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Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties. <i>The Journal of Physical Chemistry C</i>, <i>127</i>(4), 1973–1980. <a href=\"https://doi.org/10.1021/acs.jpcc.2c07316\">https://doi.org/10.1021/acs.jpcc.2c07316</a>"},"publisher":"American Chemical Society (ACS)","date_updated":"2024-06-24T06:30:35Z","volume":127,"date_created":"2024-06-24T06:10:39Z","author":[{"first_name":"Lukas","last_name":"Meier","full_name":"Meier, Lukas"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"title":"Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties","doi":"10.1021/acs.jpcc.2c07316"},{"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"_id":"33690","user_id":"71051","department":[{"_id":"613"}],"status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry C","title":"Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?","doi":"10.1021/acs.jpcc.2c02984","publisher":"American Chemical Society (ACS)","date_updated":"2022-10-11T08:22:03Z","date_created":"2022-10-11T08:21:47Z","author":[{"first_name":"Josefa","last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa"},{"last_name":"Chugh","id":"71511","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"first_name":"Alexander S.","full_name":"Novikov, Alexander S.","last_name":"Novikov"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, Hossein"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Szyszka, Bernd","last_name":"Szyszka","first_name":"Bernd"},{"first_name":"Markus R.","last_name":"Wagner","full_name":"Wagner, Markus R."},{"last_name":"Muydinov","full_name":"Muydinov, Ruslan","first_name":"Ruslan"}],"volume":126,"year":"2022","citation":{"apa":"Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., &#38; Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? <i>The Journal of Physical Chemistry C</i>, <i>126</i>(38), 16215–16226. <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">https://doi.org/10.1021/acs.jpcc.2c02984</a>","bibtex":"@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>}, 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} }","mla":"Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” <i>The Journal of Physical Chemistry C</i>, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>.","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 <i>et al.</i>, “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” <i>The Journal of Physical Chemistry C</i>, vol. 126, no. 38, pp. 16215–16226, 2022, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>.","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?” <i>The Journal of Physical Chemistry C</i> 126, no. 38 (2022): 16215–26. <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">https://doi.org/10.1021/acs.jpcc.2c02984</a>.","ama":"Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? <i>The Journal of Physical Chemistry C</i>. 2022;126(38):16215-16226. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>"},"page":"16215-16226","intvolume":"       126","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"issue":"38"},{"year":"2021","issue":"25","title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials","date_created":"2022-10-10T08:17:26Z","publisher":"American Chemical Society (ACS)","publication":"The Journal of Physical Chemistry C","language":[{"iso":"eng"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"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={<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>}, 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.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 25, American Chemical Society (ACS), 2021, pp. 13749–58, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>.","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.","apa":"Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., &#38; Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(25), 13749–13758. <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">https://doi.org/10.1021/acs.jpcc.1c03947</a>","ieee":"S. K. Sahoo <i>et al.</i>, “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 25, pp. 13749–13758, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>.","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.” <i>The Journal of Physical Chemistry C</i> 125, no. 25 (2021): 13749–58. <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">https://doi.org/10.1021/acs.jpcc.1c03947</a>.","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. <i>The Journal of Physical Chemistry C</i>. 2021;125(25):13749-13758. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>"},"page":"13749-13758","intvolume":"       125","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"doi":"10.1021/acs.jpcc.1c03947","author":[{"first_name":"Sudhir K.","last_name":"Sahoo","full_name":"Sahoo, Sudhir K."},{"first_name":"Ivo F.","last_name":"Teixeira","full_name":"Teixeira, Ivo F."},{"first_name":"Aakash","last_name":"Naik","full_name":"Naik, Aakash"},{"first_name":"Julian Joachim","last_name":"Heske","full_name":"Heske, Julian Joachim","id":"53238"},{"last_name":"Cruz","full_name":"Cruz, Daniel","first_name":"Daniel"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"first_name":"Aleksandr","last_name":"Savateev","full_name":"Savateev, Aleksandr"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"}],"volume":125,"date_updated":"2022-10-10T08:18:22Z","status":"public","type":"journal_article","user_id":"71051","department":[{"_id":"613"}],"_id":"33651"},{"title":"Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO<sub>2</sub> Hydrogenation","date_created":"2023-01-30T16:49:18Z","publisher":"American Chemical Society (ACS)","year":"2021","issue":"27","language":[{"iso":"eng"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"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"}],"publication":"The Journal of Physical Chemistry C","doi":"10.1021/acs.jpcc.1c02074","author":[{"full_name":"Nguyen, Hoang-Huy","last_name":"Nguyen","first_name":"Hoang-Huy"},{"last_name":"Li","full_name":"Li, Zheng","first_name":"Zheng"},{"first_name":"Toni","full_name":"Enenkel, Toni","last_name":"Enenkel"},{"last_name":"Hildebrand","full_name":"Hildebrand, Joachim","first_name":"Joachim"},{"first_name":"Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","id":"47241"},{"full_name":"Dyballa, Michael","last_name":"Dyballa","first_name":"Michael"},{"full_name":"Estes, Deven P.","last_name":"Estes","first_name":"Deven P."}],"volume":125,"date_updated":"2023-01-31T08:06:00Z","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 CO<sub>2</sub> Hydrogenation. <i>The Journal of Physical Chemistry C</i>. 2021;125(27):14627-14635. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c02074\">10.1021/acs.jpcc.1c02074</a>","ieee":"H.-H. Nguyen <i>et al.</i>, “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO<sub>2</sub> Hydrogenation,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 27, pp. 14627–14635, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c02074\">10.1021/acs.jpcc.1c02074</a>.","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 CO<sub>2</sub> Hydrogenation.” <i>The Journal of Physical Chemistry C</i> 125, no. 27 (2021): 14627–35. <a href=\"https://doi.org/10.1021/acs.jpcc.1c02074\">https://doi.org/10.1021/acs.jpcc.1c02074</a>.","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.","mla":"Nguyen, Hoang-Huy, et al. “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO<sub>2</sub> Hydrogenation.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 27, American Chemical Society (ACS), 2021, pp. 14627–35, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c02074\">10.1021/acs.jpcc.1c02074</a>.","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 CO<sub>2</sub> Hydrogenation}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c02074\">10.1021/acs.jpcc.1c02074</a>}, 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} }","apa":"Nguyen, H.-H., Li, Z., Enenkel, T., Hildebrand, J., Bauer, M., Dyballa, M., &#38; Estes, D. P. (2021). Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO<sub>2</sub> Hydrogenation. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(27), 14627–14635. <a href=\"https://doi.org/10.1021/acs.jpcc.1c02074\">https://doi.org/10.1021/acs.jpcc.1c02074</a>"},"intvolume":"       125","page":"14627-14635","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"article_type":"original","user_id":"48467","department":[{"_id":"35"},{"_id":"306"}],"_id":"41002","status":"public","type":"journal_article"},{"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"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"29748","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","date_updated":"2023-04-20T16:04:22Z","publisher":"American Chemical Society (ACS)","author":[{"first_name":"Diana","full_name":"Slawig, Diana","last_name":"Slawig"},{"last_name":"Gruschwitz","full_name":"Gruschwitz, Markus","first_name":"Markus"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Christoph","full_name":"Tegenkamp, Christoph","last_name":"Tegenkamp"}],"date_created":"2022-02-03T15:37:32Z","volume":125,"title":"Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene","doi":"10.1021/acs.jpcc.1c06320","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"issue":"36","year":"2021","citation":{"apa":"Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., &#38; Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(36), 20087–20093. <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">https://doi.org/10.1021/acs.jpcc.1c06320</a>","short":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.","bibtex":"@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>}, 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.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>.","ama":"Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. <i>The Journal of Physical Chemistry C</i>. 2021;125(36):20087-20093. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>","chicago":"Slawig, Diana, Markus Gruschwitz, Uwe Gerstmann, Eva Rauls, and Christoph Tegenkamp. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” <i>The Journal of Physical Chemistry C</i> 125, no. 36 (2021): 20087–93. <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">https://doi.org/10.1021/acs.jpcc.1c06320</a>.","ieee":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 36, pp. 20087–20093, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>."},"intvolume":"       125","page":"20087-20093"},{"type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"40433","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"issue":"40","year":"2021","citation":{"mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 40, American Chemical Society (ACS), 2021, pp. 21824–30, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>.","bibtex":"@article{Dong_Schumacher_2021, title={Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>}, number={40}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2021}, pages={21824–21830} }","short":"C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 125 (2021) 21824–21830.","apa":"Dong, C.-D., &#38; Schumacher, S. (2021). Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(40), 21824–21830. <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">https://doi.org/10.1021/acs.jpcc.1c05666</a>","ama":"Dong C-D, Schumacher S. Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. <i>The Journal of Physical Chemistry C</i>. 2021;125(40):21824-21830. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>","ieee":"C.-D. Dong and S. Schumacher, “Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 40, pp. 21824–21830, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>.","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors.” <i>The Journal of Physical Chemistry C</i> 125, no. 40 (2021): 21824–30. <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">https://doi.org/10.1021/acs.jpcc.1c05666</a>."},"intvolume":"       125","page":"21824-21830","date_updated":"2025-12-16T11:17:39Z","publisher":"American Chemical Society (ACS)","date_created":"2023-01-26T15:49:13Z","author":[{"last_name":"Dong","id":"67188","full_name":"Dong, Chuan-Ding","first_name":"Chuan-Ding"},{"full_name":"Schumacher, Stefan","id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"}],"volume":125,"title":"Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors","doi":"10.1021/acs.jpcc.1c05666"},{"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","user_id":"61189","_id":"20496","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"keyword":["pc2-ressources"],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","page":"15007-15014","citation":{"ama":"Streiter M, Fischer TG, Wiebeler C, et al. Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN. <i>The Journal of Physical Chemistry C</i>. 2020:15007-15014. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">10.1021/acs.jpcc.0c03341</a>","chicago":"Streiter, Martin, Tillmann G. Fischer, Christian Wiebeler, Sebastian Reichert, Jörn Langenickel, Kirsten Zeitler, and Carsten Deibel. “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN.” <i>The Journal of Physical Chemistry C</i>, 2020, 15007–14. <a href=\"https://doi.org/10.1021/acs.jpcc.0c03341\">https://doi.org/10.1021/acs.jpcc.0c03341</a>.","ieee":"M. Streiter <i>et al.</i>, “Impact of Chlorine on the Internal Transition Rates and Excited States of the Thermally Delayed Activated Fluorescence Molecule 3CzClIPN,” <i>The Journal of Physical Chemistry C</i>, pp. 15007–15014, 2020.","apa":"Streiter, M., Fischer, T. G., Wiebeler, C., Reichert, S., Langenickel, J., Zeitler, K., &#38; Deibel, C. (2020). 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Streiter, T.G. Fischer, C. Wiebeler, S. Reichert, J. Langenickel, K. Zeitler, C. 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G., Güsken, N. A., Oulton, R. F., Keshmiri, H., Luong, M. A., Robin, E., den Hertog, M. I., &#38; Lugstein, A. (2020). Stimulated Raman Scattering in Ge Nanowires. <i>The Journal of Physical Chemistry C</i>, <i>124</i>(25), 13872–13877. <a href=\"https://doi.org/10.1021/acs.jpcc.0c02602\">https://doi.org/10.1021/acs.jpcc.0c02602</a>","bibtex":"@article{Sistani_Bartmann_Güsken_Oulton_Keshmiri_Luong_Robin_den Hertog_Lugstein_2020, title={Stimulated Raman Scattering in Ge Nanowires}, volume={124}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.0c02602\">10.1021/acs.jpcc.0c02602</a>}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Sistani, Masiar and Bartmann, Maximilian G. and Güsken, Nicholas Alexander and Oulton, Rupert F. and Keshmiri, Hamid and Luong, Minh Anh and Robin, Eric and den Hertog, Martien I. and Lugstein, Alois}, year={2020}, pages={13872–13877} }","short":"M. Sistani, M.G. Bartmann, N.A. Güsken, R.F. 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Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces. <i>The Journal of Physical Chemistry C</i>. 2019;123(11):6537-6548. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">10.1021/acs.jpcc.8b12039</a>","ieee":"S. K. Peter <i>et al.</i>, “Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces,” <i>The Journal of Physical Chemistry C</i>, vol. 123, no. 11, pp. 6537–6548, 2019.","chicago":"Peter, Sophia Katharina, Corinna Kaulen, Alexander Hoffmann, Wojciech Ogieglo, Silvia Karthäuser, Melanie Homberger, Sonja Herres-Pawlis, and Ulrich Simon. “Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces.” <i>The Journal of Physical Chemistry C</i> 123, no. 11 (2019): 6537–48. <a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">https://doi.org/10.1021/acs.jpcc.8b12039</a>.","apa":"Peter, S. K., Kaulen, C., Hoffmann, A., Ogieglo, W., Karthäuser, S., Homberger, M., … Simon, U. (2019). Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces. <i>The Journal of Physical Chemistry C</i>, <i>123</i>(11), 6537–6548. <a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">https://doi.org/10.1021/acs.jpcc.8b12039</a>","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={<a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">10.1021/acs.jpcc.8b12039</a>}, number={11}, journal={The Journal of Physical Chemistry C}, author={Peter, Sophia Katharina and Kaulen, Corinna and Hoffmann, Alexander and Ogieglo, Wojciech and Karthäuser, Silvia and Homberger, Melanie and Herres-Pawlis, Sonja and Simon, Ulrich}, year={2019}, pages={6537–6548} }","mla":"Peter, Sophia Katharina, et al. “Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces.” <i>The Journal of Physical Chemistry C</i>, vol. 123, no. 11, 2019, pp. 6537–48, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b12039\">10.1021/acs.jpcc.8b12039</a>."},"year":"2019","volume":123,"date_created":"2019-10-28T12:51:58Z","author":[{"last_name":"Peter","full_name":"Peter, Sophia Katharina","first_name":"Sophia Katharina"},{"first_name":"Corinna","last_name":"Kaulen","full_name":"Kaulen, Corinna"},{"first_name":"Alexander","last_name":"Hoffmann","full_name":"Hoffmann, Alexander"},{"full_name":"Ogieglo, Wojciech","last_name":"Ogieglo","first_name":"Wojciech"},{"first_name":"Silvia","last_name":"Karthäuser","full_name":"Karthäuser, Silvia"},{"first_name":"Melanie","last_name":"Homberger","full_name":"Homberger, Melanie"},{"first_name":"Sonja","last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja"},{"last_name":"Simon","full_name":"Simon, Ulrich","first_name":"Ulrich"}],"date_updated":"2022-01-06T06:51:52Z","doi":"10.1021/acs.jpcc.8b12039","title":"Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces"},{"page":"1285-1291","citation":{"ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The Journal of Physical Chemistry C</i>. Published online 2019:1285-1291. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>","chicago":"Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i>, 2019, 1285–91. <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">https://doi.org/10.1021/acs.jpcc.9b08781</a>.","ieee":"M. Guc <i>et al.</i>, “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” <i>The Journal of Physical Chemistry C</i>, pp. 1285–1291, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>.","apa":"Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T., Becerril-Romero, I., Pérez-Rodríguez, A., Kaufmann, C. A., &#38; Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The Journal of Physical Chemistry C</i>, 1285–1291. <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">https://doi.org/10.1021/acs.jpcc.9b08781</a>","short":"M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C (2019) 1285–1291.","bibtex":"@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i>, 2019, pp. 1285–91, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>."},"year":"2019","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","doi":"10.1021/acs.jpcc.9b08781","title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations","date_created":"2020-01-30T13:06:31Z","author":[{"first_name":"Maxim","last_name":"Guc","full_name":"Guc, Maxim"},{"first_name":"Tim","last_name":"Kodalle","full_name":"Kodalle, Tim"},{"last_name":"Kormath Madam Raghupathy","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"first_name":"Hossein","id":"71051","full_name":"Mirhosseini, Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Becerril-Romero","full_name":"Becerril-Romero, Ignacio","first_name":"Ignacio"},{"first_name":"Alejandro","full_name":"Pérez-Rodríguez, Alejandro","last_name":"Pérez-Rodríguez"},{"first_name":"Christian A.","last_name":"Kaufmann","full_name":"Kaufmann, Christian A."},{"first_name":"Victor","last_name":"Izquierdo-Roca","full_name":"Izquierdo-Roca, Victor"}],"date_updated":"2022-07-21T09:39:59Z","status":"public","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"}],"publication":"The Journal of Physical Chemistry C","type":"journal_article","language":[{"iso":"eng"}],"user_id":"71051","_id":"15723"},{"title":"Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores","doi":"10.1021/acs.jpcc.9b06527","date_updated":"2023-03-08T08:31:45Z","date_created":"2021-10-08T10:41:52Z","author":[{"first_name":"Evelyn","last_name":"Jantsch","full_name":"Jantsch, Evelyn"},{"full_name":"Weinberger, Christian","id":"11848","last_name":"Weinberger","first_name":"Christian"},{"first_name":"Michael","id":"23547","full_name":"Tiemann, Michael","last_name":"Tiemann","orcid":"0000-0003-1711-2722"},{"last_name":"Koop","full_name":"Koop, Thomas","first_name":"Thomas"}],"year":"2019","page":"24566-24574","citation":{"chicago":"Jantsch, Evelyn, Christian Weinberger, Michael Tiemann, and Thomas Koop. “Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores.” <i>The Journal of Physical Chemistry C</i>, 2019, 24566–74. <a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">https://doi.org/10.1021/acs.jpcc.9b06527</a>.","ieee":"E. Jantsch, C. Weinberger, M. Tiemann, and T. Koop, “Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores,” <i>The Journal of Physical Chemistry C</i>, pp. 24566–24574, 2019, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">10.1021/acs.jpcc.9b06527</a>.","ama":"Jantsch E, Weinberger C, Tiemann M, Koop T. Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores. <i>The Journal of Physical Chemistry C</i>. Published online 2019:24566-24574. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">10.1021/acs.jpcc.9b06527</a>","apa":"Jantsch, E., Weinberger, C., Tiemann, M., &#38; Koop, T. (2019). Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores. <i>The Journal of Physical Chemistry C</i>, 24566–24574. <a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">https://doi.org/10.1021/acs.jpcc.9b06527</a>","short":"E. Jantsch, C. Weinberger, M. Tiemann, T. Koop, The Journal of Physical Chemistry C (2019) 24566–24574.","mla":"Jantsch, Evelyn, et al. “Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores.” <i>The Journal of Physical Chemistry C</i>, 2019, pp. 24566–74, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">10.1021/acs.jpcc.9b06527</a>.","bibtex":"@article{Jantsch_Weinberger_Tiemann_Koop_2019, title={Phase Transitions of Ice in Aqueous Salt Solutions within Nanometer-Sized Pores}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b06527\">10.1021/acs.jpcc.9b06527</a>}, journal={The Journal of Physical Chemistry C}, author={Jantsch, Evelyn and Weinberger, Christian and Tiemann, Michael and Koop, Thomas}, year={2019}, pages={24566–24574} }"},"publication_identifier":{"issn":["1932-7447","1932-7455"]},"quality_controlled":"1","publication_status":"published","article_type":"original","language":[{"iso":"eng"}],"_id":"25904","department":[{"_id":"35"},{"_id":"2"},{"_id":"307"}],"user_id":"23547","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"}],"status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article"}]