--- _id: '45013' author: - first_name: M.-A. full_name: Codescu, M.-A. last_name: Codescu - first_name: T. full_name: Kunze, T. last_name: Kunze - first_name: M. full_name: Weiß, M. last_name: Weiß - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: O. full_name: Kornilov, O. last_name: Kornilov - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani - first_name: E. T. J. full_name: Nibbering, E. T. J. last_name: Nibbering citation: 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 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 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} }' 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.' 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.' 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. date_created: 2023-05-16T20:22:06Z date_updated: 2023-05-16T20:49:18Z department: - _id: '803' doi: 10.1021/acs.jpclett.3c00595 extern: '1' intvolume: ' 14' language: - iso: eng page: 4775-4785 publication: J. Phys. Chem. Lett. status: public title: Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole type: journal_article user_id: '100167' volume: 14 year: '2023' ... --- _id: '45012' 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 id: '100167' last_name: Brehm citation: 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' 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.' 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.' 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.' short: E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766. date_created: 2023-05-16T20:22:06Z date_updated: 2023-05-16T20:49:07Z department: - _id: '803' doi: 10.1039/D2CP05636D extern: '1' language: - iso: eng page: 8755-8766 publication: Phys. Chem. Chem. Phys. status: public title: 'A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures' type: journal_article user_id: '100167' volume: 25 (12) year: '2023' ... --- _id: '45011' author: - first_name: J. full_name: Radicke, J. last_name: Radicke - 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 id: '100167' last_name: Brehm - first_name: J. full_name: Kressler, J. last_name: Kressler citation: 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 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.' 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.' 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. short: J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384. date_created: 2023-05-16T20:22:06Z date_updated: 2023-05-16T20:48:58Z department: - _id: '803' doi: 10.1002/pol.20220687 extern: '1' language: - iso: eng page: 372-384 publication: J. Polym. Sci. status: public title: Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose type: journal_article user_id: '100167' volume: 61 (5) year: '2023' ... --- _id: '33679' article_number: '085409' author: - first_name: Ruiming full_name: Zhang, Ruiming last_name: Zhang - first_name: Wei full_name: Ruan, Wei last_name: Ruan - first_name: Junyao full_name: Yu, Junyao last_name: Yu - first_name: Libo full_name: Gao, Libo last_name: Gao - first_name: Helmuth full_name: Berger, Helmuth last_name: Berger - first_name: László full_name: Forró, László last_name: Forró - first_name: Kenji full_name: Watanabe, Kenji last_name: Watanabe - first_name: Takashi full_name: Taniguchi, Takashi last_name: Taniguchi - first_name: Ahmad full_name: Ranjbar, Ahmad last_name: Ranjbar - first_name: Rodion V. full_name: Belosludov, Rodion V. last_name: Belosludov - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Mohammad Saeed full_name: Bahramy, Mohammad Saeed last_name: Bahramy - first_name: Xiaoxiang full_name: Xi, Xiaoxiang last_name: Xi citation: 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 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. 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.' 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. 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). date_created: 2022-10-11T08:12:23Z date_updated: 2022-10-11T08:12:43Z department: - _id: '613' doi: 10.1103/physrevb.105.085409 intvolume: ' 105' issue: '8' language: - iso: eng publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published publisher: American Physical Society (APS) status: public title: Second-harmonic generation in atomically thin 1TTiSe2 and its possible origin from charge density wave transitions type: journal_article user_id: '71051' volume: 105 year: '2022' ... --- _id: '33682' article_number: '2110930' author: - first_name: Mohammad full_name: Khazaei, Mohammad last_name: Khazaei - first_name: Ahmad full_name: Ranjbar, Ahmad last_name: Ranjbar - first_name: Yoon‐Gu full_name: Kang, Yoon‐Gu last_name: Kang - first_name: Yunye full_name: Liang, Yunye last_name: Liang - first_name: Rasoul full_name: Khaledialidusti, Rasoul last_name: Khaledialidusti - first_name: Soungmin full_name: Bae, Soungmin last_name: Bae - first_name: Hannes full_name: Raebiger, Hannes last_name: Raebiger - first_name: Vei full_name: Wang, Vei last_name: Wang - first_name: Myung Joon full_name: Han, Myung Joon last_name: Han - first_name: Hiroshi full_name: Mizoguchi, Hiroshi last_name: Mizoguchi - first_name: Mohammad S. full_name: Bahramy, Mohammad S. last_name: Bahramy - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Rodion V. full_name: Belosludov, Rodion V. last_name: Belosludov - first_name: Kaoru full_name: Ohno, Kaoru last_name: Ohno - first_name: Hideo full_name: Hosono, Hideo last_name: Hosono 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' 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} }' 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.' 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.' 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.' 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). date_created: 2022-10-11T08:15:11Z date_updated: 2022-10-11T08:15:28Z department: - _id: '613' doi: 10.1002/adfm.202110930 intvolume: ' 32' issue: '20' keyword: - Electrochemistry - Condensed Matter Physics - Biomaterials - Electronic - Optical and Magnetic Materials language: - iso: eng publication: Advanced Functional Materials publication_identifier: issn: - 1616-301X - 1616-3028 publication_status: published publisher: Wiley status: public title: 'Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators' type: journal_article user_id: '71051' volume: 32 year: '2022' ... --- _id: '33676' author: - first_name: Bertram full_name: Schulze Lammers, Bertram last_name: Schulze Lammers - first_name: Nieves full_name: López-Salas, Nieves last_name: López-Salas - first_name: Julya full_name: Stein Siena, Julya last_name: Stein Siena - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Damla full_name: Yesilpinar, Damla last_name: Yesilpinar - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Harald full_name: Fuchs, Harald last_name: Fuchs - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Harry full_name: Mönig, Harry last_name: Mönig citation: 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 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} }' 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.' 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.' 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. 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. date_created: 2022-10-11T08:09:28Z date_updated: 2022-10-11T08:09:52Z department: - _id: '613' doi: 10.1021/acsnano.2c04439 intvolume: ' 16' issue: '9' keyword: - General Physics and Astronomy - General Engineering - General Materials Science language: - iso: eng page: 14284-14296 publication: ACS Nano publication_identifier: issn: - 1936-0851 - 1936-086X publication_status: published publisher: American Chemical Society (ACS) status: public title: Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks type: journal_article user_id: '71051' volume: 16 year: '2022' ... --- _id: '33678' 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.' author: - first_name: Andres full_name: Henao Aristizabal, Andres id: '67235' last_name: Henao Aristizabal - first_name: Yomna full_name: Gohar, Yomna last_name: Gohar - first_name: René full_name: Whilhelm, René last_name: Whilhelm - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: 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).' 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} }' 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.' 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.' 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.' short: A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022). date_created: 2022-10-11T08:11:10Z date_updated: 2022-10-11T08:11:23Z department: - _id: '613' language: - iso: eng publication_status: published publisher: American Chemical Society (ACS) status: public title: 'On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.' type: preprint user_id: '71051' year: '2022' ... --- _id: '33680' article_number: '144106' author: - first_name: Ehsan Rahmatizad full_name: Khajehpasha, Ehsan Rahmatizad last_name: Khajehpasha - first_name: Jonas A. full_name: Finkler, Jonas A. last_name: Finkler - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Alireza full_name: Ghasemi, Alireza id: '77282' last_name: Ghasemi citation: 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' 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} }' 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.' 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.' 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). date_created: 2022-10-11T08:13:47Z date_updated: 2022-10-11T08:14:01Z department: - _id: '613' doi: 10.1103/physrevb.105.144106 intvolume: ' 105' issue: '14' language: - iso: eng publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published publisher: American Physical Society (APS) status: public title: 'CENT2: Improved charge equilibration via neural network technique' type: journal_article user_id: '71051' volume: 105 year: '2022' ... --- _id: '33686' author: - first_name: Amala full_name: Elizabeth, Amala last_name: Elizabeth - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Himanshu full_name: Phirke, Himanshu last_name: Phirke - first_name: Tim full_name: Kodalle, Tim last_name: Kodalle - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Jean-Nicolas full_name: Audinot, Jean-Nicolas last_name: Audinot - first_name: Tom full_name: Wirtz, Tom last_name: Wirtz - first_name: Alex full_name: Redinger, Alex last_name: Redinger - first_name: Christian A. full_name: Kaufmann, Christian A. last_name: Kaufmann - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Harry full_name: Mönig, Harry last_name: Mönig 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 &amp; 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 &amp; Interfaces, 14(29), 34101–34112. https://doi.org/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 &amp; 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} }' 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 &amp; 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 &amp; Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi: 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 &amp; Interfaces, vol. 14, no. 29, American Chemical Society (ACS), 2022, pp. 34101–12, 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 &amp; Interfaces 14 (2022) 34101–34112. date_created: 2022-10-11T08:18:45Z date_updated: 2022-10-11T08:19:07Z department: - _id: '613' doi: 10.1021/acsami.2c08257 intvolume: ' 14' issue: '29' keyword: - General Materials Science language: - iso: eng page: 34101-34112 publication: ACS Applied Materials & Interfaces publication_identifier: issn: - 1944-8244 - 1944-8252 publication_status: published publisher: American Chemical Society (ACS) status: public title: Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers type: journal_article user_id: '71051' volume: 14 year: '2022' ... --- _id: '33689' article_number: '2203954' author: - first_name: Mohit full_name: Raghuwanshi, Mohit last_name: Raghuwanshi - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Giovanna full_name: Sozzi, Giovanna last_name: Sozzi - first_name: Ana full_name: Kanevce, Ana last_name: Kanevce - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Roland full_name: Wuerz, Roland last_name: Wuerz - first_name: Oana full_name: Cojocaru‐Mirédin, Oana last_name: Cojocaru‐Mirédin citation: 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} }' 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. 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.' 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. short: M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022). date_created: 2022-10-11T08:21:08Z date_updated: 2022-10-11T08:21:29Z department: - _id: '613' doi: 10.1002/adma.202203954 intvolume: ' 34' issue: '37' keyword: - Mechanical Engineering - Mechanics of Materials - General Materials Science language: - iso: eng publication: Advanced Materials publication_identifier: issn: - 0935-9648 - 1521-4095 publication_status: published publisher: Wiley status: public title: Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells type: journal_article user_id: '71051' volume: 34 year: '2022' ... --- _id: '33690' author: - first_name: Josefa full_name: Ibaceta-Jaña, Josefa last_name: Ibaceta-Jaña - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Alexander S. full_name: Novikov, Alexander S. last_name: Novikov - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Bernd full_name: Szyszka, Bernd last_name: Szyszka - first_name: Markus R. full_name: Wagner, Markus R. last_name: Wagner - first_name: Ruslan full_name: Muydinov, Ruslan last_name: Muydinov citation: ama: Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984 apa: Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., & Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226. https://doi.org/10.1021/acs.jpcc.2c02984 bibtex: '@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={10.1021/acs.jpcc.2c02984}, number={38}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226} }' chicago: 'Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini, Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C 126, no. 38 (2022): 16215–26. https://doi.org/10.1021/acs.jpcc.2c02984.' ieee: 'J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi: 10.1021/acs.jpcc.2c02984.' mla: Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984. short: J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226. date_created: 2022-10-11T08:21:47Z date_updated: 2022-10-11T08:22:03Z department: - _id: '613' doi: 10.1021/acs.jpcc.2c02984 intvolume: ' 126' issue: '38' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 16215-16226 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? type: journal_article user_id: '71051' volume: 126 year: '2022' ... --- _id: '33683' article_number: '107191' author: - first_name: Enrico full_name: Lepre, Enrico last_name: Lepre - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Michal full_name: Nowakowski, Michal last_name: Nowakowski - first_name: Ernesto full_name: Scoppola, Ernesto last_name: Scoppola - first_name: Ivo full_name: Zizak, Ivo last_name: Zizak - first_name: Tobias full_name: Heil, Tobias last_name: Heil - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - 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 citation: 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 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 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} }' 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. 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.' 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. 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). date_created: 2022-10-11T08:16:30Z date_updated: 2022-10-11T08:16:47Z department: - _id: '613' doi: 10.1016/j.nanoen.2022.107191 intvolume: ' 97' keyword: - Electrical and Electronic Engineering - General Materials Science - Renewable Energy - Sustainability and the Environment language: - iso: eng publication: Nano Energy publication_identifier: issn: - 2211-2855 publication_status: published publisher: Elsevier BV status: public title: Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid type: journal_article user_id: '71051' volume: 97 year: '2022' ... --- _id: '33688' author: - first_name: Vasileios full_name: Balos, Vasileios last_name: Balos - first_name: Naveen Kumar full_name: Kaliannan, 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 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Mohsen full_name: Sajadi, Mohsen last_name: Sajadi citation: 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 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} }' 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. 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. 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. 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. date_created: 2022-10-11T08:20:25Z date_updated: 2022-10-11T08:20:45Z department: - _id: '613' doi: 10.5281/ZENODO.6514905 publisher: LibreCat University status: public title: Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water type: research_data user_id: '71051' year: '2022' ... --- _id: '33687' article_number: '2206405' author: - first_name: Mateusz full_name: Odziomek, Mateusz last_name: Odziomek - first_name: Paolo full_name: Giusto, Paolo last_name: Giusto - first_name: Janina full_name: Kossmann, 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 id: '53238' last_name: Heske - first_name: Salvador M. full_name: Rivadeneira, Salvador M. last_name: Rivadeneira - first_name: Waldemar full_name: Keil, Waldemar last_name: Keil - first_name: Claudia full_name: Schmidt, Claudia id: '466' last_name: Schmidt orcid: 0000-0003-3179-9997 - first_name: Stefano full_name: Mazzanti, Stefano last_name: Mazzanti - first_name: Oleksandr full_name: Savateev, Oleksandr last_name: Savateev - first_name: Lorena full_name: Perdigón‐Toro, Lorena last_name: Perdigón‐Toro - first_name: Dieter full_name: Neher, Dieter last_name: Neher - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Nieves full_name: López‐Salas, Nieves last_name: López‐Salas citation: 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' 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} }' 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.' 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.' 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.' 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). date_created: 2022-10-11T08:19:29Z date_updated: 2023-02-06T11:59:11Z department: - _id: '613' - _id: '315' doi: 10.1002/adma.202206405 intvolume: ' 34' issue: '40' keyword: - Mechanical Engineering - Mechanics of Materials - General Materials Science language: - iso: eng publication: Advanced Materials publication_identifier: issn: - 0935-9648 - 1521-4095 publication_status: published publisher: Wiley status: public title: '“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor' type: journal_article user_id: '466' volume: 34 year: '2022' ... --- _id: '33691' abstract: - lang: eng 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. article_number: '154525' article_type: original author: - first_name: Teresa full_name: de los Arcos, Teresa last_name: de los Arcos - first_name: Christian full_name: Weinberger, Christian id: '11848' last_name: Weinberger - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Varun full_name: Raj Damerla, Varun last_name: Raj Damerla - first_name: Sabrina full_name: Kollmann, Sabrina last_name: Kollmann - first_name: Pascal full_name: Vieth, Pascal last_name: Vieth - first_name: Michael full_name: Tiemann, Michael id: '23547' last_name: Tiemann orcid: 0000-0003-1711-2722 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Guido full_name: Grundmeier, Guido id: '194' last_name: Grundmeier citation: 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 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 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} }' 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. 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.' 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). date_created: 2022-10-11T08:22:25Z date_updated: 2023-03-03T11:32:04Z department: - _id: '613' - _id: '35' - _id: '2' - _id: '307' - _id: '302' - _id: '304' doi: 10.1016/j.apsusc.2022.154525 intvolume: ' 604' keyword: - Surfaces - Coatings and Films - Condensed Matter Physics - Surfaces and Interfaces - General Physics and Astronomy - General Chemistry language: - iso: eng publication: Applied Surface Science publication_identifier: issn: - 0169-4332 publication_status: published publisher: Elsevier BV quality_controlled: '1' status: public title: Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS type: journal_article user_id: '23547' volume: 604 year: '2022' ... --- _id: '33685' abstract: - lang: eng 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. article_number: '2200245' article_type: original author: - first_name: Christian full_name: Weinberger, Christian id: '11848' last_name: Weinberger - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Marc full_name: Hartmann, Marc last_name: Hartmann - first_name: Naveen full_name: Kaliannan, Naveen last_name: Kaliannan - first_name: Waldemar full_name: Keil, Waldemar last_name: Keil - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Michael full_name: Tiemann, Michael id: '23547' last_name: Tiemann orcid: 0000-0003-1711-2722 citation: 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} }' 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. 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.' 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. short: C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022). date_created: 2022-10-11T08:17:57Z date_updated: 2023-03-03T11:33:24Z department: - _id: '613' - _id: '35' - _id: '2' - _id: '307' - _id: '304' doi: 10.1002/admi.202200245 intvolume: ' 9' issue: '20' keyword: - Mechanical Engineering - Mechanics of Materials language: - iso: eng main_file_link: - open_access: '1' url: https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245 oa: '1' publication: Advanced Materials Interfaces publication_identifier: issn: - 2196-7350 - 2196-7350 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity type: journal_article user_id: '23547' volume: 9 year: '2022' ... --- _id: '45007' author: - first_name: Y. full_name: Yang, Y. last_name: Yang - first_name: J. full_name: Cheramy, J. last_name: Cheramy - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: Y. full_name: Xu, Y. last_name: Xu citation: 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' 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' 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} }' 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.' 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.' 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.' short: Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:48:47Z department: - _id: '803' doi: 10.1002/cphc.202200161 extern: '1' language: - iso: eng page: e202200161 publication: ChemPhysChem status: public 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' type: journal_article user_id: '100167' volume: 23 (11) year: '2022' ... --- _id: '45010' author: - first_name: R. full_name: Chahal, R. last_name: Chahal - first_name: S. full_name: Roy, S. last_name: Roy - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: S. full_name: Banerjee, S. last_name: Banerjee - first_name: V. full_name: Bryantsev, V. last_name: Bryantsev - first_name: S. full_name: Lam, S. last_name: Lam citation: 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 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 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} }' 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.' 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.' 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. short: R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:48:09Z department: - _id: '803' doi: 10.1021/jacsau.2c00526 extern: '1' language: - iso: eng page: 2693-2702 publication: JACS Au status: public title: Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt type: journal_article user_id: '100167' volume: 2 (12) year: '2022' ... --- _id: '45008' author: - first_name: S. full_name: Taherivardanjani, S. last_name: Taherivardanjani - first_name: J. full_name: Blasius, J. last_name: Blasius - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: R. full_name: Dötzer, R. last_name: Dötzer - first_name: B. full_name: Kirchner, B. last_name: Kirchner citation: 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 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 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} }' 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.' 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.' 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. short: S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:48:36Z department: - _id: '803' doi: 10.1021/acs.jpca.2c03133 extern: '1' language: - iso: eng page: 7070-7083 publication: J. Phys. Chem. A status: public title: Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives type: journal_article user_id: '100167' volume: 126 (40) year: '2022' ... --- _id: '45009' author: - first_name: T. full_name: Frömbgen, T. last_name: Frömbgen - first_name: J. full_name: Blasius, J. last_name: Blasius - first_name: V. full_name: Alizadeh, V. last_name: Alizadeh - first_name: A. full_name: Chaumont, A. last_name: Chaumont - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: B. full_name: Kirchner, B. last_name: Kirchner citation: ama: 'Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J Chem Inf Model. 2022;62 (22):5634-5644. doi: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' 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.' ieee: 'T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner, “Cluster Analysis in Liquids: A Novel Tool in TRAVIS,” J. Chem. Inf. Model., vol. 62 (22), pp. 5634–5644, 2022, doi: 10.1021/acs.jcim.2c01244.' 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.' short: T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, J. Chem. Inf. Model. 62 (22) (2022) 5634–5644. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:48:22Z department: - _id: '803' doi: 10.1021/acs.jcim.2c01244 extern: '1' language: - iso: eng page: 5634-5644 publication: J. Chem. Inf. Model. status: public title: 'Cluster Analysis in Liquids: A Novel Tool in TRAVIS' type: journal_article user_id: '100167' volume: 62 (22) year: '2022' ... --- _id: '32404' abstract: - lang: eng text: "The CP2K program package, which can be considered as the swiss army knife of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular dynamics using the second-generation Car-Parrinello method. After\r\noutlining current and near-term development efforts with regards to massively\r\nparallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how we plan to take full advantage of future low-precision hardware\r\narchitectures are introduced. Our focus here is on combining our submatrix\r\nmethod with the approximate computing paradigm to address the immanent exascale\r\nera." author: - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Ole full_name: Schütt, Ole last_name: Schütt citation: ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022. apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741. bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }' chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022. mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022). date_created: 2022-07-22T08:14:08Z date_updated: 2023-08-02T14:55:35Z department: - _id: '27' - _id: '518' - _id: '304' external_id: arxiv: - '2205.14741' language: - iso: eng main_file_link: - url: https://arxiv.org/abs/2205.14741 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2205.14741 status: public title: CP2K on the road to exascale type: preprint user_id: '75963' year: '2022' ... --- _id: '33684' article_number: '102920' author: - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Alfio full_name: Lazzaro, Alfio last_name: Lazzaro - first_name: Hans full_name: Pabst, Hans last_name: Pabst - first_name: Stephan full_name: Mohr, Stephan last_name: Mohr - first_name: Jürg full_name: Hutter, Jürg last_name: Hutter - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920 apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920 bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et al._2022, title={Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms}, volume={111}, DOI={10.1016/j.parco.2022.102920}, number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and et al.}, year={2022} }' chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920. ieee: 'R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” Parallel Computing, vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.' mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing, vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920. short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022). date_created: 2022-10-11T08:17:02Z date_updated: 2023-08-02T15:03:55Z department: - _id: '613' - _id: '27' - _id: '518' doi: 10.1016/j.parco.2022.102920 intvolume: ' 111' keyword: - Artificial Intelligence - Computer Graphics and Computer-Aided Design - Computer Networks and Communications - Hardware and Architecture - Theoretical Computer Science - Software language: - iso: eng main_file_link: - open_access: '1' url: https://www.sciencedirect.com/science/article/pii/S0167819122000242 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Parallel Computing publication_identifier: issn: - 0167-8191 publication_status: published publisher: Elsevier BV quality_controlled: '1' status: public title: Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms type: journal_article user_id: '75963' volume: 111 year: '2022' ... --- _id: '21207' abstract: - lang: eng text: Simple thermal treatment of guanine at temperatures ranging from 600 to 700 °C leads to C1N1 condensates with unprecedented CO2/N2 selectivity when compared to other carbonaceous solid sorbents. Increasing the surface area of the CN condensates in the presence of ZnCl2 salt melts enhances the amount of CO2 adsorbed while preserving the high selectivity values and C1N1 structure. Results indicate that these new materials show a sorption mechanism a step closer to that of natural CO2 caption proteins and based on metal free structural cryptopores. author: - first_name: Janina full_name: Kossmann, Janina last_name: Kossmann - first_name: Diana full_name: Piankova, Diana last_name: Piankova - first_name: Nadezda full_name: V. Tarakina, Nadezda last_name: V. Tarakina - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Johannes full_name: Schmidt, Johannes last_name: Schmidt - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Nieves full_name: López-Salas, Nieves last_name: López-Salas citation: ama: Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2021;172:497-505. doi:https://doi.org/10.1016/j.carbon.2020.10.047 apa: Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt, J., … López-Salas, N. (2021). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047 bibtex: '@article{Kossmann_Piankova_V. Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2021, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={https://doi.org/10.1016/j.carbon.2020.10.047}, journal={Carbon}, author={Kossmann, Janina and Piankova, Diana and V. Tarakina, Nadezda and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2021}, pages={497–505} }' chicago: 'Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2021): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.' ieee: J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2021. mla: Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon, vol. 172, 2021, pp. 497–505, doi:https://doi.org/10.1016/j.carbon.2020.10.047. short: J. Kossmann, D. Piankova, N. V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2021) 497–505. date_created: 2021-02-11T15:00:58Z date_updated: 2022-01-06T06:54:49Z department: - _id: '613' doi: https://doi.org/10.1016/j.carbon.2020.10.047 intvolume: ' 172' keyword: - CN - Cryptopores - Carbon dioxide capture language: - iso: eng page: 497-505 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Carbon publication_identifier: issn: - 0008-6223 status: public title: Guanine condensates as covalent materials and the concept of cryptopores type: journal_article user_id: '71692' volume: 172 year: '2021' ... --- _id: '22220' abstract: - lang: eng text: Abstract Developing resource-abundant and sustainable metal-free bifunctional oxygen electrocatalysts is essential for the practical application of zinc–air batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active lone pair electrons can be promising for oxygen electrocatalysts, which, however, suffers from low catalytic activity and poor electrochemical stability. Herein, guided by density functional theory (DFT) calculations, an efficient metal-free electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c can efficiently regulate the electron transfer from BP to graphitic carbon nitride and significantly promote the OOH* adsorption on phosphorus atoms. Impressively, the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV at 10 mA cm−2, 90\% retention after 10 h operation) represents the state-of-the-art among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The acquired insights into interfacial covalent bonds pave the way for the rational design of new and affordable metal-free catalysts. author: - first_name: Xia full_name: Wang, Xia last_name: Wang - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya id: '71692' last_name: Kormath Madam Raghupathy orcid: https://orcid.org/0000-0003-4667-9744 - first_name: Christine Joy full_name: Querebillo, Christine Joy last_name: Querebillo - first_name: Zhongquan full_name: Liao, Zhongquan last_name: Liao - first_name: Dongqi full_name: Li, Dongqi last_name: Li - first_name: Kui full_name: Lin, Kui last_name: Lin - first_name: Martin full_name: Hantusch, Martin last_name: Hantusch - first_name: Zdeněk full_name: Sofer, Zdeněk last_name: Sofer - first_name: Baohua full_name: Li, Baohua last_name: Li - first_name: Ehrenfried full_name: Zschech, Ehrenfried last_name: Zschech - first_name: Inez M. full_name: Weidinger, Inez M. last_name: Weidinger - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Minghao full_name: Yu, Minghao last_name: Yu - first_name: Xinliang full_name: Feng, Xinliang last_name: Feng citation: ama: Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752 apa: Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752 bibtex: '@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752}, number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech, Ehrenfried and et al.}, year={2021}, pages={2008752} }' chicago: 'Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.' ieee: 'X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.' mla: Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials, vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752. short: X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K. Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini, M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752. date_created: 2021-05-21T12:38:41Z date_updated: 2022-07-21T09:25:33Z department: - _id: '304' doi: https://doi.org/10.1002/adma.202008752 intvolume: ' 33' issue: '20' keyword: - 2D materials - bifunctional oxygen electrocatalysts - black phosphorus - oxygen evolution reaction - zinc–air batteries language: - iso: eng page: '2008752' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Advanced Materials status: public title: Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions type: journal_article user_id: '71051' volume: 33 year: '2021' ... --- _id: '29700' abstract: - lang: eng text: We have carried out an extensive search for stable polymorphs of carbon nitride with C3N5 stoichiometry using the minima hopping method. Contrary to the widely held opinion that stacked{,} planar{,} graphite-like structures are energetically the most stable carbon nitride polymorphs for various nitrogen contents{,} we find that this does not apply for nitrogen-rich materials owing to the high abundance of N–N bonds. In fact{,} our results disclose novel morphologies with moieties not previously considered for C3N5. We demonstrate that nitrogen-rich compounds crystallize in a large variety of different structures due to particular characteristics of their energy landscapes. The newly found low-energy structures of C3N5 have band gaps within good agreement with the values measured in experimental studies. author: - first_name: Alireza full_name: Ghasemi, Alireza id: '77282' last_name: Ghasemi - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A' apa: 'Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A' bibtex: '@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi, Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432} }' chicago: 'Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.' ieee: 'A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.' mla: 'Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.' short: A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432. date_created: 2022-01-31T11:00:05Z date_updated: 2022-07-21T09:26:33Z department: - _id: '304' doi: 10.1039/D0CP06185A intvolume: ' 23' language: - iso: eng page: 6422-6432 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Phys. Chem. Chem. Phys. publisher: The Royal Society of Chemistry status: public title: 'Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study' type: journal_article user_id: '71051' volume: 23 year: '2021' ... --- _id: '33653' author: - first_name: Andrei full_name: Gurinov, Andrei last_name: Gurinov - first_name: Benedikt full_name: Sieland, Benedikt last_name: Sieland - first_name: Andrey full_name: Kuzhelev, Andrey last_name: Kuzhelev - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Thomas full_name: Prisner, Thomas last_name: Prisner - first_name: Jan full_name: Paradies, Jan id: '53339' last_name: Paradies orcid: 0000-0002-3698-668X - first_name: Marc full_name: Baldus, Marc last_name: Baldus - first_name: Konstantin L. full_name: Ivanov, Konstantin L. last_name: Ivanov - first_name: Svetlana full_name: Pylaeva, Svetlana id: '78888' last_name: Pylaeva citation: ama: Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215 apa: Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner, T., Paradies, J., Baldus, M., Ivanov, K. L., & Pylaeva, S. (2021). Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition, 60(28), 15371–15375. https://doi.org/10.1002/anie.202103215 bibtex: '@article{Gurinov_Sieland_Kuzhelev_Elgabarty_Kühne_Prisner_Paradies_Baldus_Ivanov_Pylaeva_2021, title={Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids}, volume={60}, DOI={10.1002/anie.202103215}, number={28}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Gurinov, Andrei and Sieland, Benedikt and Kuzhelev, Andrey and Elgabarty, Hossam and Kühne, Thomas and Prisner, Thomas and Paradies, Jan and Baldus, Marc and Ivanov, Konstantin L. and Pylaeva, Svetlana}, year={2021}, pages={15371–15375} }' chicago: 'Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition 60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.' ieee: 'A. Gurinov et al., “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids,” Angewandte Chemie International Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi: 10.1002/anie.202103215.' mla: Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition, vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215. short: A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375. date_created: 2022-10-10T08:20:45Z date_updated: 2022-12-09T12:19:12Z department: - _id: '613' doi: 10.1002/anie.202103215 intvolume: ' 60' issue: '28' keyword: - General Chemistry - Catalysis language: - iso: eng page: 15371-15375 publication: Angewandte Chemie International Edition publication_identifier: issn: - 1433-7851 - 1521-3773 publication_status: published publisher: Wiley status: public title: Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids type: journal_article user_id: '60250' volume: 60 year: '2021' ... --- _id: '29699' author: - first_name: S. Alireza full_name: Ghasemi, S. Alireza last_name: Ghasemi - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7):074107. doi:10.1063/5.0037319 apa: Ghasemi, S. A., & Kühne, T. D. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), 074107. https://doi.org/10.1063/5.0037319 bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7}, journal={The Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.}, year={2021}, pages={074107} }' chicago: 'Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.' ieee: 'S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, p. 074107, 2021, doi: 10.1063/5.0037319.' mla: Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics, vol. 154, no. 7, 2021, p. 074107, doi:10.1063/5.0037319. short: S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107. date_created: 2022-01-31T10:59:01Z date_updated: 2022-01-31T10:59:48Z department: - _id: '304' doi: 10.1063/5.0037319 intvolume: ' 154' issue: '7' language: - iso: eng page: '074107' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The Journal of Chemical Physics status: public title: Artificial neural networks for the kinetic energy functional of non-interacting fermions type: journal_article user_id: '71692' volume: 154 year: '2021' ... --- _id: '33587' abstract: - lang: eng text: "Abstract\r\n We performed a virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated usingthe hybrid density functional theory including exact Hartree–Fock exchange. Our final list contains materials which have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes." article_number: '015001' author: - first_name: Ahmad full_name: Ranjbar, Ahmad last_name: Ranjbar - first_name: Hossein full_name: Mirhosseini, Hossein last_name: Mirhosseini - first_name: Thomas D full_name: Kühne, Thomas D last_name: Kühne citation: ama: 'Ranjbar A, Mirhosseini H, Kühne TD. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d' apa: 'Ranjbar, A., Mirhosseini, H., & Kühne, T. D. (2021). On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials, 5(1), Article 015001. https://doi.org/10.1088/2515-7639/ac363d' bibtex: '@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials as photocatalysts for water splitting by visible light}, volume={5}, DOI={10.1088/2515-7639/ac363d}, number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas D}, year={2021} }' chicago: 'Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.' ieee: 'A. Ranjbar, H. Mirhosseini, and T. D. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.' mla: 'Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials, vol. 5, no. 1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.' short: 'A. Ranjbar, H. Mirhosseini, T.D. Kühne, Journal of Physics: Materials 5 (2021).' date_created: 2022-10-09T15:25:09Z date_updated: 2022-10-09T15:25:19Z department: - _id: '613' doi: 10.1088/2515-7639/ac363d intvolume: ' 5' issue: '1' keyword: - Condensed Matter Physics - General Materials Science - Atomic and Molecular Physics - and Optics language: - iso: eng publication: 'Journal of Physics: Materials' publication_identifier: issn: - 2515-7639 publication_status: published publisher: IOP Publishing status: public title: On topological materials as photocatalysts for water splitting by visible light type: journal_article user_id: '71051' volume: 5 year: '2021' ... --- _id: '33643' abstract: - lang: eng text: The origin of strong interactions between water molecules and porous C2N surfaces is investigated by using a combination of model materials, volumetric physisorption measurements, solid-state NMR spectroscopy, and DFT calculations. author: - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Ralf full_name: Walczak, Ralf last_name: Walczak - first_name: Jan D. full_name: Epping, Jan D. last_name: Epping - first_name: Sol full_name: Youk, Sol last_name: Youk - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Martin full_name: Oschatz, Martin last_name: Oschatz citation: ama: Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials. Journal of Materials Chemistry A. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a apa: Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti, M., Kühne, T., & Oschatz, M. (2021). When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials. Journal of Materials Chemistry A, 9(39), 22563–22572. https://doi.org/10.1039/d1ta05122a bibtex: '@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021, title={When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials}, volume={9}, DOI={10.1039/d1ta05122a}, number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin}, year={2021}, pages={22563–22572} }' chicago: 'Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.' ieee: 'J. J. Heske et al., “When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials,” Journal of Materials Chemistry A, vol. 9, no. 39, pp. 22563–22572, 2021, doi: 10.1039/d1ta05122a.' mla: Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:10.1039/d1ta05122a. short: J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti, T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572. date_created: 2022-10-10T08:08:53Z date_updated: 2022-10-10T08:09:44Z department: - _id: '613' doi: 10.1039/d1ta05122a intvolume: ' 9' issue: '39' keyword: - General Materials Science - Renewable Energy - Sustainability and the Environment - General Chemistry language: - iso: eng page: 22563-22572 publication: Journal of Materials Chemistry A publication_identifier: issn: - 2050-7488 - 2050-7496 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials type: journal_article user_id: '71051' volume: 9 year: '2021' ... --- _id: '33645' abstract: - lang: eng text: AbstractVibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and dynamics of interfacial systems. In the present work, we provide a simple recipe, based on a narrowband IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional vSFG spectrum of water molecules at the air–water interface. Using this technique, to study the time-dependent spectral evolution of hydrogen-bonded and free water molecules, we demonstrate that at the interface, the vibrational spectral dynamics of the free OH bond is faster than that of the bonded OH mode. article_number: '2456' author: - first_name: Deepak full_name: Ojha, Deepak last_name: Ojha - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4 apa: Ojha, D., & Kühne, T. (2021). Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports, 11(1), Article 2456. https://doi.org/10.1038/s41598-021-81635-4 bibtex: '@article{Ojha_Kühne_2021, title={Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy}, volume={11}, DOI={10.1038/s41598-021-81635-4}, number={12456}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Ojha, Deepak and Kühne, Thomas}, year={2021} }' chicago: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4. ieee: 'D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy,” Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi: 10.1038/s41598-021-81635-4.' mla: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports, vol. 11, no. 1, 2456, Springer Science and Business Media LLC, 2021, doi:10.1038/s41598-021-81635-4. short: D. Ojha, T. Kühne, Scientific Reports 11 (2021). date_created: 2022-10-10T08:12:00Z date_updated: 2022-10-10T08:12:16Z department: - _id: '613' doi: 10.1038/s41598-021-81635-4 intvolume: ' 11' issue: '1' keyword: - Multidisciplinary language: - iso: eng publication: Scientific Reports publication_identifier: issn: - 2045-2322 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy type: journal_article user_id: '71051' volume: 11 year: '2021' ... --- _id: '33644' author: - first_name: Svetlana full_name: Pylaeva, Svetlana id: '78888' last_name: Pylaeva - first_name: Patrick full_name: Marx, Patrick last_name: Marx - first_name: Gurjot full_name: Singh, Gurjot last_name: Singh - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Michael full_name: Roemelt, Michael last_name: Roemelt - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 citation: ama: Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296 apa: Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., & Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A, 125(3), 867–874. https://doi.org/10.1021/acs.jpca.0c11296 bibtex: '@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125}, DOI={10.1021/acs.jpca.0c11296}, number={3}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh, Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021}, pages={867–874} }' chicago: 'Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74. https://doi.org/10.1021/acs.jpca.0c11296.' ieee: 'S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi: 10.1021/acs.jpca.0c11296.' mla: Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296. short: S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874. date_created: 2022-10-10T08:10:52Z date_updated: 2022-10-10T08:11:18Z department: - _id: '613' doi: 10.1021/acs.jpca.0c11296 intvolume: ' 125' issue: '3' keyword: - Physical and Theoretical Chemistry language: - iso: eng page: 867-874 publication: The Journal of Physical Chemistry A publication_identifier: issn: - 1089-5639 - 1520-5215 publication_status: published publisher: American Chemical Society (ACS) status: public title: Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids type: journal_article user_id: '71051' volume: 125 year: '2021' ... --- _id: '33649' article_number: '2000269' author: - first_name: Jan full_name: Kessler, Jan id: '65425' last_name: Kessler orcid: 0000-0002-8705-6992 - first_name: Francesco full_name: Calcavecchia, Francesco last_name: Calcavecchia - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4). doi:10.1002/adts.202000269 apa: Kessler, J., Calcavecchia, F., & Kühne, T. (2021). Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations, 4(4), Article 2000269. https://doi.org/10.1002/adts.202000269 bibtex: '@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={10.1002/adts.202000269}, number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley}, author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021} }' chicago: Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269. ieee: 'J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo,” Advanced Theory and Simulations, vol. 4, no. 4, Art. no. 2000269, 2021, doi: 10.1002/adts.202000269.' mla: Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations, vol. 4, no. 4, 2000269, Wiley, 2021, doi:10.1002/adts.202000269. short: J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021). date_created: 2022-10-10T08:15:23Z date_updated: 2022-10-10T08:15:37Z department: - _id: '613' doi: 10.1002/adts.202000269 intvolume: ' 4' issue: '4' keyword: - Multidisciplinary - Modeling and Simulation - Numerical Analysis - Statistics and Probability language: - iso: eng publication: Advanced Theory and Simulations publication_identifier: issn: - 2513-0390 - 2513-0390 publication_status: published publisher: Wiley status: public title: Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo type: journal_article user_id: '71051' volume: 4 year: '2021' ... --- _id: '33648' article_number: '074107' author: - first_name: Alireza full_name: Ghasemi, Alireza id: '77282' last_name: Ghasemi - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7). doi:10.1063/5.0037319 apa: Ghasemi, A., & Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), Article 074107. https://doi.org/10.1063/5.0037319 bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7074107}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi, Alireza and Kühne, Thomas}, year={2021} }' chicago: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319. ieee: 'A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.' mla: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics, vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319. short: A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021). date_created: 2022-10-10T08:14:44Z date_updated: 2022-10-10T08:14:57Z department: - _id: '613' doi: 10.1063/5.0037319 intvolume: ' 154' issue: '7' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng publication: The Journal of Chemical Physics publication_identifier: issn: - 0021-9606 - 1089-7690 publication_status: published publisher: AIP Publishing status: public title: Artificial neural networks for the kinetic energy functional of non-interacting fermions type: journal_article user_id: '71051' volume: 154 year: '2021' ... --- _id: '33655' abstract: - lang: eng text: "Abstract\r\n Dual-ion batteries are considered to be an emerging viable energy storage technology owing to their safety, high power capability, low cost, and scalability. Intercalation of anions into a graphite positive electrode provides high operating voltage and improved energy density to such dual-ion batteries. In this work, we have performed a combinatorial study of graphite intercalation compounds considering four anions, namely hexafluorophosphate (PF\r\n \r\n\r\n\r\n \ \r\n \r\n \r\n \r\n 6\r\n \ \r\n \r\n \ \r\n \r\n \ \r\n \r\n \ \r\n ), perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n \ \r\n \r\n \ \r\n \r\n \ \r\n \r\n \ \r\n ), bis(fluorosulfonyl)imide (FSI), and bis(trifluoromethanesulfonyl)imide (TFSI), via first-principles calculations. The structural properties and energetics of the intercalation compounds are compared based on different sizes, geometries, and the physical and chemical properties of the intercalated anions. The staging mechanism of anion intercalation into graphite and the specific capacities, and voltage profiles of the intercalated compounds are investigated. A comparison regarding battery electrochemistry is also done with available experimental observations. Our calculated intercalation energies and voltage profiles show that the initial anion intercalation into graphite is less favorable than subsequent ones for all the anions considered in this study. Although the effect of the size of anions in a graphite cathode on various properties of the intercalated compounds is not as significant as the size of cations in a graphite anode, some distinction between the studied anions can still be made. Among the studied anions, the intercalation compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \ \r\n \r\n \ \r\n \r\n \ \r\n \r\n \ \r\n are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \ \r\n \r\n \ \r\n \r\n \ \r\n \r\n \ \r\n anions cause relatively small structural deformations of the graphite and have the highest oxidative ability, highest onset voltage, and highest diffusion barrier along the graphene sheets. The overall small diffusion barriers of the anions within graphite explain the high rate capability of dual-ion batteries." article_number: '085502' author: - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Mitisha full_name: Jain, Mitisha last_name: Jain - first_name: Gang full_name: Wang, Gang last_name: Wang - first_name: Ali Shaygan full_name: Nia, Ali Shaygan last_name: Nia - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965 apa: Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965 bibtex: '@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965}, number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }' chicago: Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965. ieee: 'M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.' mla: Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP Publishing, 2021, doi:10.1088/2053-1591/ac1965. short: M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021). date_created: 2022-10-10T08:22:50Z date_updated: 2022-10-10T08:23:07Z department: - _id: '613' doi: 10.1088/2053-1591/ac1965 intvolume: ' 8' issue: '8' keyword: - Metals and Alloys - Polymers and Plastics - Surfaces - Coatings and Films - Biomaterials - Electronic - Optical and Magnetic Materials language: - iso: eng publication: Materials Research Express publication_identifier: issn: - 2053-1591 publication_status: published publisher: IOP Publishing status: public title: A combinatorial study of electrochemical anion intercalation into graphite type: journal_article user_id: '71051' volume: 8 year: '2021' ... --- _id: '33658' abstract: - lang: eng text: We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks. article_number: '1212' author: - first_name: Pouya full_name: Partovi-Azar, Pouya last_name: Partovi-Azar - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212' apa: 'Partovi-Azar, P., & Kühne, T. (2021). Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article 1212. https://doi.org/10.3390/mi12101212' bibtex: '@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={10.3390/mi12101212}, number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar, Pouya and Kühne, Thomas}, year={2021} }' chicago: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.' ieee: 'P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase,” Micromachines, vol. 12, no. 10, Art. no. 1212, 2021, doi: 10.3390/mi12101212.' mla: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines, vol. 12, no. 10, 1212, MDPI AG, 2021, doi:10.3390/mi12101212.' short: P. Partovi-Azar, T. Kühne, Micromachines 12 (2021). date_created: 2022-10-10T08:24:47Z date_updated: 2022-10-10T08:24:57Z department: - _id: '613' doi: 10.3390/mi12101212 intvolume: ' 12' issue: '10' keyword: - Electrical and Electronic Engineering - Mechanical Engineering - Control and Systems Engineering language: - iso: eng publication: Micromachines publication_identifier: issn: - 2072-666X publication_status: published publisher: MDPI AG status: public title: 'Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase' type: journal_article user_id: '71051' volume: 12 year: '2021' ... --- _id: '33651' author: - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Ivo F. full_name: Teixeira, Ivo F. last_name: Teixeira - first_name: Aakash full_name: Naik, Aakash last_name: Naik - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Daniel full_name: Cruz, Daniel last_name: Cruz - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Aleksandr full_name: Savateev, Aleksandr last_name: Savateev - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947 apa: Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., & Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C, 125(25), 13749–13758. https://doi.org/10.1021/acs.jpcc.1c03947 bibtex: '@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021, title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={10.1021/acs.jpcc.1c03947}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }' chicago: 'Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021): 13749–58. https://doi.org/10.1021/acs.jpcc.1c03947.' ieee: 'S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” The Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021, doi: 10.1021/acs.jpcc.1c03947.' mla: Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C, vol. 125, no. 25, American Chemical Society (ACS), 2021, pp. 13749–58, doi:10.1021/acs.jpcc.1c03947. short: S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758. date_created: 2022-10-10T08:17:26Z date_updated: 2022-10-10T08:18:22Z department: - _id: '613' doi: 10.1021/acs.jpcc.1c03947 intvolume: ' 125' issue: '25' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 13749-13758 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials type: journal_article user_id: '71051' volume: 125 year: '2021' ... --- _id: '33657' article_number: '110567' author: - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Hossein full_name: Tahmasbi, Hossein last_name: Tahmasbi - first_name: Sai Ram full_name: Kuchana, Sai Ram last_name: Kuchana - first_name: Alireza full_name: Ghasemi, Alireza id: '77282' last_name: Ghasemi - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567 apa: Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., & Kühne, T. (2021). An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science, 197, Article 110567. https://doi.org/10.1016/j.commatsci.2021.110567 bibtex: '@article{Mirhosseini_Tahmasbi_Kuchana_Ghasemi_Kühne_2021, title={An automated approach for developing neural network interatomic potentials with FLAME}, volume={197}, DOI={10.1016/j.commatsci.2021.110567}, number={110567}, journal={Computational Materials Science}, publisher={Elsevier BV}, author={Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and Ghasemi, Alireza and Kühne, Thomas}, year={2021} }' chicago: Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science 197 (2021). https://doi.org/10.1016/j.commatsci.2021.110567. ieee: 'H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,” Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi: 10.1016/j.commatsci.2021.110567.' mla: Mirhosseini, Hossein, et al. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science, vol. 197, 110567, Elsevier BV, 2021, doi:10.1016/j.commatsci.2021.110567. short: H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021). date_created: 2022-10-10T08:23:50Z date_updated: 2022-10-10T08:24:13Z department: - _id: '613' doi: 10.1016/j.commatsci.2021.110567 intvolume: ' 197' keyword: - Computational Mathematics - General Physics and Astronomy - Mechanics of Materials - General Materials Science - General Chemistry - General Computer Science language: - iso: eng publication: Computational Materials Science publication_identifier: issn: - 0927-0256 publication_status: published publisher: Elsevier BV status: public title: An automated approach for developing neural network interatomic potentials with FLAME type: journal_article user_id: '71051' volume: 197 year: '2021' ... --- _id: '33654' author: - first_name: Vasileios full_name: Balos, Vasileios last_name: Balos - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Martin full_name: Wolf, Martin last_name: Wolf - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Roland full_name: Netz, Roland last_name: Netz - first_name: Douwe Jan full_name: Bonthuis, Douwe Jan last_name: Bonthuis - first_name: Naveen full_name: Kaliannan, Naveen last_name: Kaliannan - first_name: Philip full_name: Loche, Philip last_name: Loche - first_name: Tobias full_name: Kampfrath, Tobias last_name: Kampfrath - first_name: Mohsen full_name: Sajadi, Mohsen last_name: Sajadi citation: ama: 'Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143' apa: Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan, N., Loche, P., Kampfrath, T., & Sajadi, M. (2021). Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In M. Razeghi & A. N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII. SPIE. https://doi.org/10.1117/12.2594143 bibtex: '@inproceedings{Balos_Elgabarty_Wolf_Kühne_Netz_Bonthuis_Kaliannan_Loche_Kampfrath_Sajadi_2021, title={Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields}, DOI={10.1117/12.2594143}, booktitle={Terahertz Emitters, Receivers, and Applications XII}, publisher={SPIE}, author={Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip and Kampfrath, Tobias and Sajadi, Mohsen}, editor={Razeghi, Manijeh and Baranov, Alexei N.}, year={2021} }' chicago: Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. https://doi.org/10.1117/12.2594143. ieee: 'V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,” in Terahertz Emitters, Receivers, and Applications XII, 2021, doi: 10.1117/12.2594143.' mla: Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov, SPIE, 2021, doi:10.1117/12.2594143. short: 'V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.' date_created: 2022-10-10T08:21:46Z date_updated: 2022-10-10T08:22:17Z department: - _id: '613' doi: 10.1117/12.2594143 editor: - first_name: Manijeh full_name: Razeghi, Manijeh last_name: Razeghi - first_name: Alexei N. full_name: Baranov, Alexei N. last_name: Baranov language: - iso: eng publication: Terahertz Emitters, Receivers, and Applications XII publication_status: published publisher: SPIE status: public title: Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields type: conference user_id: '71051' year: '2021' ... --- _id: '33656' author: - first_name: Mengying full_name: Wang, Mengying last_name: Wang - first_name: Ahmad full_name: Ranjbar, Ahmad last_name: Ranjbar - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Rodion V. full_name: Belosludov, Rodion V. last_name: Belosludov - first_name: Yoshiyuki full_name: Kawazoe, Yoshiyuki last_name: Kawazoe - first_name: Yunye full_name: Liang, Yunye last_name: Liang citation: ama: 'Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon. 2021;181:370-378. doi:10.1016/j.carbon.2021.05.026' apa: 'Wang, M., Ranjbar, A., Kühne, T., Belosludov, R. V., Kawazoe, Y., & Liang, Y. (2021). A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon, 181, 370–378. https://doi.org/10.1016/j.carbon.2021.05.026' bibtex: '@article{Wang_Ranjbar_Kühne_Belosludov_Kawazoe_Liang_2021, title={A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states}, volume={181}, DOI={10.1016/j.carbon.2021.05.026}, journal={Carbon}, publisher={Elsevier BV}, author={Wang, Mengying and Ranjbar, Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2021}, pages={370–378} }' chicago: 'Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon 181 (2021): 370–78. https://doi.org/10.1016/j.carbon.2021.05.026.' ieee: 'M. Wang, A. Ranjbar, T. Kühne, R. V. Belosludov, Y. Kawazoe, and Y. Liang, “A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states,” Carbon, vol. 181, pp. 370–378, 2021, doi: 10.1016/j.carbon.2021.05.026.' mla: 'Wang, Mengying, et al. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon, vol. 181, Elsevier BV, 2021, pp. 370–78, doi:10.1016/j.carbon.2021.05.026.' short: M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 370–378. date_created: 2022-10-10T08:23:22Z date_updated: 2022-10-10T08:23:35Z department: - _id: '613' doi: 10.1016/j.carbon.2021.05.026 intvolume: ' 181' keyword: - General Chemistry - General Materials Science language: - iso: eng page: 370-378 publication: Carbon publication_identifier: issn: - 0008-6223 publication_status: published publisher: Elsevier BV status: public title: 'A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states' type: journal_article user_id: '71051' volume: 181 year: '2021' ... --- _id: '33659' abstract: - lang: eng text: "Abstract\r\n We performed a virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated usingthe hybrid density functional theory including exact Hartree–Fock exchange. Our final list contains materials which have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes." article_number: '015001' author: - first_name: Ahmad full_name: Ranjbar, Ahmad last_name: Ranjbar - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d' apa: 'Ranjbar, A., Mirhosseini, H., & Kühne, T. (2021). On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials, 5(1), Article 015001. https://doi.org/10.1088/2515-7639/ac363d' bibtex: '@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials as photocatalysts for water splitting by visible light}, volume={5}, DOI={10.1088/2515-7639/ac363d}, number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }' chicago: 'Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.' ieee: 'A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.' mla: 'Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials, vol. 5, no. 1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.' short: 'A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).' date_created: 2022-10-10T08:25:19Z date_updated: 2022-10-10T08:25:30Z department: - _id: '613' doi: 10.1088/2515-7639/ac363d intvolume: ' 5' issue: '1' keyword: - Condensed Matter Physics - General Materials Science - Atomic and Molecular Physics - and Optics language: - iso: eng publication: 'Journal of Physics: Materials' publication_identifier: issn: - 2515-7639 publication_status: published publisher: IOP Publishing status: public title: On topological materials as photocatalysts for water splitting by visible light type: journal_article user_id: '71051' volume: 5 year: '2021' ... --- _id: '33681' article_number: '120965' author: - first_name: Marcos A.R. full_name: da Silva, Marcos A.R. last_name: da Silva - first_name: Ingrid F. full_name: Silva, Ingrid F. last_name: Silva - first_name: Qi full_name: Xue, Qi last_name: Xue - first_name: Benedict T.W. full_name: Lo, Benedict T.W. last_name: Lo - first_name: Nadezda V. full_name: Tarakina, Nadezda V. last_name: Tarakina - first_name: Barbara N. full_name: Nunes, Barbara N. last_name: Nunes - first_name: Peter full_name: Adler, Peter last_name: Adler - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Detlef W. full_name: Bahnemann, Detlef W. last_name: Bahnemann - first_name: Nieves full_name: López-Salas, Nieves last_name: López-Salas - first_name: Aleksandr full_name: Savateev, Aleksandr last_name: Savateev - first_name: Caue full_name: Ribeiro, Caue last_name: Ribeiro - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Ivo F. full_name: Teixeira, Ivo F. last_name: Teixeira citation: ama: 'da Silva MAR, Silva IF, Xue Q, et al. Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental. 2021;304. doi:10.1016/j.apcatb.2021.120965' apa: 'da Silva, M. A. R., Silva, I. F., Xue, Q., Lo, B. T. W., Tarakina, N. V., Nunes, B. N., Adler, P., Sahoo, S. K., Bahnemann, D. W., López-Salas, N., Savateev, A., Ribeiro, C., Kühne, T., Antonietti, M., & Teixeira, I. F. (2021). Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental, 304, Article 120965. https://doi.org/10.1016/j.apcatb.2021.120965' bibtex: '@article{da Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et al._2021, title={Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst}, volume={304}, DOI={10.1016/j.apcatb.2021.120965}, number={120965}, journal={Applied Catalysis B: Environmental}, publisher={Elsevier BV}, author={da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo, Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al.}, year={2021} }' chicago: 'Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental 304 (2021). https://doi.org/10.1016/j.apcatb.2021.120965.' ieee: 'M. A. R. da Silva et al., “Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,” Applied Catalysis B: Environmental, vol. 304, Art. no. 120965, 2021, doi: 10.1016/j.apcatb.2021.120965.' mla: 'da Silva, Marcos A. R., et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental, vol. 304, 120965, Elsevier BV, 2021, doi:10.1016/j.apcatb.2021.120965.' short: 'M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes, P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro, T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304 (2021).' date_created: 2022-10-11T08:14:22Z date_updated: 2022-10-11T08:14:47Z department: - _id: '613' doi: 10.1016/j.apcatb.2021.120965 intvolume: ' 304' keyword: - Process Chemistry and Technology - General Environmental Science - Catalysis language: - iso: eng publication: 'Applied Catalysis B: Environmental' publication_identifier: issn: - 0926-3373 publication_status: published publisher: Elsevier BV status: public title: 'Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst' type: journal_article user_id: '71051' volume: 304 year: '2021' ... --- _id: '33675' abstract: - lang: eng text: The influence of different polymer side chains on the vapor phase infiltration with TMA is investigated and supported by DFT-calculations. author: - first_name: Lukas full_name: Mai, Lukas last_name: Mai - first_name: Dina full_name: Maniar, Dina last_name: Maniar - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Judith full_name: Schöbel, Judith last_name: Schöbel - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Katja full_name: Loos, Katja last_name: Loos - first_name: Anjana full_name: Devi, Anjana last_name: Devi citation: ama: Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions. 2021;51(4):1384-1394. doi:10.1039/d1dt03753f apa: Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., & Devi, A. (2021). Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions, 51(4), 1384–1394. https://doi.org/10.1039/d1dt03753f bibtex: '@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum}, volume={51}, DOI={10.1039/d1dt03753f}, number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394} }' chicago: 'Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions 51, no. 4 (2021): 1384–94. https://doi.org/10.1039/d1dt03753f.' ieee: 'L. Mai et al., “Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum,” Dalton Transactions, vol. 51, no. 4, pp. 1384–1394, 2021, doi: 10.1039/d1dt03753f.' mla: Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions, vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:10.1039/d1dt03753f. short: L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394. date_created: 2022-10-11T08:08:11Z date_updated: 2022-10-11T08:08:35Z department: - _id: '613' doi: 10.1039/d1dt03753f intvolume: ' 51' issue: '4' keyword: - Inorganic Chemistry language: - iso: eng page: 1384-1394 publication: Dalton Transactions publication_identifier: issn: - 1477-9226 - 1477-9234 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum type: journal_article user_id: '71051' volume: 51 year: '2021' ... --- _id: '45001' author: - first_name: E. full_name: Roos, E. last_name: Roos - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm citation: ama: 'Roos E, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2021;23:1242-1253. doi:10.1039/D0CP04537C' apa: 'Roos, E., & Brehm, M. (2021). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys. Chem. Chem. Phys., 23, 1242–1253. https://doi.org/10.1039/D0CP04537C' bibtex: '@article{Roos_Brehm_2021, title={A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}, volume={23}, DOI={10.1039/D0CP04537C}, journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Brehm, Martin}, year={2021}, pages={1242–1253} }' chicago: 'Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 23 (2021): 1242–53. https://doi.org/10.1039/D0CP04537C.' ieee: 'E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,” Phys. Chem. Chem. Phys., vol. 23, pp. 1242–1253, 2021, doi: 10.1039/D0CP04537C.' mla: 'Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys., vol. 23, 2021, pp. 1242–53, doi:10.1039/D0CP04537C.' short: E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:46:48Z department: - _id: '803' doi: 10.1039/D0CP04537C extern: '1' intvolume: ' 23' language: - iso: eng page: 1242-1253 publication: Phys. Chem. Chem. Phys. status: public title: 'A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures' type: journal_article user_id: '100167' volume: 23 year: '2021' ... --- _id: '45004' author: - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: M. full_name: Thomas, M. last_name: Thomas citation: ama: Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules. 2021;26 (7):1875. doi:10.3390/molecules26071875 apa: Brehm, M., & Thomas, M. (2021). Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules, 26 (7), 1875. https://doi.org/10.3390/molecules26071875 bibtex: '@article{Brehm_Thomas_2021, title={Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}, volume={26 (7)}, DOI={10.3390/molecules26071875}, journal={Molecules}, author={Brehm, Martin and Thomas, M.}, year={2021}, pages={1875} }' chicago: 'Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules 26 (7) (2021): 1875. https://doi.org/10.3390/molecules26071875.' ieee: 'M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,” Molecules, vol. 26 (7), p. 1875, 2021, doi: 10.3390/molecules26071875.' mla: Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules, vol. 26 (7), 2021, p. 1875, doi:10.3390/molecules26071875. short: M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:46:37Z department: - _id: '803' doi: 10.3390/molecules26071875 extern: '1' language: - iso: eng page: '1875' publication: Molecules status: public title: Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations type: journal_article user_id: '100167' volume: 26 (7) year: '2021' ... --- _id: '45005' author: - first_name: S. full_name: Roy, S. last_name: Roy - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: S. full_name: Sharma, S. last_name: Sharma - first_name: F. full_name: Wu, F. last_name: Wu - first_name: D. full_name: Maltsev, D. last_name: Maltsev - first_name: P. full_name: Halstenberg, P. last_name: Halstenberg - first_name: L. full_name: Gallington, L. last_name: Gallington - first_name: S. full_name: Mahurin, S. last_name: Mahurin - first_name: S. full_name: Dai, S. last_name: Dai - first_name: A. full_name: Ivanov, A. last_name: Ivanov - first_name: C. full_name: Margulis, C. last_name: Margulis - first_name: V. full_name: Bryantsev, V. last_name: Bryantsev citation: ama: Roy S, Brehm M, Sharma S, et al. Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J Phys Chem B. 2021;125 (22):5971-5982. doi:10.1021/acs.jpcb.1c03786 apa: Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington, L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., & Bryantsev, V. (2021). Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J. Phys. Chem. B, 125 (22), 5971–5982. https://doi.org/10.1021/acs.jpcb.1c03786 bibtex: '@article{Roy_Brehm_Sharma_Wu_Maltsev_Halstenberg_Gallington_Mahurin_Dai_Ivanov_et al._2021, title={Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics}, volume={125 (22)}, DOI={10.1021/acs.jpcb.1c03786}, journal={J. Phys. Chem. B}, author={Roy, S. and Brehm, Martin and Sharma, S. and Wu, F. and Maltsev, D. and Halstenberg, P. and Gallington, L. and Mahurin, S. and Dai, S. and Ivanov, A. and et al.}, year={2021}, pages={5971–5982} }' chicago: 'Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B 125 (22) (2021): 5971–82. https://doi.org/10.1021/acs.jpcb.1c03786.' ieee: 'S. Roy et al., “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,” J. Phys. Chem. B, vol. 125 (22), pp. 5971–5982, 2021, doi: 10.1021/acs.jpcb.1c03786.' mla: Roy, S., et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B, vol. 125 (22), 2021, pp. 5971–82, doi:10.1021/acs.jpcb.1c03786. short: S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125 (22) (2021) 5971–5982. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:47:57Z department: - _id: '803' doi: 10.1021/acs.jpcb.1c03786 extern: '1' language: - iso: eng page: 5971-5982 publication: J. Phys. Chem. B status: public title: Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics type: journal_article user_id: '100167' volume: 125 (22) year: '2021' ... --- _id: '45006' author: - first_name: A. full_name: Triolo, A. last_name: Triolo - first_name: M. E. Di full_name: Pietro, M. E. Di last_name: Pietro - first_name: A. full_name: Mele, A. last_name: Mele - first_name: F. Lo full_name: Celso, F. Lo last_name: Celso - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: V. Di full_name: Lisio, V. Di last_name: Lisio - first_name: A. full_name: Martinelli, A. last_name: Martinelli - first_name: P. full_name: Chater, P. last_name: Chater - first_name: O. full_name: Russina, O. last_name: Russina citation: ama: Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J Chem Phys. 2021;154:244501. doi:10.1063/5.0054048 apa: Triolo, A., Pietro, M. E. D., Mele, A., Celso, F. L., Brehm, M., Lisio, V. D., Martinelli, A., Chater, P., & Russina, O. (2021). Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J. Chem. Phys., 154, 244501. https://doi.org/10.1063/5.0054048 bibtex: '@article{Triolo_Pietro_Mele_Celso_Brehm_Lisio_Martinelli_Chater_Russina_2021, title={Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent}, volume={154}, DOI={10.1063/5.0054048}, journal={J. Chem. Phys.}, author={Triolo, A. and Pietro, M. E. Di and Mele, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Martinelli, A. and Chater, P. and Russina, O.}, year={2021}, pages={244501} }' chicago: 'Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys. 154 (2021): 244501. https://doi.org/10.1063/5.0054048.' ieee: 'A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent,” J. Chem. Phys., vol. 154, p. 244501, 2021, doi: 10.1063/5.0054048.' mla: Triolo, A., et al. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys., vol. 154, 2021, p. 244501, doi:10.1063/5.0054048. short: A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli, P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:47:42Z department: - _id: '803' doi: 10.1063/5.0054048 extern: '1' intvolume: ' 154' language: - iso: eng page: '244501' publication: J. Chem. Phys. status: public title: Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent type: journal_article user_id: '100167' volume: 154 year: '2021' ... --- _id: '45003' author: - first_name: M.-A. full_name: Codescu, M.-A. last_name: Codescu - first_name: M. full_name: Weiß, M. last_name: Weiß - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: O. full_name: Kornilov, O. last_name: Kornilov - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani - first_name: E. T. J. full_name: Nibbering, E. T. J. last_name: Nibbering citation: ama: Codescu M-A, Weiß M, Brehm M, Kornilov O, Sebastiani D, Nibbering ETJ. Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J Phys Chem A. 2021;125 (9):1845-1859. doi:10.1021/acs.jpca.0c10191 apa: Codescu, M.-A., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., & Nibbering, E. T. J. (2021). Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J. Phys. Chem. A, 125 (9), 1845–1859. https://doi.org/10.1021/acs.jpca.0c10191 bibtex: '@article{Codescu_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2021, title={Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate}, volume={125 (9)}, DOI={10.1021/acs.jpca.0c10191}, journal={J. Phys. Chem. A}, author={Codescu, M.-A. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2021}, pages={1845–1859} }' chicago: 'Codescu, M.-A., M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A 125 (9) (2021): 1845–59. https://doi.org/10.1021/acs.jpca.0c10191.' ieee: 'M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering, “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate,” J. Phys. Chem. A, vol. 125 (9), pp. 1845–1859, 2021, doi: 10.1021/acs.jpca.0c10191.' mla: Codescu, M. A., et al. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A, vol. 125 (9), 2021, pp. 1845–59, doi:10.1021/acs.jpca.0c10191. short: M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. A 125 (9) (2021) 1845–1859. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:47:16Z department: - _id: '803' doi: 10.1021/acs.jpca.0c10191 extern: '1' language: - iso: eng page: 1845-1859 publication: J. Phys. Chem. A status: public title: Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate type: journal_article user_id: '100167' volume: 125 (9) year: '2021' ... --- _id: '45000' author: - first_name: M. full_name: Mukherjee, M. last_name: Mukherjee - first_name: D. full_name: Tripathi, D. last_name: Tripathi - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: C. full_name: Riplinger, C. last_name: Riplinger - first_name: A. K. full_name: Dutta, A. K. last_name: Dutta citation: ama: 'Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J Chem Theory Comput. 2021;17 (1):105-116. doi:10.1021/acs.jctc.0c00655' apa: 'Mukherjee, M., Tripathi, D., Brehm, M., Riplinger, C., & Dutta, A. K. (2021). Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J. Chem. Theory Comput., 17 (1), 105–116. https://doi.org/10.1021/acs.jctc.0c00655' bibtex: '@article{Mukherjee_Tripathi_Brehm_Riplinger_Dutta_2021, title={Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study}, volume={17 (1)}, DOI={10.1021/acs.jctc.0c00655}, journal={J. Chem. Theory Comput.}, author={Mukherjee, M. and Tripathi, D. and Brehm, Martin and Riplinger, C. and Dutta, A. K.}, year={2021}, pages={105–116} }' chicago: 'Mukherjee, M., D. Tripathi, Martin Brehm, C. Riplinger, and A. K. Dutta. “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.” J. Chem. Theory Comput. 17 (1) (2021): 105–16. https://doi.org/10.1021/acs.jctc.0c00655.' ieee: 'M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, and A. K. Dutta, “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study,” J. Chem. Theory Comput., vol. 17 (1), pp. 105–116, 2021, doi: 10.1021/acs.jctc.0c00655.' mla: 'Mukherjee, M., et al. “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.” J. Chem. Theory Comput., vol. 17 (1), 2021, pp. 105–16, doi:10.1021/acs.jctc.0c00655.' short: M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory Comput. 17 (1) (2021) 105–116. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:47:30Z department: - _id: '803' doi: 10.1021/acs.jctc.0c00655 extern: '1' language: - iso: eng page: 105-116 publication: J. Chem. Theory Comput. status: public title: 'Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study' type: journal_article user_id: '100167' volume: 17 (1) year: '2021' ... --- _id: '45002' author: - first_name: A. full_name: Triolo, A. last_name: Triolo - first_name: F. Lo full_name: Celso, F. Lo last_name: Celso - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: V. Di full_name: Lisio, V. Di last_name: Lisio - first_name: O. full_name: Russina, O. last_name: Russina citation: ama: 'Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J Mol Liq. 2021;331:115750. doi:10.1016/j.molliq.2021.115750' apa: 'Triolo, A., Celso, F. L., Brehm, M., Lisio, V. D., & Russina, O. (2021). Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J. Mol. Liq., 331, 115750. https://doi.org/10.1016/j.molliq.2021.115750' bibtex: '@article{Triolo_Celso_Brehm_Lisio_Russina_2021, title={Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization}, volume={331}, DOI={10.1016/j.molliq.2021.115750}, journal={J. Mol. Liq.}, author={Triolo, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Russina, O.}, year={2021}, pages={115750} }' chicago: 'Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq. 331 (2021): 115750. https://doi.org/10.1016/j.molliq.2021.115750.' ieee: 'A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, and O. Russina, “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization,” J. Mol. Liq., vol. 331, p. 115750, 2021, doi: 10.1016/j.molliq.2021.115750.' mla: 'Triolo, A., et al. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq., vol. 331, 2021, p. 115750, doi:10.1016/j.molliq.2021.115750.' short: A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:47:02Z department: - _id: '803' doi: 10.1016/j.molliq.2021.115750 extern: '1' intvolume: ' 331' language: - iso: eng page: '115750' publication: J. Mol. Liq. status: public title: 'Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization' type: journal_article user_id: '100167' volume: 331 year: '2021' ... --- _id: '29936' author: - first_name: Arjun full_name: Ramaswami, Arjun id: '49171' last_name: Ramaswami orcid: https://orcid.org/0000-0002-0909-1178 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21' apa: Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21 bibtex: '@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }' chicago: 'Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.' ieee: 'A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.' mla: Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21. short: 'A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.' conference: name: Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications date_created: 2022-02-21T14:22:01Z date_updated: 2023-09-26T11:40:45Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1007/978-3-030-79025-7_21 language: - iso: eng place: Cham publication: Applied Reconfigurable Computing. Architectures, Tools, and Applications publication_identifier: isbn: - '9783030790240' - '9783030790257' issn: - 0302-9743 - 1611-3349 publication_status: published publisher: Springer International Publishing quality_controlled: '1' status: public title: Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing type: book_chapter user_id: '15278' year: '2021' ...