[{"title":"Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole","user_id":"100167","extern":"1","volume":14,"date_created":"2023-05-16T20:22:06Z","status":"public","department":[{"_id":"803"}],"publication":"J. Phys. Chem. Lett.","author":[{"full_name":"Codescu, M.-A.","first_name":"M.-A.","last_name":"Codescu"},{"last_name":"Kunze","first_name":"T.","full_name":"Kunze, T."},{"full_name":"Weiß, M.","first_name":"M.","last_name":"Weiß"},{"full_name":"Brehm, Martin","first_name":"Martin","id":"100167","last_name":"Brehm"},{"last_name":"Kornilov","first_name":"O.","full_name":"Kornilov, O."},{"last_name":"Sebastiani","full_name":"Sebastiani, D.","first_name":"D."},{"first_name":"E. T. J.","full_name":"Nibbering, E. T. J.","last_name":"Nibbering"}],"doi":"10.1021/acs.jpclett.3c00595","_id":"45013","date_updated":"2023-05-16T20:49:18Z","intvolume":" 14","page":"4775-4785","type":"journal_article","citation":{"short":"M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.","ieee":"M.-A. Codescu et al., “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole,” J. Phys. Chem. Lett., vol. 14, pp. 4775–4785, 2023, doi: 10.1021/acs.jpclett.3c00595.","apa":"Codescu, M.-A., Kunze, T., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., & Nibbering, E. T. J. (2023). Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J. Phys. Chem. Lett., 14, 4775–4785. https://doi.org/10.1021/acs.jpclett.3c00595","ama":"Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J Phys Chem Lett. 2023;14:4775-4785. doi:10.1021/acs.jpclett.3c00595","chicago":"Codescu, M.-A., T. Kunze, M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” J. Phys. Chem. Lett. 14 (2023): 4775–85. https://doi.org/10.1021/acs.jpclett.3c00595.","mla":"Codescu, M. A., et al. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” J. Phys. Chem. Lett., vol. 14, 2023, pp. 4775–85, doi:10.1021/acs.jpclett.3c00595.","bibtex":"@article{Codescu_Kunze_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2023, title={Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole}, volume={14}, DOI={10.1021/acs.jpclett.3c00595}, journal={J. Phys. Chem. Lett.}, author={Codescu, M.-A. and Kunze, T. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2023}, pages={4775–4785} }"},"year":"2023","language":[{"iso":"eng"}]},{"date_updated":"2023-05-16T20:49:07Z","_id":"45012","doi":"10.1039/D2CP05636D","page":"8755-8766","type":"journal_article","year":"2023","citation":{"mla":"Roos, E., et al. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys., vol. 25 (12), 2023, pp. 8755–66, doi:10.1039/D2CP05636D.","bibtex":"@article{Roos_Sebastiani_Brehm_2023, title={A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures}, volume={25 (12)}, DOI={10.1039/D2CP05636D}, journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Sebastiani, D. and Brehm, Martin}, year={2023}, pages={8755–8766} }","apa":"Roos, E., Sebastiani, D., & Brehm, M. (2023). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. Phys. Chem. Chem. Phys., 25 (12), 8755–8766. https://doi.org/10.1039/D2CP05636D","ama":"Roos E, Sebastiani D, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2023;25 (12):8755-8766. doi:10.1039/D2CP05636D","chicago":"Roos, E., D. Sebastiani, and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 25 (12) (2023): 8755–66. https://doi.org/10.1039/D2CP05636D.","ieee":"E. Roos, D. Sebastiani, and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures,” Phys. Chem. Chem. Phys., vol. 25 (12), pp. 8755–8766, 2023, doi: 10.1039/D2CP05636D.","short":"E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766."},"language":[{"iso":"eng"}],"extern":"1","title":"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures","user_id":"100167","publication":"Phys. Chem. Chem. Phys.","department":[{"_id":"803"}],"author":[{"first_name":"E.","full_name":"Roos, E.","last_name":"Roos"},{"first_name":"D.","full_name":"Sebastiani, D.","last_name":"Sebastiani"},{"first_name":"Martin","full_name":"Brehm, Martin","last_name":"Brehm","id":"100167"}],"volume":"25 (12)","date_created":"2023-05-16T20:22:06Z","status":"public"},{"volume":"61 (5)","status":"public","date_created":"2023-05-16T20:22:06Z","author":[{"last_name":"Radicke","first_name":"J.","full_name":"Radicke, J."},{"last_name":"Roos","first_name":"E.","full_name":"Roos, E."},{"last_name":"Sebastiani","first_name":"D.","full_name":"Sebastiani, D."},{"first_name":"Martin","full_name":"Brehm, Martin","last_name":"Brehm","id":"100167"},{"full_name":"Kressler, J.","first_name":"J.","last_name":"Kressler"}],"publication":"J. Polym. Sci.","department":[{"_id":"803"}],"title":"Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose","user_id":"100167","extern":"1","citation":{"chicago":"Radicke, J., E. Roos, D. Sebastiani, Martin Brehm, and J. Kressler. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” J. Polym. Sci. 61 (5) (2023): 372–84. https://doi.org/10.1002/pol.20220687.","apa":"Radicke, J., Roos, E., Sebastiani, D., Brehm, M., & Kressler, J. (2023). Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J. Polym. Sci., 61 (5), 372–384. https://doi.org/10.1002/pol.20220687","ama":"Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J Polym Sci. 2023;61 (5):372-384. doi:10.1002/pol.20220687","mla":"Radicke, J., et al. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” J. Polym. Sci., vol. 61 (5), 2023, pp. 372–84, doi:10.1002/pol.20220687.","bibtex":"@article{Radicke_Roos_Sebastiani_Brehm_Kressler_2023, title={Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose}, volume={61 (5)}, DOI={10.1002/pol.20220687}, journal={J. Polym. Sci.}, author={Radicke, J. and Roos, E. and Sebastiani, D. and Brehm, Martin and Kressler, J.}, year={2023}, pages={372–384} }","short":"J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.","ieee":"J. Radicke, E. Roos, D. Sebastiani, M. Brehm, and J. Kressler, “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose,” J. Polym. Sci., vol. 61 (5), pp. 372–384, 2023, doi: 10.1002/pol.20220687."},"year":"2023","type":"journal_article","page":"372-384","language":[{"iso":"eng"}],"doi":"10.1002/pol.20220687","date_updated":"2023-05-16T20:48:58Z","_id":"45011"},{"title":"Second-harmonic generation in atomically thin 1T−TiSe2 and its possible origin from charge density wave transitions","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","department":[{"_id":"613"}],"doi":"10.1103/physrevb.105.085409","date_updated":"2022-10-11T08:12:43Z","language":[{"iso":"eng"}],"user_id":"71051","date_created":"2022-10-11T08:12:23Z","status":"public","volume":105,"publication":"Physical Review B","publisher":"American Physical Society (APS)","author":[{"last_name":"Zhang","full_name":"Zhang, Ruiming","first_name":"Ruiming"},{"full_name":"Ruan, Wei","first_name":"Wei","last_name":"Ruan"},{"last_name":"Yu","full_name":"Yu, Junyao","first_name":"Junyao"},{"last_name":"Gao","first_name":"Libo","full_name":"Gao, Libo"},{"last_name":"Berger","first_name":"Helmuth","full_name":"Berger, Helmuth"},{"last_name":"Forró","full_name":"Forró, László","first_name":"László"},{"first_name":"Kenji","full_name":"Watanabe, Kenji","last_name":"Watanabe"},{"full_name":"Taniguchi, Takashi","first_name":"Takashi","last_name":"Taniguchi"},{"full_name":"Ranjbar, Ahmad","first_name":"Ahmad","last_name":"Ranjbar"},{"full_name":"Belosludov, Rodion V.","first_name":"Rodion V.","last_name":"Belosludov"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Bahramy","first_name":"Mohammad Saeed","full_name":"Bahramy, Mohammad Saeed"},{"full_name":"Xi, Xiaoxiang","first_name":"Xiaoxiang","last_name":"Xi"}],"issue":"8","article_number":"085409","intvolume":" 105","_id":"33679","type":"journal_article","citation":{"ieee":"R. Zhang et al., “Second-harmonic generation in atomically thin <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions,” Physical Review B, vol. 105, no. 8, Art. no. 085409, 2022, doi: 10.1103/physrevb.105.085409.","short":"R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi, A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B 105 (2022).","bibtex":"@article{Zhang_Ruan_Yu_Gao_Berger_Forró_Watanabe_Taniguchi_Ranjbar_Belosludov_et al._2022, title={Second-harmonic generation in atomically thin <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions}, volume={105}, DOI={10.1103/physrevb.105.085409}, number={8085409}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Zhang, Ruiming and Ruan, Wei and Yu, Junyao and Gao, Libo and Berger, Helmuth and Forró, László and Watanabe, Kenji and Taniguchi, Takashi and Ranjbar, Ahmad and Belosludov, Rodion V. and et al.}, year={2022} }","mla":"Zhang, Ruiming, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mn>1</Mml:Mn><mml:Mi>T</Mml:Mi><mml:Mtext>−</Mml:Mtext><mml:Mi>Ti</Mml:Mi><mml:Msub><mml:Mrow><mml:Mi>Se</Mml:Mi></Mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Msub></Mml:Math> and Its Possible Origin from Charge Density Wave Transitions.” Physical Review B, vol. 105, no. 8, 085409, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.085409.","chicago":"Zhang, Ruiming, Wei Ruan, Junyao Yu, Libo Gao, Helmuth Berger, László Forró, Kenji Watanabe, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mn>1</Mml:Mn><mml:Mi>T</Mml:Mi><mml:Mtext>−</Mml:Mtext><mml:Mi>Ti</Mml:Mi><mml:Msub><mml:Mrow><mml:Mi>Se</Mml:Mi></Mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Msub></Mml:Math> and Its Possible Origin from Charge Density Wave Transitions.” Physical Review B 105, no. 8 (2022). https://doi.org/10.1103/physrevb.105.085409.","ama":"Zhang R, Ruan W, Yu J, et al. Second-harmonic generation in atomically thin <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions. Physical Review B. 2022;105(8). doi:10.1103/physrevb.105.085409","apa":"Zhang, R., Ruan, W., Yu, J., Gao, L., Berger, H., Forró, L., Watanabe, K., Taniguchi, T., Ranjbar, A., Belosludov, R. V., Kühne, T., Bahramy, M. S., & Xi, X. (2022). Second-harmonic generation in atomically thin <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions. Physical Review B, 105(8), Article 085409. https://doi.org/10.1103/physrevb.105.085409"},"year":"2022"},{"article_number":"2110930","issue":"20","intvolume":" 32","_id":"33682","type":"journal_article","year":"2022","citation":{"ieee":"M. Khazaei et al., “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators,” Advanced Functional Materials, vol. 32, no. 20, Art. no. 2110930, 2022, doi: 10.1002/adfm.202110930.","short":"M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).","mla":"Khazaei, Mohammad, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials, vol. 32, no. 20, 2110930, Wiley, 2022, doi:10.1002/adfm.202110930.","bibtex":"@article{Khazaei_Ranjbar_Kang_Liang_Khaledialidusti_Bae_Raebiger_Wang_Han_Mizoguchi_et al._2022, title={Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators}, volume={32}, DOI={10.1002/adfm.202110930}, number={202110930}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Khazaei, Mohammad and Ranjbar, Ahmad and Kang, Yoon‐Gu and Liang, Yunye and Khaledialidusti, Rasoul and Bae, Soungmin and Raebiger, Hannes and Wang, Vei and Han, Myung Joon and Mizoguchi, Hiroshi and et al.}, year={2022} }","apa":"Khazaei, M., Ranjbar, A., Kang, Y., Liang, Y., Khaledialidusti, R., Bae, S., Raebiger, H., Wang, V., Han, M. J., Mizoguchi, H., Bahramy, M. S., Kühne, T., Belosludov, R. V., Ohno, K., & Hosono, H. (2022). Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials, 32(20), Article 2110930. https://doi.org/10.1002/adfm.202110930","ama":"Khazaei M, Ranjbar A, Kang Y, et al. Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials. 2022;32(20). doi:10.1002/adfm.202110930","chicago":"Khazaei, Mohammad, Ahmad Ranjbar, Yoon‐Gu Kang, Yunye Liang, Rasoul Khaledialidusti, Soungmin Bae, Hannes Raebiger, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials 32, no. 20 (2022). https://doi.org/10.1002/adfm.202110930."},"user_id":"71051","volume":32,"status":"public","date_created":"2022-10-11T08:15:11Z","publisher":"Wiley","author":[{"full_name":"Khazaei, Mohammad","first_name":"Mohammad","last_name":"Khazaei"},{"last_name":"Ranjbar","full_name":"Ranjbar, Ahmad","first_name":"Ahmad"},{"first_name":"Yoon‐Gu","full_name":"Kang, Yoon‐Gu","last_name":"Kang"},{"first_name":"Yunye","full_name":"Liang, Yunye","last_name":"Liang"},{"last_name":"Khaledialidusti","full_name":"Khaledialidusti, Rasoul","first_name":"Rasoul"},{"full_name":"Bae, Soungmin","first_name":"Soungmin","last_name":"Bae"},{"full_name":"Raebiger, Hannes","first_name":"Hannes","last_name":"Raebiger"},{"full_name":"Wang, Vei","first_name":"Vei","last_name":"Wang"},{"full_name":"Han, Myung Joon","first_name":"Myung Joon","last_name":"Han"},{"last_name":"Mizoguchi","first_name":"Hiroshi","full_name":"Mizoguchi, Hiroshi"},{"last_name":"Bahramy","first_name":"Mohammad S.","full_name":"Bahramy, Mohammad S."},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Belosludov","full_name":"Belosludov, Rodion V.","first_name":"Rodion V."},{"last_name":"Ohno","full_name":"Ohno, Kaoru","first_name":"Kaoru"},{"last_name":"Hosono","first_name":"Hideo","full_name":"Hosono, Hideo"}],"keyword":["Electrochemistry","Condensed Matter Physics","Biomaterials","Electronic","Optical and Magnetic Materials"],"publication":"Advanced Functional Materials","doi":"10.1002/adfm.202110930","date_updated":"2022-10-11T08:15:28Z","language":[{"iso":"eng"}],"title":"Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators","publication_status":"published","publication_identifier":{"issn":["1616-301X","1616-3028"]},"department":[{"_id":"613"}]},{"issue":"9","_id":"33676","intvolume":" 16","year":"2022","type":"journal_article","citation":{"bibtex":"@article{Schulze Lammers_López-Salas_Stein Siena_Mirhosseini_Yesilpinar_Heske_Kühne_Fuchs_Antonietti_Mönig_2022, title={Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks}, volume={16}, DOI={10.1021/acsnano.2c04439}, number={9}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Schulze Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini, Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and Fuchs, Harald and Antonietti, Markus and Mönig, Harry}, year={2022}, pages={14284–14296} }","mla":"Schulze Lammers, Bertram, et al. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano, vol. 16, no. 9, American Chemical Society (ACS), 2022, pp. 14284–96, doi:10.1021/acsnano.2c04439.","chicago":"Schulze Lammers, Bertram, Nieves López-Salas, Julya Stein Siena, Hossein Mirhosseini, Damla Yesilpinar, Julian Joachim Heske, Thomas Kühne, Harald Fuchs, Markus Antonietti, and Harry Mönig. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano 16, no. 9 (2022): 14284–96. https://doi.org/10.1021/acsnano.2c04439.","ama":"Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439","apa":"Schulze Lammers, B., López-Salas, N., Stein Siena, J., Mirhosseini, H., Yesilpinar, D., Heske, J. J., Kühne, T., Fuchs, H., Antonietti, M., & Mönig, H. (2022). Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano, 16(9), 14284–14296. https://doi.org/10.1021/acsnano.2c04439","ieee":"B. Schulze Lammers et al., “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,” ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi: 10.1021/acsnano.2c04439.","short":"B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296."},"page":"14284-14296","user_id":"71051","status":"public","date_created":"2022-10-11T08:09:28Z","volume":16,"publisher":"American Chemical Society (ACS)","author":[{"first_name":"Bertram","full_name":"Schulze Lammers, Bertram","last_name":"Schulze Lammers"},{"last_name":"López-Salas","first_name":"Nieves","full_name":"López-Salas, Nieves"},{"last_name":"Stein Siena","full_name":"Stein Siena, Julya","first_name":"Julya"},{"first_name":"Hossein","full_name":"Mirhosseini, Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051"},{"first_name":"Damla","full_name":"Yesilpinar, Damla","last_name":"Yesilpinar"},{"id":"53238","last_name":"Heske","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"first_name":"Harald","full_name":"Fuchs, Harald","last_name":"Fuchs"},{"last_name":"Antonietti","first_name":"Markus","full_name":"Antonietti, Markus"},{"last_name":"Mönig","full_name":"Mönig, Harry","first_name":"Harry"}],"publication":"ACS Nano","keyword":["General Physics and Astronomy","General Engineering","General Materials Science"],"doi":"10.1021/acsnano.2c04439","date_updated":"2022-10-11T08:09:52Z","language":[{"iso":"eng"}],"title":"Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks","publication_identifier":{"issn":["1936-0851","1936-086X"]},"publication_status":"published","department":[{"_id":"613"}]},{"status":"public","date_created":"2022-10-11T08:11:10Z","publication_status":"published","publisher":"American Chemical Society (ACS)","author":[{"last_name":"Henao Aristizabal","id":"67235","first_name":"Andres","full_name":"Henao Aristizabal, Andres"},{"full_name":"Gohar, Yomna","first_name":"Yomna","last_name":"Gohar"},{"full_name":"Whilhelm, René","first_name":"René","last_name":"Whilhelm"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"department":[{"_id":"613"}],"user_id":"71051","title":"On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.","abstract":[{"text":"Accelerated chemistry at the interface with water has received increasing attention. The mechanisms behind the enhanced reactivity On-Water are not yet clear. In this work we use a Langevin scheme in the spirit of second generation Car-Parrinello to accelerate the second-order density functional Tight-Binding (DFTB2) method in order to investigate the free energy of two Diels-Alder reaction On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate. The only difference between the reactants is the substitution of a carbonyl oxygen for a thiocarbonyl sulfur, making possible the distinction between them as strong and weak hydrogen-bond acceptors. We find a different mechanism for the reaction during the transition states and uncover the role of hydrogen bonds along with the reaction path. Our results suggest that acceleration of Diels-Alder reactions do not arise from an increased number of hydrogen bonds at the transition state and charge transfer plays a significant role. However, the presence of water and hydrogen-bonds is determinant for the catalysis of these reactions.","lang":"eng"}],"language":[{"iso":"eng"}],"citation":{"ieee":"A. Henao Aristizabal, Y. Gohar, R. Whilhelm, and T. Kühne, “On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.” American Chemical Society (ACS), 2022.","short":"A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).","bibtex":"@article{Henao Aristizabal_Gohar_Whilhelm_Kühne_2022, title={On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.}, publisher={American Chemical Society (ACS)}, author={Henao Aristizabal, Andres and Gohar, Yomna and Whilhelm, René and Kühne, Thomas}, year={2022} }","mla":"Henao Aristizabal, Andres, et al. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. American Chemical Society (ACS), 2022.","ama":"Henao Aristizabal A, Gohar Y, Whilhelm R, Kühne T. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. Published online 2022.","apa":"Henao Aristizabal, A., Gohar, Y., Whilhelm, R., & Kühne, T. (2022). On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. American Chemical Society (ACS).","chicago":"Henao Aristizabal, Andres, Yomna Gohar, René Whilhelm, and Thomas Kühne. “On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.” American Chemical Society (ACS), 2022."},"year":"2022","type":"preprint","date_updated":"2022-10-11T08:11:23Z","_id":"33678"},{"language":[{"iso":"eng"}],"date_updated":"2022-10-11T08:14:01Z","doi":"10.1103/physrevb.105.144106","department":[{"_id":"613"}],"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"title":"CENT2: Improved charge equilibration via neural network technique","year":"2022","type":"journal_article","citation":{"chicago":"Khajehpasha, Ehsan Rahmatizad, Jonas A. Finkler, Thomas Kühne, and Alireza Ghasemi. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B 105, no. 14 (2022). https://doi.org/10.1103/physrevb.105.144106.","apa":"Khajehpasha, E. R., Finkler, J. A., Kühne, T., & Ghasemi, A. (2022). CENT2: Improved charge equilibration via neural network technique. Physical Review B, 105(14), Article 144106. https://doi.org/10.1103/physrevb.105.144106","ama":"Khajehpasha ER, Finkler JA, Kühne T, Ghasemi A. CENT2: Improved charge equilibration via neural network technique. Physical Review B. 2022;105(14). doi:10.1103/physrevb.105.144106","bibtex":"@article{Khajehpasha_Finkler_Kühne_Ghasemi_2022, title={CENT2: Improved charge equilibration via neural network technique}, volume={105}, DOI={10.1103/physrevb.105.144106}, number={14144106}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Khajehpasha, Ehsan Rahmatizad and Finkler, Jonas A. and Kühne, Thomas and Ghasemi, Alireza}, year={2022} }","mla":"Khajehpasha, Ehsan Rahmatizad, et al. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B, vol. 105, no. 14, 144106, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.144106.","short":"E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).","ieee":"E. R. Khajehpasha, J. A. Finkler, T. Kühne, and A. Ghasemi, “CENT2: Improved charge equilibration via neural network technique,” Physical Review B, vol. 105, no. 14, Art. no. 144106, 2022, doi: 10.1103/physrevb.105.144106."},"intvolume":" 105","_id":"33680","issue":"14","article_number":"144106","publication":"Physical Review B","author":[{"last_name":"Khajehpasha","first_name":"Ehsan Rahmatizad","full_name":"Khajehpasha, Ehsan Rahmatizad"},{"first_name":"Jonas A.","full_name":"Finkler, Jonas A.","last_name":"Finkler"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"last_name":"Ghasemi","id":"77282","first_name":"Alireza","full_name":"Ghasemi, Alireza"}],"publisher":"American Physical Society (APS)","date_created":"2022-10-11T08:13:47Z","status":"public","volume":105,"user_id":"71051"},{"title":"Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers","publication_status":"published","publication_identifier":{"issn":["1944-8244","1944-8252"]},"department":[{"_id":"613"}],"doi":"10.1021/acsami.2c08257","date_updated":"2022-10-11T08:19:07Z","language":[{"iso":"eng"}],"user_id":"71051","status":"public","date_created":"2022-10-11T08:18:45Z","volume":14,"author":[{"first_name":"Amala","full_name":"Elizabeth, Amala","last_name":"Elizabeth"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"full_name":"Phirke, Himanshu","first_name":"Himanshu","last_name":"Phirke"},{"first_name":"Tim","full_name":"Kodalle, Tim","last_name":"Kodalle"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"last_name":"Audinot","full_name":"Audinot, Jean-Nicolas","first_name":"Jean-Nicolas"},{"last_name":"Wirtz","full_name":"Wirtz, Tom","first_name":"Tom"},{"last_name":"Redinger","first_name":"Alex","full_name":"Redinger, Alex"},{"last_name":"Kaufmann","full_name":"Kaufmann, Christian A.","first_name":"Christian A."},{"last_name":"Mirhosseini","id":"71051","first_name":"Hossein","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein"},{"last_name":"Mönig","full_name":"Mönig, Harry","first_name":"Harry"}],"publisher":"American Chemical Society (ACS)","keyword":["General Materials Science"],"publication":"ACS Applied Materials & Interfaces","issue":"29","intvolume":" 14","_id":"33686","year":"2022","type":"journal_article","citation":{"mla":"Elizabeth, Amala, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials & Interfaces, vol. 14, no. 29, American Chemical Society (ACS), 2022, pp. 34101–12, doi:10.1021/acsami.2c08257.","bibtex":"@article{Elizabeth_Sahoo_Phirke_Kodalle_Kühne_Audinot_Wirtz_Redinger_Kaufmann_Mirhosseini_et al._2022, title={Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers}, volume={14}, DOI={10.1021/acsami.2c08257}, number={29}, journal={ACS Applied Materials & Interfaces}, publisher={American Chemical Society (ACS)}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Phirke, Himanshu and Kodalle, Tim and Kühne, Thomas and Audinot, Jean-Nicolas and Wirtz, Tom and Redinger, Alex and Kaufmann, Christian A. and Mirhosseini, Hossein and et al.}, year={2022}, pages={34101–34112} }","apa":"Elizabeth, A., Sahoo, S. K., Phirke, H., Kodalle, T., Kühne, T., Audinot, J.-N., Wirtz, T., Redinger, A., Kaufmann, C. A., Mirhosseini, H., & Mönig, H. (2022). Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials & Interfaces, 14(29), 34101–34112. https://doi.org/10.1021/acsami.2c08257","ama":"Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials & Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257","chicago":"Elizabeth, Amala, Sudhir K. Sahoo, Himanshu Phirke, Tim Kodalle, Thomas Kühne, Jean-Nicolas Audinot, Tom Wirtz, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials & Interfaces 14, no. 29 (2022): 34101–12. https://doi.org/10.1021/acsami.2c08257.","ieee":"A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers,” ACS Applied Materials & Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi: 10.1021/acsami.2c08257.","short":"A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials & Interfaces 14 (2022) 34101–34112."},"page":"34101-34112"},{"issue":"37","article_number":"2203954","_id":"33689","intvolume":" 34","year":"2022","type":"journal_article","citation":{"ieee":"M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi: 10.1002/adma.202203954.","short":"M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).","bibtex":"@article{Raghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_Cojocaru‐Mirédin_2022, title={Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells}, volume={34}, DOI={10.1002/adma.202203954}, number={372203954}, journal={Advanced Materials}, publisher={Wiley}, author={Raghuwanshi, Mohit and Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini, Hossein and Wuerz, Roland and Cojocaru‐Mirédin, Oana}, year={2022} }","mla":"Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells.” Advanced Materials, vol. 34, no. 37, 2203954, Wiley, 2022, doi:10.1002/adma.202203954.","chicago":"Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana Cojocaru‐Mirédin. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells.” Advanced Materials 34, no. 37 (2022). https://doi.org/10.1002/adma.202203954.","apa":"Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., & Cojocaru‐Mirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells. Advanced Materials, 34(37), Article 2203954. https://doi.org/10.1002/adma.202203954","ama":"Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954"},"user_id":"71051","status":"public","date_created":"2022-10-11T08:21:08Z","volume":34,"publisher":"Wiley","author":[{"full_name":"Raghuwanshi, Mohit","first_name":"Mohit","last_name":"Raghuwanshi"},{"full_name":"Chugh, Manjusha","first_name":"Manjusha","id":"71511","last_name":"Chugh"},{"last_name":"Sozzi","first_name":"Giovanna","full_name":"Sozzi, Giovanna"},{"last_name":"Kanevce","first_name":"Ana","full_name":"Kanevce, Ana"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"id":"71051","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","first_name":"Hossein"},{"last_name":"Wuerz","first_name":"Roland","full_name":"Wuerz, Roland"},{"full_name":"Cojocaru‐Mirédin, Oana","first_name":"Oana","last_name":"Cojocaru‐Mirédin"}],"keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"publication":"Advanced Materials","doi":"10.1002/adma.202203954","date_updated":"2022-10-11T08:21:29Z","language":[{"iso":"eng"}],"title":"Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells","publication_identifier":{"issn":["0935-9648","1521-4095"]},"publication_status":"published","department":[{"_id":"613"}]}]