[{"volume":14,"date_created":"2023-05-16T20:22:06Z","status":"public","department":[{"_id":"803"}],"publication":"J. Phys. Chem. Lett.","author":[{"last_name":"Codescu","first_name":"M.-A.","full_name":"Codescu, M.-A."},{"first_name":"T.","full_name":"Kunze, T.","last_name":"Kunze"},{"full_name":"Weiß, M.","first_name":"M.","last_name":"Weiß"},{"first_name":"Martin","full_name":"Brehm, Martin","last_name":"Brehm","id":"100167"},{"last_name":"Kornilov","first_name":"O.","full_name":"Kornilov, O."},{"last_name":"Sebastiani","first_name":"D.","full_name":"Sebastiani, D."},{"last_name":"Nibbering","full_name":"Nibbering, E. T. J.","first_name":"E. T. J."}],"title":"Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole","user_id":"100167","extern":"1","page":"4775-4785","citation":{"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.","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","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} }","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.","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."},"year":"2023","type":"journal_article","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpclett.3c00595","_id":"45013","date_updated":"2023-05-16T20:49:18Z","intvolume":" 14"},{"date_updated":"2023-05-16T20:49:07Z","_id":"45012","doi":"10.1039/D2CP05636D","language":[{"iso":"eng"}],"page":"8755-8766","type":"journal_article","year":"2023","citation":{"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.","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} }","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.","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","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"},"extern":"1","user_id":"100167","title":"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures","department":[{"_id":"803"}],"publication":"Phys. Chem. Chem. Phys.","author":[{"last_name":"Roos","first_name":"E.","full_name":"Roos, E."},{"full_name":"Sebastiani, D.","first_name":"D.","last_name":"Sebastiani"},{"full_name":"Brehm, Martin","first_name":"Martin","id":"100167","last_name":"Brehm"}],"date_created":"2023-05-16T20:22:06Z","status":"public","volume":"25 (12)"},{"_id":"45011","date_updated":"2023-05-16T20:48:58Z","doi":"10.1002/pol.20220687","language":[{"iso":"eng"}],"citation":{"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.","short":"J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.","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} }","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.","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","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"},"year":"2023","type":"journal_article","page":"372-384","extern":"1","user_id":"100167","title":"Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose","author":[{"full_name":"Radicke, J.","first_name":"J.","last_name":"Radicke"},{"last_name":"Roos","full_name":"Roos, E.","first_name":"E."},{"full_name":"Sebastiani, D.","first_name":"D.","last_name":"Sebastiani"},{"last_name":"Brehm","id":"100167","first_name":"Martin","full_name":"Brehm, Martin"},{"first_name":"J.","full_name":"Kressler, J.","last_name":"Kressler"}],"publication":"J. Polym. Sci.","department":[{"_id":"803"}],"status":"public","date_created":"2023-05-16T20:22:06Z","volume":"61 (5)"},{"title":"Second-harmonic generation in atomically thin 1T−TiSe2 and its possible origin from charge density wave transitions","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"department":[{"_id":"613"}],"doi":"10.1103/physrevb.105.085409","date_updated":"2022-10-11T08:12:43Z","language":[{"iso":"eng"}],"user_id":"71051","volume":105,"status":"public","date_created":"2022-10-11T08:12:23Z","author":[{"first_name":"Ruiming","full_name":"Zhang, Ruiming","last_name":"Zhang"},{"last_name":"Ruan","first_name":"Wei","full_name":"Ruan, Wei"},{"full_name":"Yu, Junyao","first_name":"Junyao","last_name":"Yu"},{"full_name":"Gao, Libo","first_name":"Libo","last_name":"Gao"},{"full_name":"Berger, Helmuth","first_name":"Helmuth","last_name":"Berger"},{"full_name":"Forró, László","first_name":"László","last_name":"Forró"},{"last_name":"Watanabe","first_name":"Kenji","full_name":"Watanabe, Kenji"},{"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"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Bahramy","full_name":"Bahramy, Mohammad Saeed","first_name":"Mohammad Saeed"},{"first_name":"Xiaoxiang","full_name":"Xi, Xiaoxiang","last_name":"Xi"}],"publisher":"American Physical Society (APS)","publication":"Physical Review B","article_number":"085409","issue":"8","_id":"33679","intvolume":" 105","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).","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.","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} }","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"},"type":"journal_article","year":"2022"},{"language":[{"iso":"eng"}],"date_updated":"2022-10-11T08:15:28Z","doi":"10.1002/adfm.202110930","department":[{"_id":"613"}],"publication_status":"published","publication_identifier":{"issn":["1616-301X","1616-3028"]},"title":"Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators","year":"2022","citation":{"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","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","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.","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} }","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).","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."},"type":"journal_article","_id":"33682","intvolume":" 32","issue":"20","article_number":"2110930","publication":"Advanced Functional Materials","keyword":["Electrochemistry","Condensed Matter Physics","Biomaterials","Electronic","Optical and Magnetic Materials"],"publisher":"Wiley","author":[{"first_name":"Mohammad","full_name":"Khazaei, Mohammad","last_name":"Khazaei"},{"last_name":"Ranjbar","first_name":"Ahmad","full_name":"Ranjbar, Ahmad"},{"last_name":"Kang","full_name":"Kang, Yoon‐Gu","first_name":"Yoon‐Gu"},{"last_name":"Liang","full_name":"Liang, Yunye","first_name":"Yunye"},{"full_name":"Khaledialidusti, Rasoul","first_name":"Rasoul","last_name":"Khaledialidusti"},{"first_name":"Soungmin","full_name":"Bae, Soungmin","last_name":"Bae"},{"first_name":"Hannes","full_name":"Raebiger, Hannes","last_name":"Raebiger"},{"last_name":"Wang","first_name":"Vei","full_name":"Wang, Vei"},{"full_name":"Han, Myung Joon","first_name":"Myung Joon","last_name":"Han"},{"full_name":"Mizoguchi, Hiroshi","first_name":"Hiroshi","last_name":"Mizoguchi"},{"last_name":"Bahramy","full_name":"Bahramy, Mohammad S.","first_name":"Mohammad S."},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"full_name":"Belosludov, Rodion V.","first_name":"Rodion V.","last_name":"Belosludov"},{"last_name":"Ohno","first_name":"Kaoru","full_name":"Ohno, Kaoru"},{"full_name":"Hosono, Hideo","first_name":"Hideo","last_name":"Hosono"}],"date_created":"2022-10-11T08:15:11Z","status":"public","volume":32,"user_id":"71051"},{"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"}],"issue":"9","_id":"33676","intvolume":" 16","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."},"type":"journal_article","year":"2022","page":"14284-14296","user_id":"71051","volume":16,"status":"public","date_created":"2022-10-11T08:09:28Z","author":[{"last_name":"Schulze Lammers","first_name":"Bertram","full_name":"Schulze Lammers, Bertram"},{"first_name":"Nieves","full_name":"López-Salas, Nieves","last_name":"López-Salas"},{"last_name":"Stein Siena","first_name":"Julya","full_name":"Stein Siena, Julya"},{"orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","first_name":"Hossein","id":"71051","last_name":"Mirhosseini"},{"last_name":"Yesilpinar","first_name":"Damla","full_name":"Yesilpinar, Damla"},{"id":"53238","last_name":"Heske","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Fuchs","first_name":"Harald","full_name":"Fuchs, Harald"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"last_name":"Mönig","full_name":"Mönig, Harry","first_name":"Harry"}],"publisher":"American Chemical Society (ACS)","keyword":["General Physics and Astronomy","General Engineering","General Materials Science"],"publication":"ACS Nano"},{"department":[{"_id":"613"}],"publisher":"American Chemical Society (ACS)","author":[{"id":"67235","last_name":"Henao Aristizabal","full_name":"Henao Aristizabal, Andres","first_name":"Andres"},{"full_name":"Gohar, Yomna","first_name":"Yomna","last_name":"Gohar"},{"last_name":"Whilhelm","first_name":"René","full_name":"Whilhelm, René"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"publication_status":"published","date_created":"2022-10-11T08:11:10Z","status":"public","abstract":[{"lang":"eng","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."}],"title":"On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.","user_id":"71051","type":"preprint","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.","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.","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).","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."},"year":"2022","language":[{"iso":"eng"}],"_id":"33678","date_updated":"2022-10-11T08:11:23Z"},{"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":{"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.","short":"E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).","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.","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.","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","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"},"intvolume":" 105","_id":"33680","article_number":"144106","issue":"14","publication":"Physical Review B","publisher":"American Physical Society (APS)","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"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"first_name":"Alireza","full_name":"Ghasemi, Alireza","last_name":"Ghasemi","id":"77282"}],"volume":105,"date_created":"2022-10-11T08:13:47Z","status":"public","user_id":"71051"},{"language":[{"iso":"eng"}],"doi":"10.1021/acsami.2c08257","date_updated":"2022-10-11T08:19:07Z","publication_identifier":{"issn":["1944-8244","1944-8252"]},"publication_status":"published","department":[{"_id":"613"}],"title":"Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers","year":"2022","type":"journal_article","citation":{"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","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","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.","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} }","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.","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."},"page":"34101-34112","issue":"29","intvolume":" 14","_id":"33686","volume":14,"status":"public","date_created":"2022-10-11T08:18:45Z","author":[{"last_name":"Elizabeth","first_name":"Amala","full_name":"Elizabeth, Amala"},{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"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","first_name":"Jean-Nicolas","full_name":"Audinot, Jean-Nicolas"},{"last_name":"Wirtz","first_name":"Tom","full_name":"Wirtz, Tom"},{"full_name":"Redinger, Alex","first_name":"Alex","last_name":"Redinger"},{"full_name":"Kaufmann, Christian A.","first_name":"Christian A.","last_name":"Kaufmann"},{"orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","first_name":"Hossein","id":"71051","last_name":"Mirhosseini"},{"first_name":"Harry","full_name":"Mönig, Harry","last_name":"Mönig"}],"publisher":"American Chemical Society (ACS)","keyword":["General Materials Science"],"publication":"ACS Applied Materials & Interfaces","user_id":"71051"},{"title":"Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells","publication_status":"published","publication_identifier":{"issn":["0935-9648","1521-4095"]},"department":[{"_id":"613"}],"doi":"10.1002/adma.202203954","date_updated":"2022-10-11T08:21:29Z","language":[{"iso":"eng"}],"user_id":"71051","volume":34,"date_created":"2022-10-11T08:21:08Z","status":"public","publication":"Advanced Materials","keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"author":[{"last_name":"Raghuwanshi","full_name":"Raghuwanshi, Mohit","first_name":"Mohit"},{"full_name":"Chugh, Manjusha","first_name":"Manjusha","id":"71511","last_name":"Chugh"},{"last_name":"Sozzi","full_name":"Sozzi, Giovanna","first_name":"Giovanna"},{"last_name":"Kanevce","first_name":"Ana","full_name":"Kanevce, Ana"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"first_name":"Hossein","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","id":"71051"},{"last_name":"Wuerz","first_name":"Roland","full_name":"Wuerz, Roland"},{"first_name":"Oana","full_name":"Cojocaru‐Mirédin, Oana","last_name":"Cojocaru‐Mirédin"}],"publisher":"Wiley","article_number":"2203954","issue":"37","_id":"33689","intvolume":" 34","year":"2022","type":"journal_article","citation":{"short":"M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).","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.","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.","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","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","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."}},{"date_created":"2022-10-11T08:21:47Z","status":"public","volume":126,"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":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa","first_name":"Josefa"},{"id":"71511","last_name":"Chugh","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"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"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Bernd","full_name":"Szyszka, Bernd","last_name":"Szyszka"},{"first_name":"Markus R.","full_name":"Wagner, Markus R.","last_name":"Wagner"},{"full_name":"Muydinov, Ruslan","first_name":"Ruslan","last_name":"Muydinov"}],"publisher":"American Chemical Society (ACS)","user_id":"71051","page":"16215-16226","type":"journal_article","year":"2022","citation":{"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.","ama":"Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984","apa":"Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., & Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226. https://doi.org/10.1021/acs.jpcc.2c02984","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} }","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."},"issue":"38","_id":"33690","intvolume":" 126","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"department":[{"_id":"613"}],"title":"Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.2c02984","date_updated":"2022-10-11T08:22:03Z"},{"title":"Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid","publication_identifier":{"issn":["2211-2855"]},"publication_status":"published","department":[{"_id":"613"}],"doi":"10.1016/j.nanoen.2022.107191","date_updated":"2022-10-11T08:16:47Z","language":[{"iso":"eng"}],"user_id":"71051","date_created":"2022-10-11T08:16:30Z","status":"public","volume":97,"keyword":["Electrical and Electronic Engineering","General Materials Science","Renewable Energy","Sustainability and the Environment"],"publication":"Nano Energy","publisher":"Elsevier BV","author":[{"full_name":"Lepre, Enrico","first_name":"Enrico","last_name":"Lepre"},{"full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","id":"53238","last_name":"Heske"},{"full_name":"Nowakowski, Michal","first_name":"Michal","last_name":"Nowakowski"},{"full_name":"Scoppola, Ernesto","first_name":"Ernesto","last_name":"Scoppola"},{"full_name":"Zizak, Ivo","first_name":"Ivo","last_name":"Zizak"},{"last_name":"Heil","first_name":"Tobias","full_name":"Heil, Tobias"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"first_name":"Nieves","full_name":"López-Salas, Nieves","last_name":"López-Salas"},{"first_name":"Josep","full_name":"Albero, Josep","last_name":"Albero"}],"article_number":"107191","intvolume":" 97","_id":"33683","type":"journal_article","year":"2022","citation":{"short":"E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).","ieee":"E. Lepre et al., “Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid,” Nano Energy, vol. 97, Art. no. 107191, 2022, doi: 10.1016/j.nanoen.2022.107191.","chicago":"Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola, Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy 97 (2022). https://doi.org/10.1016/j.nanoen.2022.107191.","apa":"Lepre, E., Heske, J. J., Nowakowski, M., Scoppola, E., Zizak, I., Heil, T., Kühne, T., Antonietti, M., López-Salas, N., & Albero, J. (2022). Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy, 97, Article 107191. https://doi.org/10.1016/j.nanoen.2022.107191","ama":"Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy. 2022;97. doi:10.1016/j.nanoen.2022.107191","mla":"Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy, vol. 97, 107191, Elsevier BV, 2022, doi:10.1016/j.nanoen.2022.107191.","bibtex":"@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022, title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid}, volume={97}, DOI={10.1016/j.nanoen.2022.107191}, number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep}, year={2022} }"}},{"status":"public","date_created":"2022-10-11T08:20:25Z","author":[{"last_name":"Balos","first_name":"Vasileios","full_name":"Balos, Vasileios"},{"full_name":"Kaliannan, Naveen Kumar","first_name":"Naveen Kumar","last_name":"Kaliannan"},{"first_name":"Hossam","full_name":"Elgabarty, Hossam","last_name":"Elgabarty"},{"first_name":"Martin","full_name":"Wolf, Martin","last_name":"Wolf"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Sajadi","full_name":"Sajadi, Mohsen","first_name":"Mohsen"}],"publisher":"LibreCat University","department":[{"_id":"613"}],"title":"Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water","user_id":"71051","type":"research_data","citation":{"ieee":"V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. LibreCat University, 2022.","short":"V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water, LibreCat University, 2022.","bibtex":"@book{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, DOI={10.5281/ZENODO.6514905}, publisher={LibreCat University}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022} }","mla":"Balos, Vasileios, et al. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022, doi:10.5281/ZENODO.6514905.","chicago":"Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022. https://doi.org/10.5281/ZENODO.6514905.","ama":"Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University; 2022. doi:10.5281/ZENODO.6514905","apa":"Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., & Sajadi, M. (2022). Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. LibreCat University. https://doi.org/10.5281/ZENODO.6514905"},"year":"2022","doi":"10.5281/ZENODO.6514905","date_updated":"2022-10-11T08:20:45Z","_id":"33688"},{"title":"“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor","publication_status":"published","publication_identifier":{"issn":["0935-9648","1521-4095"]},"department":[{"_id":"613"},{"_id":"315"}],"doi":"10.1002/adma.202206405","date_updated":"2023-02-06T11:59:11Z","language":[{"iso":"eng"}],"user_id":"466","date_created":"2022-10-11T08:19:29Z","status":"public","volume":34,"publication":"Advanced Materials","keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"publisher":"Wiley","author":[{"last_name":"Odziomek","first_name":"Mateusz","full_name":"Odziomek, Mateusz"},{"last_name":"Giusto","first_name":"Paolo","full_name":"Giusto, Paolo"},{"full_name":"Kossmann, Janina","first_name":"Janina","last_name":"Kossmann"},{"first_name":"Nadezda V.","full_name":"Tarakina, Nadezda V.","last_name":"Tarakina"},{"first_name":"Julian Joachim","full_name":"Heske, Julian Joachim","last_name":"Heske","id":"53238"},{"last_name":"Rivadeneira","first_name":"Salvador M.","full_name":"Rivadeneira, Salvador M."},{"first_name":"Waldemar","full_name":"Keil, Waldemar","last_name":"Keil"},{"orcid":"0000-0003-3179-9997","full_name":"Schmidt, Claudia","first_name":"Claudia","id":"466","last_name":"Schmidt"},{"last_name":"Mazzanti","full_name":"Mazzanti, Stefano","first_name":"Stefano"},{"full_name":"Savateev, Oleksandr","first_name":"Oleksandr","last_name":"Savateev"},{"last_name":"Perdigón‐Toro","first_name":"Lorena","full_name":"Perdigón‐Toro, Lorena"},{"last_name":"Neher","first_name":"Dieter","full_name":"Neher, Dieter"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"first_name":"Nieves","full_name":"López‐Salas, Nieves","last_name":"López‐Salas"}],"issue":"40","article_number":"2206405","_id":"33687","intvolume":" 34","citation":{"short":"M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira, W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T. Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).","ieee":"M. Odziomek et al., “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor,” Advanced Materials, vol. 34, no. 40, Art. no. 2206405, 2022, doi: 10.1002/adma.202206405.","chicago":"Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. Tarakina, Julian Joachim Heske, Salvador M. Rivadeneira, Waldemar Keil, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials 34, no. 40 (2022). https://doi.org/10.1002/adma.202206405.","ama":"Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials. 2022;34(40). doi:10.1002/adma.202206405","apa":"Odziomek, M., Giusto, P., Kossmann, J., Tarakina, N. V., Heske, J. J., Rivadeneira, S. M., Keil, W., Schmidt, C., Mazzanti, S., Savateev, O., Perdigón‐Toro, L., Neher, D., Kühne, T., Antonietti, M., & López‐Salas, N. (2022). “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials, 34(40), Article 2206405. https://doi.org/10.1002/adma.202206405","mla":"Odziomek, Mateusz, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials, vol. 34, no. 40, 2206405, Wiley, 2022, doi:10.1002/adma.202206405.","bibtex":"@article{Odziomek_Giusto_Kossmann_Tarakina_Heske_Rivadeneira_Keil_Schmidt_Mazzanti_Savateev_et al._2022, title={“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor}, volume={34}, DOI={10.1002/adma.202206405}, number={402206405}, journal={Advanced Materials}, publisher={Wiley}, author={Odziomek, Mateusz and Giusto, Paolo and Kossmann, Janina and Tarakina, Nadezda V. and Heske, Julian Joachim and Rivadeneira, Salvador M. and Keil, Waldemar and Schmidt, Claudia and Mazzanti, Stefano and Savateev, Oleksandr and et al.}, year={2022} }"},"type":"journal_article","year":"2022"},{"user_id":"23547","abstract":[{"text":"Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness. The films were differentiated in terms of porosity and roughness. The XPS N1s core levels of the N2 gas in presence of the SiO2 samples showed variations in width, binding energy and line shape. The width correlated with the surface charge induced in the dielectric films upon X-ray irradiation. The observed different binding energies observed for the N1s peak can only partly be associated with intrinsic work function differences between the samples, opening the possibility that the effect of physisorption at room temperature could be detected by a shift in the measured binding energy. However, the signals also show an increasing asymmetry with rising surface charge. This might be associated with the formation of vertical electrical gradients within the dielectric porous thin films, which complicates the assignment of binding energy positions to specific surface-related effects. With the support of Monte Carlo and first principles density functional theory calculations, the observed shifts were discussed in terms of the possible formation of transitory dipoles upon N2 physisorption within the porous SiO2 films.","lang":"eng"}],"article_type":"original","date_created":"2022-10-11T08:22:25Z","status":"public","volume":604,"publication":"Applied Surface Science","keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"author":[{"last_name":"de los Arcos","full_name":"de los Arcos, Teresa","first_name":"Teresa"},{"first_name":"Christian","full_name":"Weinberger, Christian","last_name":"Weinberger","id":"11848"},{"id":"14757","last_name":"Zysk","full_name":"Zysk, Frederik","first_name":"Frederik"},{"first_name":"Varun","full_name":"Raj Damerla, Varun","last_name":"Raj Damerla"},{"last_name":"Kollmann","full_name":"Kollmann, Sabrina","first_name":"Sabrina"},{"last_name":"Vieth","full_name":"Vieth, Pascal","first_name":"Pascal"},{"last_name":"Tiemann","id":"23547","first_name":"Michael","full_name":"Tiemann, Michael","orcid":"0000-0003-1711-2722"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Guido","full_name":"Grundmeier, Guido","last_name":"Grundmeier","id":"194"}],"publisher":"Elsevier BV","quality_controlled":"1","article_number":"154525","intvolume":" 604","_id":"33691","year":"2022","citation":{"apa":"de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., & Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science, 604, Article 154525. https://doi.org/10.1016/j.apsusc.2022.154525","ama":"de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science. 2022;604. doi:10.1016/j.apsusc.2022.154525","chicago":"Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla, Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science 604 (2022). https://doi.org/10.1016/j.apsusc.2022.154525.","bibtex":"@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title={Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}, volume={604}, DOI={10.1016/j.apsusc.2022.154525}, number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}, year={2022} }","mla":"de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525, Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525.","short":"T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).","ieee":"T. de los Arcos et al., “Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS,” Applied Surface Science, vol. 604, Art. no. 154525, 2022, doi: 10.1016/j.apsusc.2022.154525."},"type":"journal_article","title":"Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS","publication_status":"published","publication_identifier":{"issn":["0169-4332"]},"department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"302"},{"_id":"304"}],"doi":"10.1016/j.apsusc.2022.154525","date_updated":"2023-03-03T11:32:04Z","language":[{"iso":"eng"}]},{"user_id":"23547","article_type":"original","abstract":[{"text":"In the spatial confinement of cylindrical mesopores with diameters of a few nanometers, water molecules experience restrictions in hydrogen bonding. This leads to a different behavior regarding the molecular orientational freedom (‘structure of water') compared to the bulk liquid state. In addition to the pore size, the behavior is also strongly affected by the strength of the pore wall-to-water interactions, that is, the pore wall polarity. In this work, this is studied both experimentally and theoretically. The surface polarity of mesoporous silica (SiO2) is modified by functionalization with trimethylsilyl moieties, resulting in a change from a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy to investigate pore wall-to-water interactions leading to different structures of water in the mesopore. Furthermore, the water's structure is studied theoretically to gain deeper insight into the interfacial interactions. For this purpose, the structure of water is analyzed by pairing densities, coordination, and angular distributions with a novel adaptation of surface-specific sum-frequency generation calculation for pore environments.","lang":"eng"}],"volume":9,"status":"public","date_created":"2022-10-11T08:17:57Z","publisher":"Wiley","author":[{"last_name":"Weinberger","id":"11848","first_name":"Christian","full_name":"Weinberger, Christian"},{"first_name":"Frederik","full_name":"Zysk, Frederik","last_name":"Zysk","id":"14757"},{"last_name":"Hartmann","full_name":"Hartmann, Marc","first_name":"Marc"},{"first_name":"Naveen","full_name":"Kaliannan, Naveen","last_name":"Kaliannan"},{"last_name":"Keil","first_name":"Waldemar","full_name":"Keil, Waldemar"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"id":"23547","last_name":"Tiemann","orcid":"0000-0003-1711-2722","full_name":"Tiemann, Michael","first_name":"Michael"}],"quality_controlled":"1","keyword":["Mechanical Engineering","Mechanics of Materials"],"publication":"Advanced Materials Interfaces","article_number":"2200245","issue":"20","intvolume":" 9","_id":"33685","type":"journal_article","citation":{"short":"C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).","ieee":"C. Weinberger et al., “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,” Advanced Materials Interfaces, vol. 9, no. 20, Art. no. 2200245, 2022, doi: 10.1002/admi.202200245.","chicago":"Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan, Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces 9, no. 20 (2022). https://doi.org/10.1002/admi.202200245.","ama":"Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20). doi:10.1002/admi.202200245","apa":"Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T., & Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20), Article 2200245. https://doi.org/10.1002/admi.202200245","bibtex":"@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity}, volume={9}, DOI={10.1002/admi.202200245}, number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan, Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022} }","mla":"Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol. 9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245."},"year":"2022","main_file_link":[{"open_access":"1","url":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245"}],"title":"The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity","publication_status":"published","publication_identifier":{"issn":["2196-7350","2196-7350"]},"department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"304"}],"doi":"10.1002/admi.202200245","oa":"1","date_updated":"2023-03-03T11:33:24Z","language":[{"iso":"eng"}]},{"doi":"10.1002/cphc.202200161","_id":"45007","date_updated":"2023-05-16T20:48:47Z","page":"e202200161","citation":{"ieee":"Y. Yang, J. Cheramy, M. Brehm, and Y. Xu, “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and ab initio Molecular Dynamics Simulations,” ChemPhysChem, vol. 23 (11), p. e202200161, 2022, doi: 10.1002/cphc.202200161.","short":"Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.","bibtex":"@article{Yang_Cheramy_Brehm_Xu_2022, title={Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations}, volume={23 (11)}, DOI={10.1002/cphc.202200161}, journal={ChemPhysChem}, author={Yang, Y. and Cheramy, J. and Brehm, Martin and Xu, Y.}, year={2022}, pages={e202200161} }","mla":"Yang, Y., et al. “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and Ab Initio Molecular Dynamics Simulations.” ChemPhysChem, vol. 23 (11), 2022, p. e202200161, doi:10.1002/cphc.202200161.","chicago":"Yang, Y., J. Cheramy, Martin Brehm, and Y. Xu. “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and Ab Initio Molecular Dynamics Simulations.” ChemPhysChem 23 (11) (2022): e202200161. https://doi.org/10.1002/cphc.202200161.","apa":"Yang, Y., Cheramy, J., Brehm, M., & Xu, Y. (2022). Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations. ChemPhysChem, 23 (11), e202200161. https://doi.org/10.1002/cphc.202200161","ama":"Yang Y, Cheramy J, Brehm M, Xu Y. Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations. ChemPhysChem. 2022;23 (11):e202200161. doi:10.1002/cphc.202200161"},"type":"journal_article","year":"2022","language":[{"iso":"eng"}],"title":"Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations","user_id":"100167","extern":"1","volume":"23 (11)","date_created":"2023-05-16T20:22:05Z","status":"public","publication":"ChemPhysChem","department":[{"_id":"803"}],"author":[{"first_name":"Y.","full_name":"Yang, Y.","last_name":"Yang"},{"full_name":"Cheramy, J.","first_name":"J.","last_name":"Cheramy"},{"first_name":"Martin","full_name":"Brehm, Martin","last_name":"Brehm","id":"100167"},{"last_name":"Xu","full_name":"Xu, Y.","first_name":"Y."}]},{"page":"2693-2702","type":"journal_article","citation":{"short":"R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.","ieee":"R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, and S. Lam, “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt,” JACS Au, vol. 2 (12), pp. 2693–2702, 2022, doi: 10.1021/jacsau.2c00526.","apa":"Chahal, R., Roy, S., Brehm, M., Banerjee, S., Bryantsev, V., & Lam, S. (2022). Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. JACS Au, 2 (12), 2693–2702. https://doi.org/10.1021/jacsau.2c00526","ama":"Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. JACS Au. 2022;2 (12):2693-2702. doi:10.1021/jacsau.2c00526","chicago":"Chahal, R., S. Roy, Martin Brehm, S. Banerjee, V. Bryantsev, and S. Lam. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” JACS Au 2 (12) (2022): 2693–2702. https://doi.org/10.1021/jacsau.2c00526.","bibtex":"@article{Chahal_Roy_Brehm_Banerjee_Bryantsev_Lam_2022, title={Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt}, volume={2 (12)}, DOI={10.1021/jacsau.2c00526}, journal={JACS Au}, author={Chahal, R. and Roy, S. and Brehm, Martin and Banerjee, S. and Bryantsev, V. and Lam, S.}, year={2022}, pages={2693–2702} }","mla":"Chahal, R., et al. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” JACS Au, vol. 2 (12), 2022, pp. 2693–702, doi:10.1021/jacsau.2c00526."},"year":"2022","language":[{"iso":"eng"}],"_id":"45010","date_updated":"2023-05-16T20:48:09Z","doi":"10.1021/jacsau.2c00526","department":[{"_id":"803"}],"publication":"JACS Au","author":[{"last_name":"Chahal","full_name":"Chahal, R.","first_name":"R."},{"last_name":"Roy","full_name":"Roy, S.","first_name":"S."},{"last_name":"Brehm","id":"100167","first_name":"Martin","full_name":"Brehm, Martin"},{"last_name":"Banerjee","full_name":"Banerjee, S.","first_name":"S."},{"full_name":"Bryantsev, V.","first_name":"V.","last_name":"Bryantsev"},{"last_name":"Lam","first_name":"S.","full_name":"Lam, S."}],"volume":"2 (12)","date_created":"2023-05-16T20:22:05Z","status":"public","extern":"1","title":"Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt","user_id":"100167"},{"title":"Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives","user_id":"100167","extern":"1","volume":"126 (40)","date_created":"2023-05-16T20:22:05Z","status":"public","publication":"J. Phys. Chem. A","department":[{"_id":"803"}],"author":[{"last_name":"Taherivardanjani","first_name":"S.","full_name":"Taherivardanjani, S."},{"first_name":"J.","full_name":"Blasius, J.","last_name":"Blasius"},{"id":"100167","last_name":"Brehm","full_name":"Brehm, Martin","first_name":"Martin"},{"first_name":"R.","full_name":"Dötzer, R.","last_name":"Dötzer"},{"first_name":"B.","full_name":"Kirchner, B.","last_name":"Kirchner"}],"doi":"10.1021/acs.jpca.2c03133","date_updated":"2023-05-16T20:48:36Z","_id":"45008","page":"7070-7083","type":"journal_article","citation":{"ieee":"S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives,” J. Phys. Chem. A, vol. 126 (40), pp. 7070–7083, 2022, doi: 10.1021/acs.jpca.2c03133.","short":"S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083.","bibtex":"@article{Taherivardanjani_Blasius_Brehm_Dötzer_Kirchner_2022, title={Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives}, volume={126 (40)}, DOI={10.1021/acs.jpca.2c03133}, journal={J. Phys. Chem. A}, author={Taherivardanjani, S. and Blasius, J. and Brehm, Martin and Dötzer, R. and Kirchner, B.}, year={2022}, pages={7070–7083} }","mla":"Taherivardanjani, S., et al. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.” J. Phys. Chem. A, vol. 126 (40), 2022, pp. 7070–83, doi:10.1021/acs.jpca.2c03133.","chicago":"Taherivardanjani, S., J. Blasius, Martin Brehm, R. Dötzer, and B. Kirchner. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.” J. Phys. Chem. A 126 (40) (2022): 7070–83. https://doi.org/10.1021/acs.jpca.2c03133.","apa":"Taherivardanjani, S., Blasius, J., Brehm, M., Dötzer, R., & Kirchner, B. (2022). Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J. Phys. Chem. A, 126 (40), 7070–7083. https://doi.org/10.1021/acs.jpca.2c03133","ama":"Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J Phys Chem A. 2022;126 (40):7070-7083. doi:10.1021/acs.jpca.2c03133"},"year":"2022","language":[{"iso":"eng"}]},{"date_created":"2023-05-16T20:22:05Z","status":"public","volume":"62 (22)","publication":"J. Chem. Inf. Model.","department":[{"_id":"803"}],"author":[{"last_name":"Frömbgen","first_name":"T.","full_name":"Frömbgen, T."},{"first_name":"J.","full_name":"Blasius, J.","last_name":"Blasius"},{"last_name":"Alizadeh","first_name":"V.","full_name":"Alizadeh, V."},{"last_name":"Chaumont","full_name":"Chaumont, A.","first_name":"A."},{"id":"100167","last_name":"Brehm","full_name":"Brehm, Martin","first_name":"Martin"},{"first_name":"B.","full_name":"Kirchner, B.","last_name":"Kirchner"}],"user_id":"100167","title":"Cluster Analysis in Liquids: A Novel Tool in TRAVIS","extern":"1","language":[{"iso":"eng"}],"page":"5634-5644","type":"journal_article","year":"2022","citation":{"mla":"Frömbgen, T., et al. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem. Inf. Model., vol. 62 (22), 2022, pp. 5634–44, doi:10.1021/acs.jcim.2c01244.","bibtex":"@article{Frömbgen_Blasius_Alizadeh_Chaumont_Brehm_Kirchner_2022, title={Cluster Analysis in Liquids: A Novel Tool in TRAVIS}, volume={62 (22)}, DOI={10.1021/acs.jcim.2c01244}, journal={J. Chem. Inf. Model.}, author={Frömbgen, T. and Blasius, J. and Alizadeh, V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}, year={2022}, pages={5634–5644} }","chicago":"Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem. Inf. Model. 62 (22) (2022): 5634–44. https://doi.org/10.1021/acs.jcim.2c01244.","apa":"Frömbgen, T., Blasius, J., Alizadeh, V., Chaumont, A., Brehm, M., & Kirchner, B. (2022). Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J. Chem. Inf. Model., 62 (22), 5634–5644. https://doi.org/10.1021/acs.jcim.2c01244","ama":"Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. 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