_name: Rösler - first_name: Hergen full_name: Breitzke, Hergen last_name: Breitzke - first_name: Markus M. full_name: Hoffmann, Markus M. last_name: Hoffmann - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann - first_name: Gerd full_name: Buntkowsky, Gerd last_name: Buntkowsky citation: ama: Haro Mares NB, Brodrecht M, Wissel T, et al. Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR. The Journal of Physical Chemistry C. 2023;127(39):19735–19746. doi:10.1021/acs.jpcc.3c03671 apa: Haro Mares, N. B., Brodrecht, M., Wissel, T., Döller, S. C., Rösler, L., Breitzke, H., Hoffmann, M. M., Gutmann, T., & Buntkowsky, G. (2023). Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR. The Journal of Physical Chemistry C, 127(39), 19735–19746. https://doi.org/10.1021/acs.jpcc.3c03671 bibtex: '@article{Haro Mares_Brodrecht_Wissel_Döller_Rösler_Breitzke_Hoffmann_Gutmann_Buntkowsky_2023, title={Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR}, volume={127}, DOI={10.1021/acs.jpcc.3c03671}, number={39}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Haro Mares, Nadia B. and Brodrecht, Martin and Wissel, Till and Döller, Sonja C. and Rösler, Lorenz and Breitzke, Hergen and Hoffmann, Markus M. and Gutmann, Torsten and Buntkowsky, Gerd}, year={2023}, pages={19735–19746} }' chicago: 'Haro Mares, Nadia B., Martin Brodrecht, Till Wissel, Sonja C. Döller, Lorenz Rösler, Hergen Breitzke, Markus M. Hoffmann, Torsten Gutmann, and Gerd Buntkowsky. “Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR.” The Journal of Physical Chemistry C 127, no. 39 (2023): 19735–19746. https://doi.org/10.1021/acs.jpcc.3c03671.' ieee: 'N. B. Haro Mares et al., “Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR,” The Journal of Physical Chemistry C, vol. 127, no. 39, pp. 19735–19746, 2023, doi: 10.1021/acs.jpcc.3c03671.' mla: Haro Mares, Nadia B., et al. “Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR.” The Journal of Physical Chemistry C, vol. 127, no. 39, American Chemical Society, 2023, pp. 19735–19746, doi:10.1021/acs.jpcc.3c03671. short: N.B. Haro Mares, M. Brodrecht, T. Wissel, S.C. Döller, L. Rösler, H. Breitzke, M.M. Hoffmann, T. Gutmann, G. Buntkowsky, The Journal of Physical Chemistry C 127 (2023) 19735–19746. date_created: 2026-02-07T15:40:57Z date_updated: 2026-02-17T16:17:28Z doi: 10.1021/acs.jpcc.3c03671 extern: '1' intvolume: ' 127' issue: '39' language: - iso: eng page: 19735–19746 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR type: journal_article user_id: '100715' volume: 127 year: '2023' ... --- _id: '63946' abstract: - lang: eng text: Two different mesoporous silica materials (SBA-15 and MCM 41) were impregnated with four different, commercially available surfactants, namely, E5, PEG 200, C10E6, and Triton X-100. Differential scanning calorimetry was employed to confirm the confinement of the surfactants in the pores of their host materials. Dynamic nuclear polarization enhanced solid state 13C magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra were recorded for these materials, showing that both the direct as well as the indirect polarization transfer pathways are active for the carbons of the polyethylene glycol moieties of the surfactants. The presence of the indirect polarization pathway implies the presence of molecular motion with correlation times faster than the inverse Larmor frequency of the observed signals. The intensities of the signals were determined, and an approach based on relative intensities was employed to ensure comparability throughout the samples. From these data, the interactions of the surfactants with the pore walls could be determined. Additionally, a model describing the surfactants’ arrangement in the pores was developed. It was concluded that all carbons of the hydrophilic surfactants, E5 and PEG 200, interact with the silica walls in a similar fashion, leading to similar polarization transfer pathway patterns for all observed signals. For the amphiphilic surfactants C10E6 and Triton X-100, the terminal hydroxyl group mediates the majority of the interactions with the pore walls and the polarizing agent. Two different mesoporous silica materials (SBA-15 and MCM 41) were impregnated with four different, commercially available surfactants, namely, E5, PEG 200, C10E6, and Triton X-100. Differential scanning calorimetry was employed to confirm the confinement of the surfactants in the pores of their host materials. Dynamic nuclear polarization enhanced solid state 13C magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra were recorded for these materials, showing that both the direct as well as the indirect polarization transfer pathways are active for the carbons of the polyethylene glycol moieties of the surfactants. The presence of the indirect polarization pathway implies the presence of molecular motion with correlation times faster than the inverse Larmor frequency of the observed signals. The intensities of the signals were determined, and an approach based on relative intensities was employed to ensure comparability throughout the samples. From these data, the interactions of the surfactants with the pore walls could be determined. Additionally, a model describing the surfactants’ arrangement in the pores was developed. It was concluded that all carbons of the hydrophilic surfactants, E5 and PEG 200, interact with the silica walls in a similar fashion, leading to similar polarization transfer pathway patterns for all observed signals. For the amphiphilic surfactants C10E6 and Triton X-100, the terminal hydroxyl group mediates the majority of the interactions with the pore walls and the polarizing agent. author: - first_name: Sonja C. full_name: Döller, Sonja C. last_name: Döller - first_name: Martin full_name: Brodrecht, Martin last_name: Brodrecht - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann - first_name: Markus full_name: Hoffmann, Markus last_name: Hoffmann - first_name: Gerd full_name: Buntkowsky, Gerd last_name: Buntkowsky citation: ama: Döller SC, Brodrecht M, Gutmann T, Hoffmann M, Buntkowsky G. Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material. The Journal of Physical Chemistry C. 2023;127(25):12125–12134. doi:10.1021/acs.jpcc.3c01946 apa: Döller, S. C., Brodrecht, M., Gutmann, T., Hoffmann, M., & Buntkowsky, G. (2023). Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material. The Journal of Physical Chemistry C, 127(25), 12125–12134. https://doi.org/10.1021/acs.jpcc.3c01946 bibtex: '@article{Döller_Brodrecht_Gutmann_Hoffmann_Buntkowsky_2023, title={Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material}, volume={127}, DOI={10.1021/acs.jpcc.3c01946}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Döller, Sonja C. and Brodrecht, Martin and Gutmann, Torsten and Hoffmann, Markus and Buntkowsky, Gerd}, year={2023}, pages={12125–12134} }' chicago: 'Döller, Sonja C., Martin Brodrecht, Torsten Gutmann, Markus Hoffmann, and Gerd Buntkowsky. “Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material.” The Journal of Physical Chemistry C 127, no. 25 (2023): 12125–12134. https://doi.org/10.1021/acs.jpcc.3c01946.' ieee: 'S. C. Döller, M. Brodrecht, T. Gutmann, M. Hoffmann, and G. Buntkowsky, “Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material,” The Journal of Physical Chemistry C, vol. 127, no. 25, pp. 12125–12134, 2023, doi: 10.1021/acs.jpcc.3c01946.' mla: Döller, Sonja C., et al. “Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material.” The Journal of Physical Chemistry C, vol. 127, no. 25, American Chemical Society, 2023, pp. 12125–12134, doi:10.1021/acs.jpcc.3c01946. short: S.C. Döller, M. Brodrecht, T. Gutmann, M. Hoffmann, G. Buntkowsky, The Journal of Physical Chemistry C 127 (2023) 12125–12134. date_created: 2026-02-07T09:12:13Z date_updated: 2026-02-17T16:18:30Z doi: 10.1021/acs.jpcc.3c01946 extern: '1' intvolume: ' 127' issue: '25' language: - iso: eng page: 12125–12134 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material type: journal_article user_id: '100715' volume: 127 year: '2023' ... --- _id: '33690' author: - first_name: Josefa full_name: Ibaceta-Jaña, Josefa last_name: Ibaceta-Jaña - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Alexander S. full_name: Novikov, Alexander S. last_name: Novikov - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Bernd full_name: Szyszka, Bernd last_name: Szyszka - first_name: Markus R. full_name: Wagner, Markus R. last_name: Wagner - first_name: Ruslan full_name: Muydinov, Ruslan last_name: Muydinov citation: ama: Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984 apa: Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., & Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226. https://doi.org/10.1021/acs.jpcc.2c02984 bibtex: '@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={10.1021/acs.jpcc.2c02984}, number={38}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226} }' chicago: 'Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini, Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C 126, no. 38 (2022): 16215–26. https://doi.org/10.1021/acs.jpcc.2c02984.' ieee: 'J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi: 10.1021/acs.jpcc.2c02984.' mla: Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984. short: J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226. date_created: 2022-10-11T08:21:47Z date_updated: 2022-10-11T08:22:03Z department: - _id: '613' doi: 10.1021/acs.jpcc.2c02984 intvolume: ' 126' issue: '38' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 16215-16226 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? type: journal_article user_id: '71051' volume: 126 year: '2022' ... --- _id: '33651' author: - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Ivo F. full_name: Teixeira, Ivo F. last_name: Teixeira - first_name: Aakash full_name: Naik, Aakash last_name: Naik - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Daniel full_name: Cruz, Daniel last_name: Cruz - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Aleksandr full_name: Savateev, Aleksandr last_name: Savateev - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947 apa: Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., & Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C, 125(25), 13749–13758. https://doi.org/10.1021/acs.jpcc.1c03947 bibtex: '@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021, title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={10.1021/acs.jpcc.1c03947}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }' chicago: 'Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021): 13749–58. https://doi.org/10.1021/acs.jpcc.1c03947.' ieee: 'S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” The Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021, doi: 10.1021/acs.jpcc.1c03947.' mla: Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C, vol. 125, no. 25, American Chemical Society (ACS), 2021, pp. 13749–58, doi:10.1021/acs.jpcc.1c03947. short: S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758. date_created: 2022-10-10T08:17:26Z date_updated: 2022-10-10T08:18:22Z department: - _id: '613' doi: 10.1021/acs.jpcc.1c03947 intvolume: ' 125' issue: '25' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 13749-13758 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials type: journal_article user_id: '71051' volume: 125 year: '2021' ... --- _id: '41002' abstract: - lang: eng text: Homogeneous catalysts immobilized on metal oxides often have different catalytic properties than in homogeneous solution. This can be either activating or deactivating and is often attributed to interactions of catalyst species with the metal oxide surface. However, few studies have ever demonstrated the effect that close associations of active sites with surfaces have on the catalytic activity. In this paper, we immobilize H2Ru(PPh3)2(Ph2P)2N–C3H6–Si(OEt)3 (3) on SiO2, Al2O3, and ZnO and interrogate the relationship to the surface using IR, MAS NMR, 1H–31P HETCOR, and XAS spectroscopies. We found that while there are close contacts between the P atoms of the complex and all three metal oxide surfaces, the Ru–H bond only reacts with oxygen bridges on SiO2 and Al2O3, forming new Ru–O bonds. In contrast, complex 3 stays intact on ZnO. Comparison of the catalytic activities of our immobilized species for CO2 hydrogenation to ethyl formate showed that Lewis acidic metal oxides activate, rather than deactivate, complex 3 in the order Al2O3 > ZnO > SiO2. The Lewis acidic sites on the metal oxide surfaces most likely increase the productivity by increasing the rate of esterification of formate intermediates. article_type: original author: - first_name: Hoang-Huy full_name: Nguyen, Hoang-Huy last_name: Nguyen - first_name: Zheng full_name: Li, Zheng last_name: Li - first_name: Toni full_name: Enenkel, Toni last_name: Enenkel - first_name: Joachim full_name: Hildebrand, Joachim last_name: Hildebrand - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Michael full_name: Dyballa, Michael last_name: Dyballa - first_name: Deven P. full_name: Estes, Deven P. last_name: Estes citation: ama: 'Nguyen H-H, Li Z, Enenkel T, et al. Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation. The Journal of Physical Chemistry C. 2021;125(27):14627-14635. doi:10.1021/acs.jpcc.1c02074' apa: 'Nguyen, H.-H., Li, Z., Enenkel, T., Hildebrand, J., Bauer, M., Dyballa, M., & Estes, D. P. (2021). Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation. The Journal of Physical Chemistry C, 125(27), 14627–14635. https://doi.org/10.1021/acs.jpcc.1c02074' bibtex: '@article{Nguyen_Li_Enenkel_Hildebrand_Bauer_Dyballa_Estes_2021, title={Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation}, volume={125}, DOI={10.1021/acs.jpcc.1c02074}, number={27}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Nguyen, Hoang-Huy and Li, Zheng and Enenkel, Toni and Hildebrand, Joachim and Bauer, Matthias and Dyballa, Michael and Estes, Deven P.}, year={2021}, pages={14627–14635} }' chicago: 'Nguyen, Hoang-Huy, Zheng Li, Toni Enenkel, Joachim Hildebrand, Matthias Bauer, Michael Dyballa, and Deven P. Estes. “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation.” The Journal of Physical Chemistry C 125, no. 27 (2021): 14627–35. https://doi.org/10.1021/acs.jpcc.1c02074.' ieee: 'H.-H. Nguyen et al., “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation,” The Journal of Physical Chemistry C, vol. 125, no. 27, pp. 14627–14635, 2021, doi: 10.1021/acs.jpcc.1c02074.' mla: 'Nguyen, Hoang-Huy, et al. “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation.” The Journal of Physical Chemistry C, vol. 125, no. 27, American Chemical Society (ACS), 2021, pp. 14627–35, doi:10.1021/acs.jpcc.1c02074.' short: H.-H. Nguyen, Z. Li, T. Enenkel, J. Hildebrand, M. Bauer, M. Dyballa, D.P. Estes, The Journal of Physical Chemistry C 125 (2021) 14627–14635. date_created: 2023-01-30T16:49:18Z date_updated: 2023-01-31T08:06:00Z department: - _id: '35' - _id: '306' doi: 10.1021/acs.jpcc.1c02074 intvolume: ' 125' issue: '27' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 14627-14635 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: 'Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation' type: journal_article user_id: '48467' volume: 125 year: '2021' ... --- _id: '29748' author: - first_name: Diana full_name: Slawig, Diana last_name: Slawig - first_name: Markus full_name: Gruschwitz, Markus last_name: Gruschwitz - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Christoph full_name: Tegenkamp, Christoph last_name: Tegenkamp citation: ama: Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C. 2021;125(36):20087-20093. doi:10.1021/acs.jpcc.1c06320 apa: Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., & Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C, 125(36), 20087–20093. https://doi.org/10.1021/acs.jpcc.1c06320 bibtex: '@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={10.1021/acs.jpcc.1c06320}, number={36}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}, year={2021}, pages={20087–20093} }' chicago: 'Slawig, Diana, Markus Gruschwitz, Uwe Gerstmann, Eva Rauls, and Christoph Tegenkamp. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C 125, no. 36 (2021): 20087–93. https://doi.org/10.1021/acs.jpcc.1c06320.' ieee: 'D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi: 10.1021/acs.jpcc.1c06320.' mla: Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:10.1021/acs.jpcc.1c06320. short: D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093. date_created: 2022-02-03T15:37:32Z date_updated: 2023-04-20T16:04:22Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '790' doi: 10.1021/acs.jpcc.1c06320 intvolume: ' 125' issue: '36' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 20087-20093 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: TRR 142' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '69' name: 'TRR 142 - B4: TRR 142 - Subproject B4' - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene type: journal_article user_id: '16199' volume: 125 year: '2021' ... --- _id: '64051' abstract: - lang: eng text: The efficiency of dynamic nuclear polarization (DNP) enhanced 19F MAS NMR spectroscopy without 19F-containing solvents and matrices, which transport polarization via 19F–19F spin diffusion, is demonstrated. By preventing solvent and matrix signals respectively masking the corresponding resonances, this enables the detection of fluorinated target molecules in nanomolar amounts. As model compound, 1,3,5-tris(2-fluoro-2-methylpropionylamino)benzene (F-BTA) is investigated in a frozen 1,1,2,2-tetrachloroethane (TCE) solution and incorporated into a matrix of isotactic polypropylene (i-PP). While the polarizing agent is homogeneously dissolved within the frozen solution, for the i-PP/F-BTA blend, it is distributed via the incipient wetness impregnation (IWI) technique. For the frozen solutions with an F-BTA concentration of 187.5 mM an εon/off of 260 was obtained. For F-BTA concentrations of 10 and 2.5 mM the sensitivity trend suggests even higher DNP gains. The substantial enhancements could be achieved by direct polarization transfer over distances up to at least 20 Å, derived from a simple geometric model assuming a homogeneous solution, engaging a large part of the sample volume. Cross-polarization (CP) to 13C nuclei allowed selection of the NMR spectroscopic resonances of the minority species in the i-PP/F-BTA blend suppressing the otherwise dominating resonances of the IWI solvent and the polymer matrix. The possibility of exciting 19F via DNP directly and of transferring the polarization to other heteronuclei within close proximity enables spatial spectral editing to clear up spectra otherwise crowded by matrix and solvent signals. We thus expect direct polarization transfer techniques for DNP enhanced NMR spectroscopy to become more important in the future. author: - first_name: Kasper P. full_name: van der Zwan, Kasper P. last_name: van der Zwan - first_name: Wiebke full_name: Riedel, Wiebke last_name: Riedel - first_name: Fabien full_name: Aussenac, Fabien last_name: Aussenac - first_name: Christian full_name: Reiter, Christian last_name: Reiter - first_name: Klaus full_name: Kreger, Klaus last_name: Kreger - first_name: Hans-Werner full_name: Schmidt, Hans-Werner last_name: Schmidt - first_name: Thomas full_name: Risse, Thomas last_name: Risse - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann - first_name: Jürgen full_name: Senker, Jürgen last_name: Senker citation: ama: 'van der Zwan KP, Riedel W, Aussenac F, et al. 19F MAS DNP for Probing Molecules in Nanomolar Concentrations: Direct Polarization as Key for Solid-State NMR Spectra without Solvent and Matrix Signals. Journal of Physical Chemistry C. 2021;125(13):7287–7296. doi:10.1021/acs.jpcc.1c01167' apa: 'van der Zwan, K. P., Riedel, W., Aussenac, F., Reiter, C., Kreger, K., Schmidt, H.-W., Risse, T., Gutmann, T., & Senker, J. (2021). 19F MAS DNP for Probing Molecules in Nanomolar Concentrations: Direct Polarization as Key for Solid-State NMR Spectra without Solvent and Matrix Signals. Journal of Physical Chemistry C, 125(13), 7287–7296. https://doi.org/10.1021/acs.jpcc.1c01167' bibtex: '@article{van der Zwan_Riedel_Aussenac_Reiter_Kreger_Schmidt_Risse_Gutmann_Senker_2021, title={19F MAS DNP for Probing Molecules in Nanomolar Concentrations: Direct Polarization as Key for Solid-State NMR Spectra without Solvent and Matrix Signals}, volume={125}, DOI={10.1021/acs.jpcc.1c01167}, number={13}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={van der Zwan, Kasper P. and Riedel, Wiebke and Aussenac, Fabien and Reiter, Christian and Kreger, Klaus and Schmidt, Hans-Werner and Risse, Thomas and Gutmann, Torsten and Senker, Jürgen}, year={2021}, pages={7287–7296} }' chicago: 'Zwan, Kasper P. van der, Wiebke Riedel, Fabien Aussenac, Christian Reiter, Klaus Kreger, Hans-Werner Schmidt, Thomas Risse, Torsten Gutmann, and Jürgen Senker. “19F MAS DNP for Probing Molecules in Nanomolar Concentrations: Direct Polarization as Key for Solid-State NMR Spectra without Solvent and Matrix Signals.” Journal of Physical Chemistry C 125, no. 13 (2021): 7287–7296. https://doi.org/10.1021/acs.jpcc.1c01167.' ieee: 'K. P. van der Zwan et al., “19F MAS DNP for Probing Molecules in Nanomolar Concentrations: Direct Polarization as Key for Solid-State NMR Spectra without Solvent and Matrix Signals,” Journal of Physical Chemistry C, vol. 125, no. 13, pp. 7287–7296, 2021, doi: 10.1021/acs.jpcc.1c01167.' mla: 'van der Zwan, Kasper P., et al. “19F MAS DNP for Probing Molecules in Nanomolar Concentrations: Direct Polarization as Key for Solid-State NMR Spectra without Solvent and Matrix Signals.” Journal of Physical Chemistry C, vol. 125, no. 13, American Chemical Society, 2021, pp. 7287–7296, doi:10.1021/acs.jpcc.1c01167.' short: K.P. van der Zwan, W. Riedel, F. Aussenac, C. Reiter, K. Kreger, H.-W. Schmidt, T. Risse, T. Gutmann, J. Senker, Journal of Physical Chemistry C 125 (2021) 7287–7296. date_created: 2026-02-07T16:13:55Z date_updated: 2026-02-17T16:12:59Z doi: 10.1021/acs.jpcc.1c01167 extern: '1' intvolume: ' 125' issue: '13' language: - iso: eng page: 7287–7296 publication: Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: '19F MAS DNP for Probing Molecules in Nanomolar Concentrations: Direct Polarization as Key for Solid-State NMR Spectra without Solvent and Matrix Signals' type: journal_article user_id: '100715' volume: 125 year: '2021' ... --- _id: '64046' abstract: - lang: eng text: The synthesis of a novel immobilized Wilkinson’s catalyst [SiO2∼PvPy-Wilk] is presented. The support material of this catalyst consists of silica particles that are modified with polymer brushes carrying pyridyl moieties that enable the coordination of Wilkinson’s catalyst. The synthesis of this catalyst is monitored by 1D and 2D multinuclear solid-state NMR techniques to confirm the success of the immobilization. The [SiO2∼PvPy-Wilk] catalyst is then tested in the hydrogenation of styrene, and its reusability is inspected showing that significant structural changes after several reaction cycles yield an activation of the catalyst. Finally, the catalyst is tested in PHIP experiments giving rise to about 200-fold enhancement of the signals of the hydrogenation product ethylbenzene. author: - first_name: Mohamad full_name: Srour, Mohamad last_name: Srour - first_name: Sara full_name: Hadjiali, Sara last_name: Hadjiali - first_name: Kai full_name: Brunnengräber, Kai last_name: Brunnengräber - first_name: Heiko full_name: Weidler, Heiko last_name: Weidler - first_name: Yeping full_name: Xu, Yeping last_name: Xu - first_name: Hergen full_name: Breitzke, Hergen last_name: Breitzke - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann - first_name: Gerd full_name: Buntkowsky, Gerd last_name: Buntkowsky citation: ama: 'Srour M, Hadjiali S, Brunnengräber K, et al. A Novel Wilkinson’s Type Silica Supported Polymer Catalyst: Insights from Solid-State NMR and Hyperpolarization Techniques. Journal of Physical Chemistry C. 2021;125(13):7178–7187. doi:10.1021/acs.jpcc.1c00112' apa: 'Srour, M., Hadjiali, S., Brunnengräber, K., Weidler, H., Xu, Y., Breitzke, H., Gutmann, T., & Buntkowsky, G. (2021). A Novel Wilkinson’s Type Silica Supported Polymer Catalyst: Insights from Solid-State NMR and Hyperpolarization Techniques. Journal of Physical Chemistry C, 125(13), 7178–7187. https://doi.org/10.1021/acs.jpcc.1c00112' bibtex: '@article{Srour_Hadjiali_Brunnengräber_Weidler_Xu_Breitzke_Gutmann_Buntkowsky_2021, title={A Novel Wilkinson’s Type Silica Supported Polymer Catalyst: Insights from Solid-State NMR and Hyperpolarization Techniques}, volume={125}, DOI={10.1021/acs.jpcc.1c00112}, number={13}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Srour, Mohamad and Hadjiali, Sara and Brunnengräber, Kai and Weidler, Heiko and Xu, Yeping and Breitzke, Hergen and Gutmann, Torsten and Buntkowsky, Gerd}, year={2021}, pages={7178–7187} }' chicago: 'Srour, Mohamad, Sara Hadjiali, Kai Brunnengräber, Heiko Weidler, Yeping Xu, Hergen Breitzke, Torsten Gutmann, and Gerd Buntkowsky. “A Novel Wilkinson’s Type Silica Supported Polymer Catalyst: Insights from Solid-State NMR and Hyperpolarization Techniques.” Journal of Physical Chemistry C 125, no. 13 (2021): 7178–7187. https://doi.org/10.1021/acs.jpcc.1c00112.' ieee: 'M. Srour et al., “A Novel Wilkinson’s Type Silica Supported Polymer Catalyst: Insights from Solid-State NMR and Hyperpolarization Techniques,” Journal of Physical Chemistry C, vol. 125, no. 13, pp. 7178–7187, 2021, doi: 10.1021/acs.jpcc.1c00112.' mla: 'Srour, Mohamad, et al. “A Novel Wilkinson’s Type Silica Supported Polymer Catalyst: Insights from Solid-State NMR and Hyperpolarization Techniques.” Journal of Physical Chemistry C, vol. 125, no. 13, American Chemical Society, 2021, pp. 7178–7187, doi:10.1021/acs.jpcc.1c00112.' short: M. Srour, S. Hadjiali, K. Brunnengräber, H. Weidler, Y. Xu, H. Breitzke, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 125 (2021) 7178–7187. date_created: 2026-02-07T16:12:28Z date_updated: 2026-02-17T16:13:08Z doi: 10.1021/acs.jpcc.1c00112 extern: '1' intvolume: ' 125' issue: '13' language: - iso: eng page: 7178–7187 publication: Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: 'A Novel Wilkinson’s Type Silica Supported Polymer Catalyst: Insights from Solid-State NMR and Hyperpolarization Techniques' type: journal_article user_id: '100715' volume: 125 year: '2021' ... --- _id: '64016' abstract: - lang: eng text: Bacterial cellulose (BC) combined with organo-bridged porous silica nanoparticles offers potential opportunities to develop smart hybrid materials such as advanced drug delivery nanosystems. This work reports the preparation of bacterial cellulose membrane (BCM) and their modification by in situ methodology with the organo-bridged precursor 1,4-bis(triethoxysilyl)benzene (BTEB). BTEB was successfully incorporated into the BCM, and spherical hybrid silica nanoparticles with heterogeneous particle size (30–100 nm) and probably porous structure were formed and characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared–attenuated total reflectance (FTIR-ATR), thermogravimetric analysis (TGA), and solid state nuclear magnetic resonance (NMR). We further combined solid-state NMR with dynamic nuclear polarization (DNP) to achieve sensitivity enhancement and to selectively enhance the NMR signal of the hydrophobic BTEB moieties on the BCM surface. This allowed us to get more detailed structural information about the BTEB–BCM multicomponent material. author: - first_name: Andreia S. full_name: Monteiro, Andreia S. last_name: Monteiro - first_name: Marcos full_name: Oliveira, Marcos last_name: Oliveira - first_name: Silvia full_name: Santagneli, Silvia last_name: Santagneli - first_name: Carole full_name: Carcel, Carole last_name: Carcel - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann - first_name: Gerd full_name: Buntkowsky, Gerd last_name: Buntkowsky - first_name: Michel Wong Chi full_name: Man, Michel Wong Chi last_name: Man - first_name: Hernane S. full_name: Barud, Hernane S. last_name: Barud - first_name: Sidney J. L. full_name: Ribeiro, Sidney J. L. last_name: Ribeiro citation: ama: 'Monteiro AS, Oliveira M, Santagneli S, et al. Modification of Bacterial Cellulose Membrane with 1,4-Bis(triethoxysilyl)benzene: A Thorough Physical–Chemical Characterization Study. Journal of Physical Chemistry C. 2021;125(8):4498–4508. doi:10.1021/acs.jpcc.0c09837' apa: 'Monteiro, A. S., Oliveira, M., Santagneli, S., Carcel, C., Gutmann, T., Buntkowsky, G., Man, M. W. C., Barud, H. S., & Ribeiro, S. J. L. (2021). Modification of Bacterial Cellulose Membrane with 1,4-Bis(triethoxysilyl)benzene: A Thorough Physical–Chemical Characterization Study. Journal of Physical Chemistry C, 125(8), 4498–4508. https://doi.org/10.1021/acs.jpcc.0c09837' bibtex: '@article{Monteiro_Oliveira_Santagneli_Carcel_Gutmann_Buntkowsky_Man_Barud_Ribeiro_2021, title={Modification of Bacterial Cellulose Membrane with 1,4-Bis(triethoxysilyl)benzene: A Thorough Physical–Chemical Characterization Study}, volume={125}, DOI={10.1021/acs.jpcc.0c09837}, number={8}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Monteiro, Andreia S. and Oliveira, Marcos and Santagneli, Silvia and Carcel, Carole and Gutmann, Torsten and Buntkowsky, Gerd and Man, Michel Wong Chi and Barud, Hernane S. and Ribeiro, Sidney J. L.}, year={2021}, pages={4498–4508} }' chicago: 'Monteiro, Andreia S., Marcos Oliveira, Silvia Santagneli, Carole Carcel, Torsten Gutmann, Gerd Buntkowsky, Michel Wong Chi Man, Hernane S. Barud, and Sidney J. L. Ribeiro. “Modification of Bacterial Cellulose Membrane with 1,4-Bis(Triethoxysilyl)Benzene: A Thorough Physical–Chemical Characterization Study.” Journal of Physical Chemistry C 125, no. 8 (2021): 4498–4508. https://doi.org/10.1021/acs.jpcc.0c09837.' ieee: 'A. S. Monteiro et al., “Modification of Bacterial Cellulose Membrane with 1,4-Bis(triethoxysilyl)benzene: A Thorough Physical–Chemical Characterization Study,” Journal of Physical Chemistry C, vol. 125, no. 8, pp. 4498–4508, 2021, doi: 10.1021/acs.jpcc.0c09837.' mla: 'Monteiro, Andreia S., et al. “Modification of Bacterial Cellulose Membrane with 1,4-Bis(Triethoxysilyl)Benzene: A Thorough Physical–Chemical Characterization Study.” Journal of Physical Chemistry C, vol. 125, no. 8, American Chemical Society, 2021, pp. 4498–4508, doi:10.1021/acs.jpcc.0c09837.' short: A.S. Monteiro, M. Oliveira, S. Santagneli, C. Carcel, T. Gutmann, G. Buntkowsky, M.W.C. Man, H.S. Barud, S.J.L. Ribeiro, Journal of Physical Chemistry C 125 (2021) 4498–4508. date_created: 2026-02-07T16:01:29Z date_updated: 2026-02-17T16:15:10Z doi: 10.1021/acs.jpcc.0c09837 extern: '1' intvolume: ' 125' issue: '8' language: - iso: eng page: 4498–4508 publication: Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: 'Modification of Bacterial Cellulose Membrane with 1,4-Bis(triethoxysilyl)benzene: A Thorough Physical–Chemical Characterization Study' type: journal_article user_id: '100715' volume: 125 year: '2021' ... --- _id: '63992' abstract: - lang: eng text: Solid-state NMR combined with dynamic nuclear polarization (DNP NMR) is used to study hydration processes in tricalcium silicate (Ca3SiO5, abbreviated as C3S) samples. The studied C3S samples have experienced early stage hydration (1–30 h) and slow aging (9 years) processes. The appearance of Q3 and Q4 lines in the 29Si MAS and 1H → 29Si CP MAS NMR spectra obtained for partly hydrated C3S samples indicated the formation of amorphous silica which corresponds to their carbonation, which was corroborated by complementary FTIR data. Significant DNP signal enhancements obtained for the studied samples allowed to further investigate the C3S carbonation process in detail employing the 1H → 29Si CP MAS FSLG HETCOR technique. Finally, DNP enhanced 1H → 13C CP MAS and 1H → 13C CP MAS FSLG HETCOR techniques enabled to directly observe the formation of carbonate moieties in partly hydrated C3S samples. author: - first_name: Vytautas full_name: Klimavicius, Vytautas last_name: Klimavicius - first_name: Harald full_name: Hilbig, Harald last_name: Hilbig - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann - first_name: Gerd full_name: Buntkowsky, Gerd last_name: Buntkowsky citation: ama: Klimavicius V, Hilbig H, Gutmann T, Buntkowsky G. Direct Observation of Carbonate Formation in Partly Hydrated Tricalcium Silicate by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy. Journal of Physical Chemistry C. 2021;125(13):7321–7328. doi:10.1021/acs.jpcc.0c10382 apa: Klimavicius, V., Hilbig, H., Gutmann, T., & Buntkowsky, G. (2021). Direct Observation of Carbonate Formation in Partly Hydrated Tricalcium Silicate by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy. Journal of Physical Chemistry C, 125(13), 7321–7328. https://doi.org/10.1021/acs.jpcc.0c10382 bibtex: '@article{Klimavicius_Hilbig_Gutmann_Buntkowsky_2021, title={Direct Observation of Carbonate Formation in Partly Hydrated Tricalcium Silicate by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy}, volume={125}, DOI={10.1021/acs.jpcc.0c10382}, number={13}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Klimavicius, Vytautas and Hilbig, Harald and Gutmann, Torsten and Buntkowsky, Gerd}, year={2021}, pages={7321–7328} }' chicago: 'Klimavicius, Vytautas, Harald Hilbig, Torsten Gutmann, and Gerd Buntkowsky. “Direct Observation of Carbonate Formation in Partly Hydrated Tricalcium Silicate by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy.” Journal of Physical Chemistry C 125, no. 13 (2021): 7321–7328. https://doi.org/10.1021/acs.jpcc.0c10382.' ieee: 'V. Klimavicius, H. Hilbig, T. Gutmann, and G. Buntkowsky, “Direct Observation of Carbonate Formation in Partly Hydrated Tricalcium Silicate by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy,” Journal of Physical Chemistry C, vol. 125, no. 13, pp. 7321–7328, 2021, doi: 10.1021/acs.jpcc.0c10382.' mla: Klimavicius, Vytautas, et al. “Direct Observation of Carbonate Formation in Partly Hydrated Tricalcium Silicate by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy.” Journal of Physical Chemistry C, vol. 125, no. 13, American Chemical Society, 2021, pp. 7321–7328, doi:10.1021/acs.jpcc.0c10382. short: V. Klimavicius, H. Hilbig, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 125 (2021) 7321–7328. date_created: 2026-02-07T15:47:39Z date_updated: 2026-02-17T16:16:25Z doi: 10.1021/acs.jpcc.0c10382 extern: '1' intvolume: ' 125' issue: '13' language: - iso: eng page: 7321–7328 publication: Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: Direct Observation of Carbonate Formation in Partly Hydrated Tricalcium Silicate by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy type: journal_article user_id: '100715' volume: 125 year: '2021' ... --- _id: '63986' abstract: - lang: eng text: 13C and 15N solid-state nuclear magnetic resonance (NMR) combined with dynamic nuclear polarization (DNP) is used to investigate the structure of dye-doped biopolymer-based materials that can be used in amplified spontaneous emission (ASE) experiments. By comparing calligraphic paper prepared from cellulose and scaffolds prepared from chitosan as substrates, differences in the interactions of the carrier material with the dye molecule Calcofluor White are obtained. These are most probably induced by structural changes of the carrier material due to its interaction with water forming hydrogen bonds. Such structural differences may explain the obtained variation of the emission wavelength of Calcofluor White doped on these substrates in ASE experiments. author: - first_name: Mark V. full_name: Höfler, Mark V. last_name: Höfler - first_name: Nicolai full_name: Hoinka, Nicolai last_name: Hoinka - first_name: Timmy full_name: Schäfer, Timmy last_name: Schäfer - first_name: Marilia full_name: Horn, Marilia last_name: Horn - first_name: Fabien full_name: Aussenac, Fabien last_name: Aussenac - first_name: Thomas full_name: Fuhrmann-Lieker, Thomas last_name: Fuhrmann-Lieker - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann citation: ama: Höfler MV, Hoinka N, Schäfer T, et al. Light Amplification Materials Based on Biopolymers Doped with Dye Molecules—Structural Insights from 15N and 13C Solid-State Dynamic Nuclear Polarization. Journal of Physical Chemistry C. 2021;125(39):21550–21558. doi:10.1021/acs.jpcc.1c06737 apa: Höfler, M. V., Hoinka, N., Schäfer, T., Horn, M., Aussenac, F., Fuhrmann-Lieker, T., & Gutmann, T. (2021). Light Amplification Materials Based on Biopolymers Doped with Dye Molecules—Structural Insights from 15N and 13C Solid-State Dynamic Nuclear Polarization. Journal of Physical Chemistry C, 125(39), 21550–21558. https://doi.org/10.1021/acs.jpcc.1c06737 bibtex: '@article{Höfler_Hoinka_Schäfer_Horn_Aussenac_Fuhrmann-Lieker_Gutmann_2021, title={Light Amplification Materials Based on Biopolymers Doped with Dye Molecules—Structural Insights from 15N and 13C Solid-State Dynamic Nuclear Polarization}, volume={125}, DOI={10.1021/acs.jpcc.1c06737}, number={39}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Höfler, Mark V. and Hoinka, Nicolai and Schäfer, Timmy and Horn, Marilia and Aussenac, Fabien and Fuhrmann-Lieker, Thomas and Gutmann, Torsten}, year={2021}, pages={21550–21558} }' chicago: 'Höfler, Mark V., Nicolai Hoinka, Timmy Schäfer, Marilia Horn, Fabien Aussenac, Thomas Fuhrmann-Lieker, and Torsten Gutmann. “Light Amplification Materials Based on Biopolymers Doped with Dye Molecules—Structural Insights from 15N and 13C Solid-State Dynamic Nuclear Polarization.” Journal of Physical Chemistry C 125, no. 39 (2021): 21550–21558. https://doi.org/10.1021/acs.jpcc.1c06737.' ieee: 'M. V. Höfler et al., “Light Amplification Materials Based on Biopolymers Doped with Dye Molecules—Structural Insights from 15N and 13C Solid-State Dynamic Nuclear Polarization,” Journal of Physical Chemistry C, vol. 125, no. 39, pp. 21550–21558, 2021, doi: 10.1021/acs.jpcc.1c06737.' mla: Höfler, Mark V., et al. “Light Amplification Materials Based on Biopolymers Doped with Dye Molecules—Structural Insights from 15N and 13C Solid-State Dynamic Nuclear Polarization.” Journal of Physical Chemistry C, vol. 125, no. 39, American Chemical Society, 2021, pp. 21550–21558, doi:10.1021/acs.jpcc.1c06737. short: M.V. Höfler, N. Hoinka, T. Schäfer, M. Horn, F. Aussenac, T. Fuhrmann-Lieker, T. Gutmann, Journal of Physical Chemistry C 125 (2021) 21550–21558. date_created: 2026-02-07T15:45:54Z date_updated: 2026-02-17T16:16:48Z doi: 10.1021/acs.jpcc.1c06737 extern: '1' intvolume: ' 125' issue: '39' language: - iso: eng page: 21550–21558 publication: Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: Light Amplification Materials Based on Biopolymers Doped with Dye Molecules—Structural Insights from 15N and 13C Solid-State Dynamic Nuclear Polarization type: journal_article user_id: '100715' volume: 125 year: '2021' ... --- _id: '63947' abstract: - lang: eng text: The interactions of molecules such as surfactants with solid interfaces are not sufficiently understood since their study is challenging with standard spectroscopic methods. In this work, octanol-d17 as a model system confined in the mesopores of SBA-15 is studied by variable temperature deuterium solid-state NMR, and the findings are compared to those of bulk octanol-d17. The magic angle spinning (MAS) as well as the static, nonspinning case, are investigated, showing that the described observations are independent of the applied NMR method. The 2H NMR spectra of both the bulk and the confined octanol-d17 show a large and a small quadrupolar Pake pattern below the melting point, suggesting a rigid conformation of the observed molecules with a 3-fold jump motion of the terminal CD3-group. Apart from the melting of the solid, no other phase transition is observed for either sample. The confined octanol-d17 forms a pore solid, exhibiting a melting point 38 K lower than bulk octanol-d17. The interactions of the molecule with the mesoporous SBA-15 bring about a distribution of activation energies for the melting process, resulting in a gradual melting process. author: - first_name: Sonja C. full_name: Döller, Sonja C. last_name: Döller - first_name: Martin full_name: Brodrecht, Martin last_name: Brodrecht - first_name: Nadia B. full_name: Haro Mares, Nadia B. last_name: Haro Mares - first_name: Hergen full_name: Breitzke, Hergen last_name: Breitzke - first_name: Torsten full_name: Gutmann, Torsten id: '118165' last_name: Gutmann - first_name: Markus full_name: Hoffmann, Markus last_name: Hoffmann - first_name: Gerd full_name: Buntkowsky, Gerd last_name: Buntkowsky citation: ama: Döller SC, Brodrecht M, Haro Mares NB, et al. Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15. Journal of Physical Chemistry C. 2021;125(45):25155–25164. doi:10.1021/acs.jpcc.1c05873 apa: Döller, S. C., Brodrecht, M., Haro Mares, N. B., Breitzke, H., Gutmann, T., Hoffmann, M., & Buntkowsky, G. (2021). Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15. Journal of Physical Chemistry C, 125(45), 25155–25164. https://doi.org/10.1021/acs.jpcc.1c05873 bibtex: '@article{Döller_Brodrecht_Haro Mares_Breitzke_Gutmann_Hoffmann_Buntkowsky_2021, title={Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15}, volume={125}, DOI={10.1021/acs.jpcc.1c05873}, number={45}, journal={Journal of Physical Chemistry C}, publisher={American Chemical Society}, author={Döller, Sonja C. and Brodrecht, Martin and Haro Mares, Nadia B. and Breitzke, Hergen and Gutmann, Torsten and Hoffmann, Markus and Buntkowsky, Gerd}, year={2021}, pages={25155–25164} }' chicago: 'Döller, Sonja C., Martin Brodrecht, Nadia B. Haro Mares, Hergen Breitzke, Torsten Gutmann, Markus Hoffmann, and Gerd Buntkowsky. “Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-D17 Confined in SBA-15.” Journal of Physical Chemistry C 125, no. 45 (2021): 25155–25164. https://doi.org/10.1021/acs.jpcc.1c05873.' ieee: 'S. C. Döller et al., “Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15,” Journal of Physical Chemistry C, vol. 125, no. 45, pp. 25155–25164, 2021, doi: 10.1021/acs.jpcc.1c05873.' mla: Döller, Sonja C., et al. “Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-D17 Confined in SBA-15.” Journal of Physical Chemistry C, vol. 125, no. 45, American Chemical Society, 2021, pp. 25155–25164, doi:10.1021/acs.jpcc.1c05873. short: S.C. Döller, M. Brodrecht, N.B. Haro Mares, H. Breitzke, T. Gutmann, M. Hoffmann, G. Buntkowsky, Journal of Physical Chemistry C 125 (2021) 25155–25164. date_created: 2026-02-07T09:12:35Z date_updated: 2026-02-17T16:18:28Z doi: 10.1021/acs.jpcc.1c05873 extern: '1' intvolume: ' 125' issue: '45' language: - iso: eng page: 25155–25164 publication: Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 publisher: American Chemical Society status: public title: Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15 type: journal_article user_id: '100715' volume: 125 year: '2021' ...