[{"date_created":"2024-03-13T12:23:15Z","status":"public","volume":128,"publication":"The Journal of Physical Chemistry C","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"publisher":"American Chemical Society (ACS)","author":[{"full_name":"Bauch, Fabian","orcid":"0009-0008-6279-077X","first_name":"Fabian","id":"61389","last_name":"Bauch"},{"id":"67188","last_name":"Dong","full_name":"Dong, Chuan-Ding","first_name":"Chuan-Ding"},{"orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","first_name":"Stefan","id":"27271","last_name":"Schumacher"}],"user_id":"61389","page":"3525-3532","citation":{"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.","short":"F. Bauch, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 128 (2024) 3525–3532.","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.","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.","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"},"type":"journal_article","year":"2024","issue":"8","intvolume":" 128","_id":"52534","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"department":[{"_id":"35"},{"_id":"15"}],"title":"Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.3c07513","date_updated":"2024-03-14T09:27:57Z"},{"date_updated":"2023-11-30T10:09:26Z","doi":"10.1021/acs.jpcc.3c06410","language":[{"iso":"eng"}],"title":"Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing","department":[{"_id":"633"}],"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"_id":"49356","intvolume":" 127","issue":"47","page":"23099–23108","year":"2023","citation":{"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.","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.","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} }","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.","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.","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"},"type":"journal_article","user_id":"84268","publication":"The Journal of Physical Chemistry C","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"author":[{"full_name":"Moffitt, Stephanie L.","first_name":"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"},{"last_name":"Schelhas","first_name":"Laura T.","full_name":"Schelhas, Laura T."},{"id":"84268","last_name":"Steinrück","orcid":"0000-0001-6373-0877","full_name":"Steinrück, Hans-Georg","first_name":"Hans-Georg"},{"last_name":"Toney","first_name":"Michael F.","full_name":"Toney, Michael F."}],"publisher":"American Chemical Society (ACS)","volume":127,"date_created":"2023-11-30T10:08:46Z","status":"public"},{"doi":"10.1021/acs.jpcc.2c02984","date_updated":"2022-10-11T08:22:03Z","language":[{"iso":"eng"}],"title":"Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","department":[{"_id":"613"}],"issue":"38","intvolume":" 126","_id":"33690","page":"16215-16226","citation":{"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.","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.","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.","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","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","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.","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} }"},"year":"2022","type":"journal_article","user_id":"71051","volume":126,"date_created":"2022-10-11T08:21:47Z","status":"public","publication":"The Journal of Physical Chemistry C","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"author":[{"last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa","first_name":"Josefa"},{"first_name":"Manjusha","full_name":"Chugh, Manjusha","last_name":"Chugh","id":"71511"},{"last_name":"Novikov","first_name":"Alexander S.","full_name":"Novikov, Alexander S."},{"full_name":"Mirhosseini, Hossein","orcid":"0000-0001-6179-1545","first_name":"Hossein","id":"71051","last_name":"Mirhosseini"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Szyszka","full_name":"Szyszka, Bernd","first_name":"Bernd"},{"last_name":"Wagner","first_name":"Markus R.","full_name":"Wagner, Markus R."},{"last_name":"Muydinov","first_name":"Ruslan","full_name":"Muydinov, Ruslan"}],"publisher":"American Chemical Society (ACS)"},{"page":"13749-13758","citation":{"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} }","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.","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","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.","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."},"year":"2021","type":"journal_article","intvolume":" 125","_id":"33651","issue":"25","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"publication":"The Journal of Physical Chemistry C","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"},{"id":"53238","last_name":"Heske","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"last_name":"Cruz","first_name":"Daniel","full_name":"Cruz, Daniel"},{"full_name":"Antonietti, Markus","first_name":"Markus","last_name":"Antonietti"},{"first_name":"Aleksandr","full_name":"Savateev, Aleksandr","last_name":"Savateev"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"}],"publisher":"American Chemical Society (ACS)","date_created":"2022-10-10T08:17:26Z","status":"public","volume":125,"user_id":"71051","language":[{"iso":"eng"}],"date_updated":"2022-10-10T08:18:22Z","doi":"10.1021/acs.jpcc.1c03947","department":[{"_id":"613"}],"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials"},{"user_id":"16199","publication":"The Journal of Physical Chemistry C","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"publisher":"American Chemical Society (ACS)","author":[{"full_name":"Dong, Chuan-Ding","first_name":"Chuan-Ding","id":"67188","last_name":"Dong"},{"last_name":"Schumacher","id":"27271","first_name":"Stefan","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan"}],"date_created":"2023-01-26T15:49:13Z","status":"public","volume":125,"_id":"40433","intvolume":" 125","issue":"40","page":"21824-21830","type":"journal_article","citation":{"ieee":"C.-D. Dong and S. Schumacher, “Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors,” The Journal of Physical Chemistry C, vol. 125, no. 40, pp. 21824–21830, 2021, doi: 10.1021/acs.jpcc.1c05666.","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.” The Journal of Physical Chemistry C, vol. 125, no. 40, American Chemical Society (ACS), 2021, pp. 21824–30, doi:10.1021/acs.jpcc.1c05666.","bibtex":"@article{Dong_Schumacher_2021, title={Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors}, volume={125}, DOI={10.1021/acs.jpcc.1c05666}, 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} }","apa":"Dong, C.-D., & Schumacher, S. (2021). Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. The Journal of Physical Chemistry C, 125(40), 21824–21830. https://doi.org/10.1021/acs.jpcc.1c05666","ama":"Dong C-D, Schumacher S. Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. The Journal of Physical Chemistry C. 2021;125(40):21824-21830. doi:10.1021/acs.jpcc.1c05666","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors.” The Journal of Physical Chemistry C 125, no. 40 (2021): 21824–30. https://doi.org/10.1021/acs.jpcc.1c05666."},"year":"2021","title":"Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","date_updated":"2023-01-26T15:51:53Z","doi":"10.1021/acs.jpcc.1c05666","language":[{"iso":"eng"}]},{"article_type":"original","abstract":[{"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.","lang":"eng"}],"user_id":"48467","author":[{"first_name":"Hoang-Huy","full_name":"Nguyen, Hoang-Huy","last_name":"Nguyen"},{"full_name":"Li, Zheng","first_name":"Zheng","last_name":"Li"},{"last_name":"Enenkel","full_name":"Enenkel, Toni","first_name":"Toni"},{"first_name":"Joachim","full_name":"Hildebrand, Joachim","last_name":"Hildebrand"},{"id":"47241","last_name":"Bauer","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias"},{"first_name":"Michael","full_name":"Dyballa, Michael","last_name":"Dyballa"},{"last_name":"Estes","first_name":"Deven P.","full_name":"Estes, Deven P."}],"publisher":"American Chemical Society (ACS)","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"publication":"The Journal of Physical Chemistry C","volume":125,"status":"public","date_created":"2023-01-30T16:49:18Z","intvolume":" 125","_id":"41002","issue":"27","year":"2021","citation":{"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.","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.","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} }","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.","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.","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","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"},"type":"journal_article","page":"14627-14635","title":"Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation","department":[{"_id":"35"},{"_id":"306"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","date_updated":"2023-01-31T08:06:00Z","doi":"10.1021/acs.jpcc.1c02074","language":[{"iso":"eng"}]},{"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"publication":"The Journal of Physical Chemistry C","author":[{"last_name":"Slawig","full_name":"Slawig, Diana","first_name":"Diana"},{"last_name":"Gruschwitz","first_name":"Markus","full_name":"Gruschwitz, Markus"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171"},{"full_name":"Rauls, Eva","first_name":"Eva","last_name":"Rauls"},{"first_name":"Christoph","full_name":"Tegenkamp, Christoph","last_name":"Tegenkamp"}],"publisher":"American Chemical Society (ACS)","date_created":"2022-02-03T15:37:32Z","status":"public","volume":125,"user_id":"16199","page":"20087-20093","type":"journal_article","citation":{"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} }","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.","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","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","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.","short":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093."},"year":"2021","intvolume":" 125","_id":"29748","issue":"36","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","title":"Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene","language":[{"iso":"eng"}],"date_updated":"2023-04-20T16:04:22Z","doi":"10.1021/acs.jpcc.1c06320"},{"doi":"10.1021/acs.jpcc.0c03341","_id":"20496","date_updated":"2022-01-06T06:54:27Z","page":"15007-15014","citation":{"ieee":"M. Streiter et al., “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN,” The Journal of Physical Chemistry C, pp. 15007–15014, 2020.","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.","mla":"Streiter, Martin, et al. “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN.” The Journal of Physical Chemistry C, 2020, pp. 15007–14, doi:10.1021/acs.jpcc.0c03341.","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={10.1021/acs.jpcc.0c03341}, 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} }","apa":"Streiter, M., Fischer, T. G., Wiebeler, C., Reichert, S., Langenickel, J., Zeitler, K., & Deibel, C. (2020). Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN. The Journal of Physical Chemistry C, 15007–15014. https://doi.org/10.1021/acs.jpcc.0c03341","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. The Journal of Physical Chemistry C. 2020:15007-15014. doi:10.1021/acs.jpcc.0c03341","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.” The Journal of Physical Chemistry C, 2020, 15007–14. https://doi.org/10.1021/acs.jpcc.0c03341."},"type":"journal_article","year":"2020","language":[{"iso":"eng"}],"title":"Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN","user_id":"61189","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2020-11-25T07:19:15Z","status":"public","keyword":["pc2-ressources"],"publication":"The Journal of Physical Chemistry C","author":[{"full_name":"Streiter, Martin","first_name":"Martin","last_name":"Streiter"},{"last_name":"Fischer","first_name":"Tillmann G.","full_name":"Fischer, Tillmann G."},{"last_name":"Wiebeler","first_name":"Christian","full_name":"Wiebeler, Christian"},{"first_name":"Sebastian","full_name":"Reichert, Sebastian","last_name":"Reichert"},{"full_name":"Langenickel, Jörn","first_name":"Jörn","last_name":"Langenickel"},{"first_name":"Kirsten","full_name":"Zeitler, Kirsten","last_name":"Zeitler"},{"last_name":"Deibel","full_name":"Deibel, Carsten","first_name":"Carsten"}]},{"issue":"124","doi":"10.1021/acs.jpcc.9b11116","_id":"17066","date_updated":"2023-04-20T16:07:15Z","language":[{"iso":"eng"}],"page":"6090-6102","citation":{"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={10.1021/acs.jpcc.9b11116}, 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} }","mla":"Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.","apa":"Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., & Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, 124, 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116","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. The Journal of Physical Chemistry C. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116","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.” The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.","ieee":"H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.","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."},"year":"2020","type":"journal_article","user_id":"16199","title":"Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-05-29T09:51:10Z","status":"public","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"publication":"The Journal of Physical Chemistry C","author":[{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem"},{"full_name":"Powroźnik, Paulina","first_name":"Paulina","last_name":"Powroźnik"},{"full_name":"Pander, Piotr","first_name":"Piotr","last_name":"Pander"},{"first_name":"Wiesław","full_name":"Jakubik, Wiesław","last_name":"Jakubik"},{"last_name":"Dias","first_name":"Fernando B.","full_name":"Dias, Fernando B."},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Maciej","full_name":"Krzywiecki, Maciej","last_name":"Krzywiecki"}]},{"user_id":"61189","title":"Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer","author":[{"full_name":"Dong, Chuan-Ding","first_name":"Chuan-Ding","last_name":"Dong"},{"full_name":"Schumacher, Stefan","first_name":"Stefan","last_name":"Schumacher"}],"publication":"The Journal of Physical Chemistry C","keyword":["pc2-ressources"],"status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2020-09-17T07:43:24Z","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"_id":"19504","date_updated":"2022-01-06T06:54:06Z","doi":"10.1021/acs.jpcc.9b09970","language":[{"iso":"eng"}],"citation":{"chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer.” The Journal of Physical Chemistry C, 2019, 30863–70. https://doi.org/10.1021/acs.jpcc.9b09970.","apa":"Dong, C.-D., & Schumacher, S. (2019). Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer. The Journal of Physical Chemistry C, 30863–30870. https://doi.org/10.1021/acs.jpcc.9b09970","ama":"Dong C-D, Schumacher S. Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer. The Journal of Physical Chemistry C. 2019:30863-30870. doi:10.1021/acs.jpcc.9b09970","mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer.” The Journal of Physical Chemistry C, 2019, pp. 30863–70, doi:10.1021/acs.jpcc.9b09970.","bibtex":"@article{Dong_Schumacher_2019, title={Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer}, DOI={10.1021/acs.jpcc.9b09970}, journal={The Journal of Physical Chemistry C}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2019}, pages={30863–30870} }","short":"C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C (2019) 30863–30870.","ieee":"C.-D. Dong and S. Schumacher, “Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer,” The Journal of Physical Chemistry C, pp. 30863–30870, 2019."},"type":"journal_article","year":"2019","page":"30863-30870"},{"doi":"10.1021/acs.jpcc.9b05865","_id":"16960","date_updated":"2022-01-06T06:53:00Z","language":[{"iso":"eng"}],"page":"21367-21375","type":"journal_article","citation":{"chicago":"Mennicken, Max, Sophia Katharina Peter, Corinna Kaulen, Ulrich Simon, and Silvia Karthäuser. “Controlling the Electronic Contact at the Terpyridine/Metal Interface.” The Journal of Physical Chemistry C, 2019, 21367–75. https://doi.org/10.1021/acs.jpcc.9b05865.","apa":"Mennicken, M., Peter, S. K., Kaulen, C., Simon, U., & Karthäuser, S. (2019). Controlling the Electronic Contact at the Terpyridine/Metal Interface. The Journal of Physical Chemistry C, 21367–21375. https://doi.org/10.1021/acs.jpcc.9b05865","ama":"Mennicken M, Peter SK, Kaulen C, Simon U, Karthäuser S. Controlling the Electronic Contact at the Terpyridine/Metal Interface. The Journal of Physical Chemistry C. 2019:21367-21375. doi:10.1021/acs.jpcc.9b05865","bibtex":"@article{Mennicken_Peter_Kaulen_Simon_Karthäuser_2019, title={Controlling the Electronic Contact at the Terpyridine/Metal Interface}, DOI={10.1021/acs.jpcc.9b05865}, 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} }","mla":"Mennicken, Max, et al. “Controlling the Electronic Contact at the Terpyridine/Metal Interface.” The Journal of Physical Chemistry C, 2019, pp. 21367–75, doi:10.1021/acs.jpcc.9b05865.","short":"M. Mennicken, S.K. Peter, C. Kaulen, U. Simon, S. Karthäuser, The Journal of Physical Chemistry C (2019) 21367–21375.","ieee":"M. Mennicken, S. K. Peter, C. Kaulen, U. Simon, and S. Karthäuser, “Controlling the Electronic Contact at the Terpyridine/Metal Interface,” The Journal of Physical Chemistry C, pp. 21367–21375, 2019."},"year":"2019","user_id":"61189","title":"Controlling the Electronic Contact at the Terpyridine/Metal Interface","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-05-15T09:38:49Z","status":"public","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication":"The Journal of Physical Chemistry C","keyword":["pc2-ressources"],"author":[{"first_name":"Max","full_name":"Mennicken, Max","last_name":"Mennicken"},{"first_name":"Sophia Katharina","full_name":"Peter, Sophia Katharina","last_name":"Peter"},{"last_name":"Kaulen","full_name":"Kaulen, Corinna","first_name":"Corinna"},{"last_name":"Simon","full_name":"Simon, Ulrich","first_name":"Ulrich"},{"full_name":"Karthäuser, Silvia","first_name":"Silvia","last_name":"Karthäuser"}]},{"doi":"10.1021/acs.jpcc.9b08781","date_updated":"2022-01-06T06:52:32Z","_id":"15740","intvolume":" 124","language":[{"iso":"eng"}],"type":"journal_article","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.” The Journal of Physical Chemistry C 124 (2019): 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.","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. The Journal of Physical Chemistry C, 124, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781","ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. 2019;124:1285-1291. doi:10.1021/acs.jpcc.9b08781","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, vol. 124, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.","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={10.1021/acs.jpcc.9b08781}, 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.","ieee":"M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, vol. 124, pp. 1285–1291, 2019."},"year":"2019","page":"1285-1291","user_id":"71051","title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2020-01-30T13:23:09Z","publication_identifier":{"issn":["1932-7447","1932-7455"]},"volume":124,"publication_status":"published","author":[{"last_name":"Guc","full_name":"Guc, Maxim","first_name":"Maxim"},{"last_name":"Kodalle","first_name":"Tim","full_name":"Kodalle, Tim"},{"id":"71692","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"last_name":"Mirhosseini","first_name":"Hossein","full_name":"Mirhosseini, Hossein"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"},{"full_name":"Becerril-Romero, Ignacio","first_name":"Ignacio","last_name":"Becerril-Romero"},{"last_name":"Pérez-Rodríguez","first_name":"Alejandro","full_name":"Pérez-Rodríguez, Alejandro"},{"full_name":"Kaufmann, Christian A.","first_name":"Christian A.","last_name":"Kaufmann"},{"last_name":"Izquierdo-Roca","first_name":"Victor","full_name":"Izquierdo-Roca, Victor"}],"publication":"The Journal of Physical Chemistry C","department":[{"_id":"304"}]},{"year":"2019","citation":{"ieee":"S. K. Peter et al., “Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces,” The Journal of Physical Chemistry C, vol. 123, no. 11, pp. 6537–6548, 2019.","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.","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={10.1021/acs.jpcc.8b12039}, 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} }","mla":"Peter, Sophia Katharina, et al. “Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces.” The Journal of Physical Chemistry C, vol. 123, no. 11, 2019, pp. 6537–48, doi:10.1021/acs.jpcc.8b12039.","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. The Journal of Physical Chemistry C, 123(11), 6537–6548. https://doi.org/10.1021/acs.jpcc.8b12039","ama":"Peter SK, Kaulen C, Hoffmann A, et al. Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces. The Journal of Physical Chemistry C. 2019;123(11):6537-6548. doi:10.1021/acs.jpcc.8b12039","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.” The Journal of Physical Chemistry C 123, no. 11 (2019): 6537–48. https://doi.org/10.1021/acs.jpcc.8b12039."},"type":"journal_article","page":"6537-6548","language":[{"iso":"eng"}],"_id":"14021","intvolume":" 123","date_updated":"2022-01-06T06:51:52Z","doi":"10.1021/acs.jpcc.8b12039","issue":"11","author":[{"last_name":"Peter","full_name":"Peter, Sophia Katharina","first_name":"Sophia Katharina"},{"last_name":"Kaulen","full_name":"Kaulen, Corinna","first_name":"Corinna"},{"last_name":"Hoffmann","first_name":"Alexander","full_name":"Hoffmann, Alexander"},{"first_name":"Wojciech","full_name":"Ogieglo, Wojciech","last_name":"Ogieglo"},{"last_name":"Karthäuser","first_name":"Silvia","full_name":"Karthäuser, Silvia"},{"first_name":"Melanie","full_name":"Homberger, Melanie","last_name":"Homberger"},{"last_name":"Herres-Pawlis","first_name":"Sonja","full_name":"Herres-Pawlis, Sonja"},{"last_name":"Simon","first_name":"Ulrich","full_name":"Simon, Ulrich"}],"publication":"The Journal of Physical Chemistry C","publication_status":"published","volume":123,"publication_identifier":{"issn":["1932-7447","1932-7455"]},"status":"public","date_created":"2019-10-28T12:51:58Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces","user_id":"40778"},{"abstract":[{"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.","lang":"eng"}],"title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations","user_id":"71051","publication":"The Journal of Physical Chemistry C","author":[{"last_name":"Guc","full_name":"Guc, Maxim","first_name":"Maxim"},{"full_name":"Kodalle, Tim","first_name":"Tim","last_name":"Kodalle"},{"full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya","last_name":"Kormath Madam Raghupathy"},{"last_name":"Mirhosseini","id":"71051","first_name":"Hossein","full_name":"Mirhosseini, Hossein","orcid":"https://orcid.org/0000-0001-6179-1545"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Becerril-Romero, Ignacio","first_name":"Ignacio","last_name":"Becerril-Romero"},{"last_name":"Pérez-Rodríguez","full_name":"Pérez-Rodríguez, Alejandro","first_name":"Alejandro"},{"full_name":"Kaufmann, Christian A.","first_name":"Christian A.","last_name":"Kaufmann"},{"full_name":"Izquierdo-Roca, Victor","first_name":"Victor","last_name":"Izquierdo-Roca"}],"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"date_created":"2020-01-30T13:06:31Z","status":"public","date_updated":"2022-07-21T09:39:59Z","_id":"15723","doi":"10.1021/acs.jpcc.9b08781","page":"1285-1291","citation":{"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.","ieee":"M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, pp. 1285–1291, 2019, doi: 10.1021/acs.jpcc.9b08781.","apa":"Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T., Becerril-Romero, I., Pérez-Rodríguez, A., Kaufmann, C. A., & Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781","ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781","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.” The Journal of Physical Chemistry C, 2019, 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.","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={10.1021/acs.jpcc.9b08781}, 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} }","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781."},"year":"2019","type":"journal_article","language":[{"iso":"eng"}]},{"user_id":"16199","volume":123,"status":"public","date_created":"2019-09-19T13:36:01Z","author":[{"last_name":"Vollbrecht","first_name":"Joachim","full_name":"Vollbrecht, Joachim"},{"first_name":"Christian","full_name":"Wiebeler, Christian","last_name":"Wiebeler"},{"full_name":"Bock, Harald","first_name":"Harald","last_name":"Bock"},{"id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","first_name":"Stefan"},{"first_name":"Heinz-Siegfried","full_name":"Kitzerow, Heinz-Siegfried","last_name":"Kitzerow","id":"254"}],"publication":"The Journal of Physical Chemistry C","issue":"7","_id":"13343","intvolume":" 123","year":"2019","citation":{"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={10.1021/acs.jpcc.8b10730}, 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} }","mla":"Vollbrecht, Joachim, et al. “Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis.” The Journal of Physical Chemistry C, vol. 123, no. 7, 2019, pp. 4483–92, doi:10.1021/acs.jpcc.8b10730.","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.” The Journal of Physical Chemistry C 123, no. 7 (2019): 4483–92. https://doi.org/10.1021/acs.jpcc.8b10730.","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. The Journal of Physical Chemistry C. 2019;123(7):4483-4492. doi:10.1021/acs.jpcc.8b10730","apa":"Vollbrecht, J., Wiebeler, C., Bock, H., Schumacher, S., & Kitzerow, H.-S. (2019). Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis. The Journal of Physical Chemistry C, 123(7), 4483–4492. https://doi.org/10.1021/acs.jpcc.8b10730","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,” The Journal of Physical Chemistry C, vol. 123, no. 7, pp. 4483–4492, 2019, doi: 10.1021/acs.jpcc.8b10730.","short":"J. Vollbrecht, C. Wiebeler, H. Bock, S. Schumacher, H.-S. Kitzerow, The Journal of Physical Chemistry C 123 (2019) 4483–4492."},"type":"journal_article","page":"4483-4492","title":"Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"313"},{"_id":"230"}],"doi":"10.1021/acs.jpcc.8b10730","date_updated":"2023-01-26T11:44:42Z","language":[{"iso":"eng"}]},{"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"status":"public","date_created":"2021-10-08T10:41:52Z","author":[{"first_name":"Evelyn","full_name":"Jantsch, Evelyn","last_name":"Jantsch"},{"last_name":"Weinberger","id":"11848","first_name":"Christian","full_name":"Weinberger, Christian"},{"full_name":"Tiemann, Michael","orcid":"0000-0003-1711-2722","first_name":"Michael","id":"23547","last_name":"Tiemann"},{"full_name":"Koop, Thomas","first_name":"Thomas","last_name":"Koop"}],"quality_controlled":"1","publication":"The Journal of Physical Chemistry C","department":[{"_id":"35"},{"_id":"2"},{"_id":"307"}],"title":"Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores","user_id":"23547","article_type":"original","abstract":[{"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.","lang":"eng"}],"year":"2019","citation":{"apa":"Jantsch, E., Weinberger, C., Tiemann, M., & Koop, T. (2019). Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores. The Journal of Physical Chemistry C, 24566–24574. https://doi.org/10.1021/acs.jpcc.9b06527","ama":"Jantsch E, Weinberger C, Tiemann M, Koop T. Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores. The Journal of Physical Chemistry C. Published online 2019:24566-24574. doi:10.1021/acs.jpcc.9b06527","chicago":"Jantsch, Evelyn, Christian Weinberger, Michael Tiemann, and Thomas Koop. “Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores.” The Journal of Physical Chemistry C, 2019, 24566–74. https://doi.org/10.1021/acs.jpcc.9b06527.","bibtex":"@article{Jantsch_Weinberger_Tiemann_Koop_2019, title={Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores}, DOI={10.1021/acs.jpcc.9b06527}, 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.” The Journal of Physical Chemistry C, 2019, pp. 24566–74, doi:10.1021/acs.jpcc.9b06527.","short":"E. Jantsch, C. Weinberger, M. Tiemann, T. Koop, The Journal of Physical Chemistry C (2019) 24566–24574.","ieee":"E. Jantsch, C. Weinberger, M. Tiemann, and T. Koop, “Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores,” The Journal of Physical Chemistry C, pp. 24566–24574, 2019, doi: 10.1021/acs.jpcc.9b06527."},"type":"journal_article","page":"24566-24574","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.9b06527","date_updated":"2023-03-08T08:31:45Z","_id":"25904"},{"publication":"The Journal of Physical Chemistry C","author":[{"full_name":"Badalov, S. V.","first_name":"S. V.","last_name":"Badalov"},{"last_name":"Yagmurcukardes","full_name":"Yagmurcukardes, M.","first_name":"M."},{"full_name":"Peeters, F. M.","first_name":"F. M.","last_name":"Peeters"},{"full_name":"Sahin, H.","first_name":"H.","last_name":"Sahin"}],"date_created":"2020-09-09T15:53:54Z","status":"public","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"extern":"1","user_id":"78800","title":"Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation","language":[{"iso":"eng"}],"page":"28302-28309","citation":{"chicago":"Badalov, S. V., M. Yagmurcukardes, F. M. Peeters, and H. Sahin. “Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation.” The Journal of Physical Chemistry C, 2018, 28302–9. https://doi.org/10.1021/acs.jpcc.8b07353.","ama":"Badalov SV, Yagmurcukardes M, Peeters FM, Sahin H. Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation. The Journal of Physical Chemistry C. 2018:28302-28309. doi:10.1021/acs.jpcc.8b07353","apa":"Badalov, S. V., Yagmurcukardes, M., Peeters, F. M., & Sahin, H. (2018). Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation. The Journal of Physical Chemistry C, 28302–28309. https://doi.org/10.1021/acs.jpcc.8b07353","bibtex":"@article{Badalov_Yagmurcukardes_Peeters_Sahin_2018, title={Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation}, DOI={10.1021/acs.jpcc.8b07353}, 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.” The Journal of Physical Chemistry C, 2018, pp. 28302–09, doi:10.1021/acs.jpcc.8b07353.","short":"S.V. Badalov, M. Yagmurcukardes, F.M. Peeters, H. Sahin, The Journal of Physical Chemistry C (2018) 28302–28309.","ieee":"S. V. Badalov, M. Yagmurcukardes, F. M. Peeters, and H. Sahin, “Enhanced Stability of Single-Layer w-Gallenene through Hydrogenation,” The Journal of Physical Chemistry C, pp. 28302–28309, 2018."},"year":"2018","type":"journal_article","_id":"19214","date_updated":"2022-01-06T06:54:00Z","doi":"10.1021/acs.jpcc.8b07353"},{"language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.7b12609","date_updated":"2023-01-10T13:17:01Z","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","department":[{"_id":"15"},{"_id":"230"},{"_id":"313"}],"title":"Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer","page":"4600-4606","type":"journal_article","year":"2018","citation":{"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={10.1021/acs.jpcc.7b12609}, 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} }","mla":"Atorf, Bernhard, et al. “Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer.” The Journal of Physical Chemistry C, vol. 122, no. 8, American Chemical Society (ACS), 2018, pp. 4600–06, doi:10.1021/acs.jpcc.7b12609.","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.” The Journal of Physical Chemistry C 122, no. 8 (2018): 4600–4606. https://doi.org/10.1021/acs.jpcc.7b12609.","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. The Journal of Physical Chemistry C. 2018;122(8):4600-4606. doi:10.1021/acs.jpcc.7b12609","apa":"Atorf, B., Rasouli, H., Mühlenbernd, H., Reineke, B. J., Zentgraf, T., & Kitzerow, H.-S. (2018). Switchable Plasmonic Holograms Utilizing the Electro-Optic Effect of a Liquid-Crystal Circular Polarizer. The Journal of Physical Chemistry C, 122(8), 4600–4606. https://doi.org/10.1021/acs.jpcc.7b12609","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,” The Journal of Physical Chemistry C, vol. 122, no. 8, pp. 4600–4606, 2018, doi: 10.1021/acs.jpcc.7b12609.","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."},"issue":"8","_id":"1764","intvolume":" 122","date_created":"2018-03-23T13:12:39Z","status":"public","volume":122,"publication":"The Journal of Physical Chemistry C","author":[{"last_name":"Atorf","first_name":"Bernhard","full_name":"Atorf, Bernhard"},{"full_name":"Rasouli, Hoda","first_name":"Hoda","last_name":"Rasouli"},{"last_name":"Mühlenbernd","first_name":"Holger","full_name":"Mühlenbernd, Holger"},{"full_name":"Reineke, Bernhard J.","first_name":"Bernhard J.","last_name":"Reineke"},{"orcid":"0000-0002-8662-1101","full_name":"Zentgraf, Thomas","first_name":"Thomas","id":"30525","last_name":"Zentgraf"},{"last_name":"Kitzerow","id":"254","first_name":"Heinz-Siegfried","full_name":"Kitzerow, Heinz-Siegfried"}],"publisher":"American Chemical Society (ACS)","user_id":"14931"},{"status":"public","date_created":"2021-10-13T13:31:20Z","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"author":[{"last_name":"Laube","first_name":"Jens","full_name":"Laube, Jens"},{"first_name":"Michael","full_name":"Dörmann, Michael","last_name":"Dörmann"},{"first_name":"Hans-Joachim","full_name":"Schmid, Hans-Joachim","last_name":"Schmid","id":"464"},{"last_name":"Mädler","full_name":"Mädler, Lutz","first_name":"Lutz"},{"full_name":"Colombi Ciacchi, Lucio","first_name":"Lucio","last_name":"Colombi Ciacchi"}],"publication":"The Journal of Physical Chemistry C","user_id":"70093","title":"Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity","abstract":[{"lang":"eng","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."}],"language":[{"iso":"eng"}],"type":"journal_article","citation":{"short":"J. Laube, M. Dörmann, H.-J. Schmid, L. Mädler, L. Colombi Ciacchi, The Journal of Physical Chemistry C (2017) 15294–15303.","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,” The Journal of Physical Chemistry C, pp. 15294–15303, 2017, doi: 10.1021/acs.jpcc.7b05655.","apa":"Laube, J., Dörmann, M., Schmid, H.-J., Mädler, L., & Colombi Ciacchi, L. (2017). Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity. The Journal of Physical Chemistry C, 15294–15303. https://doi.org/10.1021/acs.jpcc.7b05655","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. The Journal of Physical Chemistry C. Published online 2017:15294-15303. doi:10.1021/acs.jpcc.7b05655","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.” The Journal of Physical Chemistry C, 2017, 15294–303. https://doi.org/10.1021/acs.jpcc.7b05655.","bibtex":"@article{Laube_Dörmann_Schmid_Mädler_Colombi Ciacchi_2017, title={Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity}, DOI={10.1021/acs.jpcc.7b05655}, 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} }","mla":"Laube, Jens, et al. “Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity.” The Journal of Physical Chemistry C, 2017, pp. 15294–303, doi:10.1021/acs.jpcc.7b05655."},"year":"2017","page":"15294-15303","doi":"10.1021/acs.jpcc.7b05655","date_updated":"2022-01-06T06:57:16Z","_id":"26106"},{"language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.6b09935","date_updated":"2022-01-06T06:51:35Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","page":"2192-2200","citation":{"chicago":"Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.","ama":"Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935","apa":"Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., … Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935","bibtex":"@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}, volume={121}, DOI={10.1021/acs.jpcc.6b09935}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.}, year={2017}, pages={2192–2200} }","mla":"Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.","short":"H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.","ieee":"H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017."},"type":"journal_article","year":"2017","funded_apc":"1","_id":"13424","intvolume":" 121","date_created":"2019-09-20T12:14:02Z","status":"public","volume":121,"publication":"The Journal of Physical Chemistry C","author":[{"id":"26687","last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"last_name":"Paszkiewicz","full_name":"Paszkiewicz, M.","first_name":"M."},{"last_name":"Allegretti","first_name":"F.","full_name":"Allegretti, F."},{"last_name":"Duncan","full_name":"Duncan, D. A.","first_name":"D. A."},{"last_name":"Tebi","first_name":"S.","full_name":"Tebi, S."},{"last_name":"Deimel","full_name":"Deimel, P. S.","first_name":"P. S."},{"last_name":"Casado Aguilar","first_name":"P.","full_name":"Casado Aguilar, P."},{"full_name":"Zhang, Y.-Q.","first_name":"Y.-Q.","last_name":"Zhang"},{"full_name":"Papageorgiou, A. C.","first_name":"A. C.","last_name":"Papageorgiou"},{"last_name":"Koch","full_name":"Koch, R.","first_name":"R."},{"full_name":"Barth, J. V.","first_name":"J. V.","last_name":"Barth"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Müllegger","full_name":"Müllegger, S.","first_name":"S."},{"full_name":"Schöfberger, W.","first_name":"W.","last_name":"Schöfberger"},{"last_name":"Klappenberger","first_name":"F.","full_name":"Klappenberger, F."},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"},{"last_name":"Gerstmann","id":"171","first_name":"Uwe","full_name":"Gerstmann, Uwe"}],"user_id":"16199"}]