[{"user_id":"60250","keyword":["General Chemical Engineering","General Chemistry"],"title":"Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water","doi":"10.1038/s41557-022-00977-2","abstract":[{"text":"AbstractThe solvation of ions changes the physical, chemical and thermodynamic properties of water, and the microscopic origin of this behaviour is believed to be ion-induced perturbation of water’s hydrogen-bonding network. Here we provide microscopic insights into this process by monitoring the dissipation of energy in salt solutions using time-resolved terahertz–Raman spectroscopy. We resonantly drive the low-frequency rotational dynamics of water molecules using intense terahertz pulses and probe the Raman response of their intermolecular translational motions. We find that the intermolecular rotational-to-translational energy transfer is enhanced by highly charged cations and is drastically reduced by highly charged anions, scaling with the ion surface charge density and ion concentration. Our molecular dynamics simulations reveal that the water–water hydrogen-bond strength between the first and second solvation shells of cations increases, while it decreases around anions. The opposite effects of cations and anions on the intermolecular interactions of water resemble the effects of ions on the stabilization and denaturation of proteins.","lang":"eng"}],"volume":14,"page":"1031-1037","issue":"9","publication":"Nature Chemistry","type":"journal_article","publication_status":"published","citation":{"bibtex":"@article{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, volume={14}, DOI={10.1038/s41557-022-00977-2}, number={9}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022}, pages={1031–1037} }","mla":"Balos, Vasileios, et al. “Time-Resolved Terahertz–Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.” Nature Chemistry, vol. 14, no. 9, Springer Science and Business Media LLC, 2022, pp. 1031–37, doi:10.1038/s41557-022-00977-2.","short":"V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037.","apa":"Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., & Sajadi, M. (2022). Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry, 14(9), 1031–1037. https://doi.org/10.1038/s41557-022-00977-2","ama":"Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry. 2022;14(9):1031-1037. doi:10.1038/s41557-022-00977-2","ieee":"V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, “Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water,” Nature Chemistry, vol. 14, no. 9, pp. 1031–1037, 2022, doi: 10.1038/s41557-022-00977-2.","chicago":"Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. “Time-Resolved Terahertz–Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.” Nature Chemistry 14, no. 9 (2022): 1031–37. https://doi.org/10.1038/s41557-022-00977-2."},"author":[{"last_name":"Balos","full_name":"Balos, Vasileios","first_name":"Vasileios"},{"full_name":"Kaliannan, Naveen Kumar","first_name":"Naveen Kumar","last_name":"Kaliannan"},{"id":"60250","last_name":"Elgabarty","first_name":"Hossam","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481"},{"last_name":"Wolf","full_name":"Wolf, Martin","first_name":"Martin"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Sajadi","first_name":"Mohsen","full_name":"Sajadi, Mohsen"}],"intvolume":" 14","_id":"34300","date_updated":"2022-12-09T12:22:40Z","publisher":"Springer Science and Business Media LLC","date_created":"2022-12-09T11:26:57Z","status":"public","publication_identifier":{"issn":["1755-4330","1755-4349"]},"year":"2022","language":[{"iso":"eng"}]},{"author":[{"last_name":"Zhang","first_name":"Ruiming","full_name":"Zhang, Ruiming"},{"first_name":"Wei","full_name":"Ruan, Wei","last_name":"Ruan"},{"last_name":"Yu","first_name":"Junyao","full_name":"Yu, Junyao"},{"last_name":"Gao","first_name":"Libo","full_name":"Gao, Libo"},{"last_name":"Berger","full_name":"Berger, Helmuth","first_name":"Helmuth"},{"last_name":"Forró","first_name":"László","full_name":"Forró, László"},{"last_name":"Watanabe","first_name":"Kenji","full_name":"Watanabe, Kenji"},{"first_name":"Takashi","full_name":"Taniguchi, Takashi","last_name":"Taniguchi"},{"last_name":"Ranjbar","full_name":"Ranjbar, Ahmad","first_name":"Ahmad"},{"full_name":"Belosludov, Rodion V.","first_name":"Rodion V.","last_name":"Belosludov"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Bahramy, Mohammad Saeed","first_name":"Mohammad Saeed","last_name":"Bahramy"},{"first_name":"Xiaoxiang","full_name":"Xi, Xiaoxiang","last_name":"Xi"}],"title":"Second-harmonic generation in atomically thin 1T−TiSe2 and its possible origin from charge density wave transitions","doi":"10.1103/physrevb.105.085409","intvolume":" 105","publication_status":"published","user_id":"71051","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","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.","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.","bibtex":"@article{Zhang_Ruan_Yu_Gao_Berger_Forró_Watanabe_Taniguchi_Ranjbar_Belosludov_et al._2022, title={Second-harmonic generation in atomically thin <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions}, volume={105}, DOI={10.1103/physrevb.105.085409}, number={8085409}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Zhang, Ruiming and Ruan, Wei and Yu, Junyao and Gao, Libo and Berger, Helmuth and Forró, László and Watanabe, Kenji and Taniguchi, Takashi and Ranjbar, Ahmad and Belosludov, Rodion V. and et al.}, year={2022} }","mla":"Zhang, Ruiming, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mn>1</Mml:Mn><mml:Mi>T</Mml:Mi><mml:Mtext>−</Mml:Mtext><mml:Mi>Ti</Mml:Mi><mml:Msub><mml:Mrow><mml:Mi>Se</Mml:Mi></Mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Msub></Mml:Math> and Its Possible Origin from Charge Density Wave Transitions.” Physical Review B, vol. 105, no. 8, 085409, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.085409.","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)."},"department":[{"_id":"613"}],"publisher":"American Physical Society (APS)","date_created":"2022-10-11T08:12:23Z","publication":"Physical Review B","status":"public","language":[{"iso":"eng"}],"year":"2022","publication_identifier":{"issn":["2469-9950","2469-9969"]},"type":"journal_article","volume":105,"_id":"33679","issue":"8","date_updated":"2022-10-11T08:12:43Z","article_number":"085409"},{"publication":"Advanced Functional Materials","type":"journal_article","volume":32,"issue":"20","article_number":"2110930","title":"Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators","doi":"10.1002/adfm.202110930","keyword":["Electrochemistry","Condensed Matter Physics","Biomaterials","Electronic","Optical and Magnetic Materials"],"user_id":"71051","publisher":"Wiley","date_created":"2022-10-11T08:15:11Z","status":"public","language":[{"iso":"eng"}],"year":"2022","publication_identifier":{"issn":["1616-301X","1616-3028"]},"_id":"33682","date_updated":"2022-10-11T08:15:28Z","author":[{"last_name":"Khazaei","full_name":"Khazaei, Mohammad","first_name":"Mohammad"},{"last_name":"Ranjbar","first_name":"Ahmad","full_name":"Ranjbar, Ahmad"},{"first_name":"Yoon‐Gu","full_name":"Kang, Yoon‐Gu","last_name":"Kang"},{"last_name":"Liang","first_name":"Yunye","full_name":"Liang, Yunye"},{"last_name":"Khaledialidusti","full_name":"Khaledialidusti, Rasoul","first_name":"Rasoul"},{"last_name":"Bae","full_name":"Bae, Soungmin","first_name":"Soungmin"},{"full_name":"Raebiger, Hannes","first_name":"Hannes","last_name":"Raebiger"},{"last_name":"Wang","full_name":"Wang, Vei","first_name":"Vei"},{"first_name":"Myung Joon","full_name":"Han, Myung Joon","last_name":"Han"},{"last_name":"Mizoguchi","first_name":"Hiroshi","full_name":"Mizoguchi, Hiroshi"},{"full_name":"Bahramy, Mohammad S.","first_name":"Mohammad S.","last_name":"Bahramy"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Rodion V.","full_name":"Belosludov, Rodion V.","last_name":"Belosludov"},{"first_name":"Kaoru","full_name":"Ohno, Kaoru","last_name":"Ohno"},{"last_name":"Hosono","first_name":"Hideo","full_name":"Hosono, Hideo"}],"intvolume":" 32","publication_status":"published","citation":{"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.","apa":"Khazaei, M., Ranjbar, A., Kang, Y., Liang, Y., Khaledialidusti, R., Bae, S., Raebiger, H., Wang, V., Han, M. J., Mizoguchi, H., Bahramy, M. S., Kühne, T., Belosludov, R. V., Ohno, K., & Hosono, H. (2022). Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials, 32(20), Article 2110930. https://doi.org/10.1002/adfm.202110930","ama":"Khazaei M, Ranjbar A, Kang Y, et al. Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials. 2022;32(20). doi:10.1002/adfm.202110930","short":"M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).","mla":"Khazaei, Mohammad, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials, vol. 32, no. 20, 2110930, Wiley, 2022, doi:10.1002/adfm.202110930.","bibtex":"@article{Khazaei_Ranjbar_Kang_Liang_Khaledialidusti_Bae_Raebiger_Wang_Han_Mizoguchi_et al._2022, title={Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators}, volume={32}, DOI={10.1002/adfm.202110930}, number={202110930}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Khazaei, Mohammad and Ranjbar, Ahmad and Kang, Yoon‐Gu and Liang, Yunye and Khaledialidusti, Rasoul and Bae, Soungmin and Raebiger, Hannes and Wang, Vei and Han, Myung Joon and Mizoguchi, Hiroshi and et al.}, year={2022} }"},"department":[{"_id":"613"}]},{"keyword":["General Physics and Astronomy","General Engineering","General Materials Science"],"user_id":"71051","doi":"10.1021/acsnano.2c04439","title":"Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks","issue":"9","page":"14284-14296","volume":16,"type":"journal_article","publication":"ACS Nano","department":[{"_id":"613"}],"citation":{"ieee":"B. Schulze Lammers et al., “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,” ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi: 10.1021/acsnano.2c04439.","short":"B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.","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.","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} }","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","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."},"publication_status":"published","intvolume":" 16","author":[{"last_name":"Schulze Lammers","first_name":"Bertram","full_name":"Schulze Lammers, Bertram"},{"full_name":"López-Salas, Nieves","first_name":"Nieves","last_name":"López-Salas"},{"last_name":"Stein Siena","full_name":"Stein Siena, Julya","first_name":"Julya"},{"orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","first_name":"Hossein","id":"71051","last_name":"Mirhosseini"},{"last_name":"Yesilpinar","full_name":"Yesilpinar, Damla","first_name":"Damla"},{"first_name":"Julian Joachim","full_name":"Heske, Julian Joachim","id":"53238","last_name":"Heske"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Fuchs","first_name":"Harald","full_name":"Fuchs, Harald"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"first_name":"Harry","full_name":"Mönig, Harry","last_name":"Mönig"}],"date_updated":"2022-10-11T08:09:52Z","_id":"33676","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1936-0851","1936-086X"]},"year":"2022","status":"public","date_created":"2022-10-11T08:09:28Z","publisher":"American Chemical Society (ACS)"},{"date_updated":"2022-10-11T08:11:23Z","_id":"33678","status":"public","language":[{"iso":"eng"}],"type":"preprint","year":"2022","publisher":"American Chemical Society (ACS)","date_created":"2022-10-11T08:11:10Z","department":[{"_id":"613"}],"publication_status":"published","user_id":"71051","citation":{"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.","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} }","short":"A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).","apa":"Henao Aristizabal, A., Gohar, Y., Whilhelm, R., & Kühne, T. (2022). On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. American Chemical Society (ACS).","ama":"Henao Aristizabal A, Gohar Y, Whilhelm R, Kühne T. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. Published online 2022.","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."},"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":[{"full_name":"Henao Aristizabal, Andres","first_name":"Andres","last_name":"Henao Aristizabal","id":"67235"},{"first_name":"Yomna","full_name":"Gohar, Yomna","last_name":"Gohar"},{"last_name":"Whilhelm","full_name":"Whilhelm, René","first_name":"René"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"}],"title":"On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations."},{"volume":105,"_id":"33680","issue":"14","date_updated":"2022-10-11T08:14:01Z","article_number":"144106","publisher":"American Physical Society (APS)","date_created":"2022-10-11T08:13:47Z","publication":"Physical Review B","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"type":"journal_article","year":"2022","publication_status":"published","user_id":"71051","citation":{"short":"E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).","mla":"Khajehpasha, Ehsan Rahmatizad, et al. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B, vol. 105, no. 14, 144106, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.144106.","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.","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"},"department":[{"_id":"613"}],"author":[{"last_name":"Khajehpasha","first_name":"Ehsan Rahmatizad","full_name":"Khajehpasha, Ehsan Rahmatizad"},{"last_name":"Finkler","full_name":"Finkler, Jonas A.","first_name":"Jonas A."},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"id":"77282","last_name":"Ghasemi","first_name":"Alireza","full_name":"Ghasemi, Alireza"}],"title":"CENT2: Improved charge equilibration via neural network technique","intvolume":" 105","doi":"10.1103/physrevb.105.144106"},{"_id":"33686","date_updated":"2022-10-11T08:19:07Z","date_created":"2022-10-11T08:18:45Z","publisher":"American Chemical Society (ACS)","year":"2022","publication_identifier":{"issn":["1944-8244","1944-8252"]},"language":[{"iso":"eng"}],"status":"public","citation":{"ama":"Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials & Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257","apa":"Elizabeth, A., Sahoo, S. K., Phirke, H., Kodalle, T., Kühne, T., Audinot, J.-N., Wirtz, T., Redinger, A., Kaufmann, C. A., Mirhosseini, H., & Mönig, H. (2022). Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials & Interfaces, 14(29), 34101–34112. https://doi.org/10.1021/acsami.2c08257","ieee":"A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers,” ACS Applied Materials & Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi: 10.1021/acsami.2c08257.","chicago":"Elizabeth, Amala, Sudhir K. Sahoo, Himanshu Phirke, Tim Kodalle, Thomas Kühne, Jean-Nicolas Audinot, Tom Wirtz, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials & Interfaces 14, no. 29 (2022): 34101–12. https://doi.org/10.1021/acsami.2c08257.","bibtex":"@article{Elizabeth_Sahoo_Phirke_Kodalle_Kühne_Audinot_Wirtz_Redinger_Kaufmann_Mirhosseini_et al._2022, title={Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers}, volume={14}, DOI={10.1021/acsami.2c08257}, number={29}, journal={ACS Applied Materials & Interfaces}, publisher={American Chemical Society (ACS)}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Phirke, Himanshu and Kodalle, Tim and Kühne, Thomas and Audinot, Jean-Nicolas and Wirtz, Tom and Redinger, Alex and Kaufmann, Christian A. and Mirhosseini, Hossein and et al.}, year={2022}, pages={34101–34112} }","mla":"Elizabeth, Amala, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials & Interfaces, vol. 14, no. 29, American Chemical Society (ACS), 2022, pp. 34101–12, doi:10.1021/acsami.2c08257.","short":"A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials & Interfaces 14 (2022) 34101–34112."},"publication_status":"published","department":[{"_id":"613"}],"author":[{"first_name":"Amala","full_name":"Elizabeth, Amala","last_name":"Elizabeth"},{"last_name":"Sahoo","first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K."},{"last_name":"Phirke","first_name":"Himanshu","full_name":"Phirke, Himanshu"},{"full_name":"Kodalle, Tim","first_name":"Tim","last_name":"Kodalle"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"full_name":"Audinot, Jean-Nicolas","first_name":"Jean-Nicolas","last_name":"Audinot"},{"last_name":"Wirtz","first_name":"Tom","full_name":"Wirtz, Tom"},{"last_name":"Redinger","first_name":"Alex","full_name":"Redinger, Alex"},{"last_name":"Kaufmann","first_name":"Christian A.","full_name":"Kaufmann, Christian A."},{"id":"71051","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","first_name":"Hossein","orcid":"0000-0001-6179-1545"},{"last_name":"Mönig","first_name":"Harry","full_name":"Mönig, Harry"}],"intvolume":" 14","page":"34101-34112","volume":14,"issue":"29","publication":"ACS Applied Materials & Interfaces","type":"journal_article","user_id":"71051","keyword":["General Materials Science"],"title":"Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers","doi":"10.1021/acsami.2c08257"},{"title":"Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells","doi":"10.1002/adma.202203954","user_id":"71051","keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"publication":"Advanced Materials","type":"journal_article","volume":34,"article_number":"2203954","issue":"37","author":[{"last_name":"Raghuwanshi","first_name":"Mohit","full_name":"Raghuwanshi, Mohit"},{"id":"71511","last_name":"Chugh","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"last_name":"Sozzi","first_name":"Giovanna","full_name":"Sozzi, Giovanna"},{"first_name":"Ana","full_name":"Kanevce, Ana","last_name":"Kanevce"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein","orcid":"0000-0001-6179-1545"},{"last_name":"Wuerz","full_name":"Wuerz, Roland","first_name":"Roland"},{"first_name":"Oana","full_name":"Cojocaru‐Mirédin, Oana","last_name":"Cojocaru‐Mirédin"}],"intvolume":" 34","citation":{"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.","short":"M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).","ieee":"M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi: 10.1002/adma.202203954.","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.","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","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} }","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"},"publication_status":"published","department":[{"_id":"613"}],"date_created":"2022-10-11T08:21:08Z","publisher":"Wiley","year":"2022","publication_identifier":{"issn":["0935-9648","1521-4095"]},"language":[{"iso":"eng"}],"status":"public","_id":"33689","date_updated":"2022-10-11T08:21:29Z"},{"date_updated":"2022-10-11T08:22:03Z","_id":"33690","status":"public","year":"2022","publication_identifier":{"issn":["1932-7447","1932-7455"]},"language":[{"iso":"eng"}],"publisher":"American Chemical Society (ACS)","date_created":"2022-10-11T08:21:47Z","department":[{"_id":"613"}],"publication_status":"published","citation":{"short":"J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.","mla":"Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984.","bibtex":"@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={10.1021/acs.jpcc.2c02984}, number={38}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226} }","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.","apa":"Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., & Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226. https://doi.org/10.1021/acs.jpcc.2c02984","ama":"Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984"},"intvolume":" 126","author":[{"last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa","first_name":"Josefa"},{"first_name":"Manjusha","full_name":"Chugh, Manjusha","last_name":"Chugh","id":"71511"},{"last_name":"Novikov","full_name":"Novikov, Alexander S.","first_name":"Alexander S."},{"full_name":"Mirhosseini, Hossein","first_name":"Hossein","last_name":"Mirhosseini","id":"71051","orcid":"0000-0001-6179-1545"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Szyszka","first_name":"Bernd","full_name":"Szyszka, Bernd"},{"full_name":"Wagner, Markus R.","first_name":"Markus R.","last_name":"Wagner"},{"first_name":"Ruslan","full_name":"Muydinov, Ruslan","last_name":"Muydinov"}],"issue":"38","volume":126,"page":"16215-16226","type":"journal_article","publication":"The Journal of Physical Chemistry C","user_id":"71051","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"doi":"10.1021/acs.jpcc.2c02984","title":"Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?"},{"citation":{"short":"E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).","mla":"Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy, vol. 97, 107191, Elsevier BV, 2022, doi:10.1016/j.nanoen.2022.107191.","bibtex":"@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022, title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid}, volume={97}, DOI={10.1016/j.nanoen.2022.107191}, number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep}, year={2022} }","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.","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"},"keyword":["Electrical and Electronic Engineering","General Materials Science","Renewable Energy","Sustainability and the Environment"],"publication_status":"published","user_id":"71051","department":[{"_id":"613"}],"title":"Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid","author":[{"last_name":"Lepre","first_name":"Enrico","full_name":"Lepre, Enrico"},{"last_name":"Heske","id":"53238","first_name":"Julian Joachim","full_name":"Heske, Julian Joachim"},{"last_name":"Nowakowski","full_name":"Nowakowski, Michal","first_name":"Michal"},{"last_name":"Scoppola","full_name":"Scoppola, Ernesto","first_name":"Ernesto"},{"full_name":"Zizak, Ivo","first_name":"Ivo","last_name":"Zizak"},{"first_name":"Tobias","full_name":"Heil, Tobias","last_name":"Heil"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Antonietti","first_name":"Markus","full_name":"Antonietti, Markus"},{"last_name":"López-Salas","first_name":"Nieves","full_name":"López-Salas, Nieves"},{"first_name":"Josep","full_name":"Albero, Josep","last_name":"Albero"}],"doi":"10.1016/j.nanoen.2022.107191","intvolume":" 97","_id":"33683","volume":97,"article_number":"107191","date_updated":"2022-10-11T08:16:47Z","date_created":"2022-10-11T08:16:30Z","publication":"Nano Energy","publisher":"Elsevier BV","language":[{"iso":"eng"}],"year":"2022","type":"journal_article","publication_identifier":{"issn":["2211-2855"]},"status":"public"},{"title":"Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water","author":[{"last_name":"Balos","full_name":"Balos, Vasileios","first_name":"Vasileios"},{"first_name":"Naveen Kumar","full_name":"Kaliannan, Naveen Kumar","last_name":"Kaliannan"},{"first_name":"Hossam","full_name":"Elgabarty, Hossam","last_name":"Elgabarty"},{"last_name":"Wolf","full_name":"Wolf, Martin","first_name":"Martin"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"first_name":"Mohsen","full_name":"Sajadi, Mohsen","last_name":"Sajadi"}],"doi":"10.5281/ZENODO.6514905","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","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.","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} }","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."},"user_id":"71051","department":[{"_id":"613"}],"date_created":"2022-10-11T08:20:25Z","publisher":"LibreCat University","type":"research_data","year":"2022","status":"public","_id":"33688","date_updated":"2022-10-11T08:20:45Z"},{"user_id":"23547","keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"doi":"10.1016/j.apsusc.2022.154525","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."}],"title":"Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS","article_number":"154525","volume":604,"type":"journal_article","quality_controlled":"1","publication":"Applied Surface Science","department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"302"},{"_id":"304"}],"citation":{"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).","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.","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.","apa":"de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., & Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science, 604, Article 154525. https://doi.org/10.1016/j.apsusc.2022.154525","ama":"de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science. 2022;604. doi:10.1016/j.apsusc.2022.154525"},"publication_status":"published","intvolume":" 604","article_type":"original","author":[{"first_name":"Teresa","full_name":"de los Arcos, Teresa","last_name":"de los Arcos"},{"full_name":"Weinberger, Christian","first_name":"Christian","id":"11848","last_name":"Weinberger"},{"first_name":"Frederik","full_name":"Zysk, Frederik","last_name":"Zysk","id":"14757"},{"first_name":"Varun","full_name":"Raj Damerla, Varun","last_name":"Raj Damerla"},{"first_name":"Sabrina","full_name":"Kollmann, Sabrina","last_name":"Kollmann"},{"last_name":"Vieth","first_name":"Pascal","full_name":"Vieth, Pascal"},{"last_name":"Tiemann","id":"23547","first_name":"Michael","full_name":"Tiemann, Michael","orcid":"0000-0003-1711-2722"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"id":"194","last_name":"Grundmeier","first_name":"Guido","full_name":"Grundmeier, Guido"}],"date_updated":"2023-03-03T11:32:04Z","_id":"33691","year":"2022","publication_identifier":{"issn":["0169-4332"]},"language":[{"iso":"eng"}],"status":"public","date_created":"2022-10-11T08:22:25Z","publisher":"Elsevier BV"},{"main_file_link":[{"url":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245","open_access":"1"}],"keyword":["Mechanical Engineering","Mechanics of Materials"],"user_id":"23547","oa":"1","abstract":[{"text":"In the spatial confinement of cylindrical mesopores with diameters of a few nanometers, water molecules experience restrictions in hydrogen bonding. This leads to a different behavior regarding the molecular orientational freedom (‘structure of water') compared to the bulk liquid state. In addition to the pore size, the behavior is also strongly affected by the strength of the pore wall-to-water interactions, that is, the pore wall polarity. In this work, this is studied both experimentally and theoretically. The surface polarity of mesoporous silica (SiO2) is modified by functionalization with trimethylsilyl moieties, resulting in a change from a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy to investigate pore wall-to-water interactions leading to different structures of water in the mesopore. Furthermore, the water's structure is studied theoretically to gain deeper insight into the interfacial interactions. For this purpose, the structure of water is analyzed by pairing densities, coordination, and angular distributions with a novel adaptation of surface-specific sum-frequency generation calculation for pore environments.","lang":"eng"}],"doi":"10.1002/admi.202200245","title":"The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity","issue":"20","article_number":"2200245","volume":9,"type":"journal_article","publication":"Advanced Materials Interfaces","quality_controlled":"1","department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"304"}],"publication_status":"published","citation":{"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.","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} }","short":"C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).","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","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","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."},"intvolume":" 9","author":[{"first_name":"Christian","full_name":"Weinberger, Christian","id":"11848","last_name":"Weinberger"},{"full_name":"Zysk, Frederik","first_name":"Frederik","id":"14757","last_name":"Zysk"},{"last_name":"Hartmann","first_name":"Marc","full_name":"Hartmann, Marc"},{"full_name":"Kaliannan, Naveen","first_name":"Naveen","last_name":"Kaliannan"},{"full_name":"Keil, Waldemar","first_name":"Waldemar","last_name":"Keil"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"orcid":"0000-0003-1711-2722","first_name":"Michael","full_name":"Tiemann, Michael","id":"23547","last_name":"Tiemann"}],"article_type":"original","date_updated":"2023-03-03T11:33:24Z","_id":"33685","status":"public","language":[{"iso":"eng"}],"year":"2022","publication_identifier":{"issn":["2196-7350","2196-7350"]},"publisher":"Wiley","date_created":"2022-10-11T08:17:57Z"},{"date_created":"2022-09-28T05:25:10Z","publication":"arXiv:2209.12747","language":[{"iso":"eng"}],"type":"preprint","year":"2022","status":"public","_id":"33493","date_updated":"2023-07-28T08:03:41Z","title":"Roadmap on Electronic Structure Codes in the Exascale Era","author":[{"last_name":"Gavini","full_name":"Gavini, Vikram","first_name":"Vikram"},{"full_name":"Baroni, Stefano","first_name":"Stefano","last_name":"Baroni"},{"full_name":"Blum, Volker","first_name":"Volker","last_name":"Blum"},{"last_name":"Bowler","first_name":"David R.","full_name":"Bowler, David R."},{"last_name":"Buccheri","full_name":"Buccheri, Alexander","first_name":"Alexander"},{"last_name":"Chelikowsky","full_name":"Chelikowsky, James R.","first_name":"James R."},{"last_name":"Das","first_name":"Sambit","full_name":"Das, Sambit"},{"full_name":"Dawson, William","first_name":"William","last_name":"Dawson"},{"full_name":"Delugas, Pietro","first_name":"Pietro","last_name":"Delugas"},{"last_name":"Dogan","first_name":"Mehmet","full_name":"Dogan, Mehmet"},{"last_name":"Draxl","first_name":"Claudia","full_name":"Draxl, Claudia"},{"last_name":"Galli","full_name":"Galli, Giulia","first_name":"Giulia"},{"first_name":"Luigi","full_name":"Genovese, Luigi","last_name":"Genovese"},{"last_name":"Giannozzi","first_name":"Paolo","full_name":"Giannozzi, Paolo"},{"last_name":"Giantomassi","first_name":"Matteo","full_name":"Giantomassi, Matteo"},{"first_name":"Xavier","full_name":"Gonze, Xavier","last_name":"Gonze"},{"first_name":"Marco","full_name":"Govoni, Marco","last_name":"Govoni"},{"full_name":"Gulans, Andris","first_name":"Andris","last_name":"Gulans"},{"last_name":"Gygi","first_name":"François","full_name":"Gygi, François"},{"full_name":"Herbert, John M.","first_name":"John M.","last_name":"Herbert"},{"full_name":"Kokott, Sebastian","first_name":"Sebastian","last_name":"Kokott"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Liou","full_name":"Liou, Kai-Hsin","first_name":"Kai-Hsin"},{"last_name":"Miyazaki","first_name":"Tsuyoshi","full_name":"Miyazaki, Tsuyoshi"},{"last_name":"Motamarri","first_name":"Phani","full_name":"Motamarri, Phani"},{"last_name":"Nakata","first_name":"Ayako","full_name":"Nakata, Ayako"},{"full_name":"Pask, John E.","first_name":"John E.","last_name":"Pask"},{"id":"16153","last_name":"Plessl","full_name":"Plessl, Christian","first_name":"Christian","orcid":"0000-0001-5728-9982"},{"full_name":"Ratcliff, Laura E.","first_name":"Laura E.","last_name":"Ratcliff"},{"full_name":"Richard, Ryan M.","first_name":"Ryan M.","last_name":"Richard"},{"last_name":"Rossi","full_name":"Rossi, Mariana","first_name":"Mariana"},{"orcid":"0000-0002-6268-539","full_name":"Schade, Robert","first_name":"Robert","last_name":"Schade","id":"75963"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"last_name":"Suryanarayana","first_name":"Phanish","full_name":"Suryanarayana, Phanish"},{"full_name":"Torrent, Marc","first_name":"Marc","last_name":"Torrent"},{"first_name":"Lionel","full_name":"Truflandier, Lionel","last_name":"Truflandier"},{"last_name":"Windus","full_name":"Windus, Theresa L.","first_name":"Theresa L."},{"full_name":"Xu, Qimen","first_name":"Qimen","last_name":"Xu"},{"first_name":"Victor W. -Z.","full_name":"Yu, Victor W. -Z.","last_name":"Yu"},{"last_name":"Perez","first_name":"Danny","full_name":"Perez, Danny"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"abstract":[{"text":"Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing.","lang":"eng"}],"citation":{"short":"V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).","bibtex":"@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }","mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022.","ieee":"V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022.","chicago":"Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022.","apa":"Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747."},"user_id":"24135","department":[{"_id":"27"},{"_id":"518"}],"external_id":{"arxiv":["2209.12747"]}},{"publication":"arXiv:2205.14741","date_created":"2022-07-22T08:14:08Z","year":"2022","type":"preprint","language":[{"iso":"eng"}],"status":"public","_id":"32404","date_updated":"2023-08-02T14:55:35Z","title":"CP2K on the road to exascale","author":[{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"},{"first_name":"Robert","full_name":"Schade, Robert","id":"75963","last_name":"Schade","orcid":"0000-0002-6268-539"},{"last_name":"Schütt","first_name":"Ole","full_name":"Schütt, Ole"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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."}],"citation":{"apa":"Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741.","ama":"Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022.","ieee":"T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022.","chicago":"Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.","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} }","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)."},"user_id":"75963","main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"external_id":{"arxiv":["2205.14741"]},"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}]},{"year":"2022","language":[{"iso":"eng"}],"status":"public","date_created":"2022-08-29T14:07:01Z","publisher":"American Physical Society","date_updated":"2023-08-02T15:04:22Z","_id":"33226","intvolume":" 4","article_type":"original","author":[{"id":"75963","last_name":"Schade","first_name":"Robert","full_name":"Schade, Robert","orcid":"0000-0002-6268-539"},{"last_name":"Bauer","id":"90082","first_name":"Carsten","full_name":"Bauer, Carsten"},{"first_name":"Konstantin","full_name":"Tamoev, Konstantin","id":"50177","last_name":"Tamoev"},{"id":"90492","last_name":"Mazur","full_name":"Mazur, Lukas","first_name":"Lukas","orcid":" 0000-0001-6304-7082"},{"last_name":"Plessl","id":"16153","first_name":"Christian","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"department":[{"_id":"27"},{"_id":"518"}],"citation":{"chicago":"Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.","ieee":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev. Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.","ama":"Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160","apa":"Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys. Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160","short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.","mla":"Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society, 2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.","bibtex":"@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160}, journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade, Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl, Christian and Kühne, Thomas}, year={2022}, pages={033160} }"},"publication_status":"published","type":"journal_article","quality_controlled":"1","publication":"Phys. Rev. Research","page":"033160","volume":4,"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1103/PhysRevResearch.4.033160","abstract":[{"lang":"eng","text":"A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory (RDMFT) formulation of the electronic structure problem. For that purpose, the density-matrix functional of the full system is decomposed into an indirectly coupled sum of density-matrix functionals for all its subsystems using the adaptive cluster approximation to RDMFT. The approximations involved in the decomposition and the adaptive cluster approximation itself can be systematically converged to the exact result. The solutions for the density-matrix functionals of the effective subsystems involves a constrained minimization over many-particle states that are approximated by parametrized trial states on the quantum computer similarly to the variational quantum eigensolver. The independence of the density-matrix functionals of the effective subsystems introduces a new level of parallelization and allows for the computational treatment of much larger molecules on a quantum computer with a given qubit count. In addition, for the proposed algorithm techniques are presented to reduce the qubit count, the number of quantum programs, as well as its depth. The evaluation of a density-matrix functional as the essential part of our approach is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting transmon qubits."}],"title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","oa":"1","user_id":"75963","main_file_link":[{"open_access":"1","url":"https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160"}]},{"abstract":[{"text":"Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing.","lang":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"author":[{"last_name":"Gavini","full_name":"Gavini, Vikram","first_name":"Vikram"},{"last_name":"Baroni","full_name":"Baroni, Stefano","first_name":"Stefano"},{"last_name":"Blum","full_name":"Blum, Volker","first_name":"Volker"},{"last_name":"Bowler","full_name":"Bowler, David R.","first_name":"David R."},{"last_name":"Buccheri","full_name":"Buccheri, Alexander","first_name":"Alexander"},{"last_name":"Chelikowsky","full_name":"Chelikowsky, James R.","first_name":"James R."},{"full_name":"Das, Sambit","first_name":"Sambit","last_name":"Das"},{"last_name":"Dawson","full_name":"Dawson, William","first_name":"William"},{"first_name":"Pietro","full_name":"Delugas, Pietro","last_name":"Delugas"},{"last_name":"Dogan","first_name":"Mehmet","full_name":"Dogan, Mehmet"},{"full_name":"Draxl, Claudia","first_name":"Claudia","last_name":"Draxl"},{"first_name":"Giulia","full_name":"Galli, Giulia","last_name":"Galli"},{"first_name":"Luigi","full_name":"Genovese, Luigi","last_name":"Genovese"},{"last_name":"Giannozzi","first_name":"Paolo","full_name":"Giannozzi, Paolo"},{"first_name":"Matteo","full_name":"Giantomassi, Matteo","last_name":"Giantomassi"},{"full_name":"Gonze, Xavier","first_name":"Xavier","last_name":"Gonze"},{"last_name":"Govoni","full_name":"Govoni, Marco","first_name":"Marco"},{"last_name":"Gulans","first_name":"Andris","full_name":"Gulans, Andris"},{"last_name":"Gygi","first_name":"François","full_name":"Gygi, François"},{"first_name":"John M.","full_name":"Herbert, John M.","last_name":"Herbert"},{"last_name":"Kokott","full_name":"Kokott, Sebastian","first_name":"Sebastian"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"full_name":"Liou, Kai-Hsin","first_name":"Kai-Hsin","last_name":"Liou"},{"first_name":"Tsuyoshi","full_name":"Miyazaki, Tsuyoshi","last_name":"Miyazaki"},{"last_name":"Motamarri","first_name":"Phani","full_name":"Motamarri, Phani"},{"last_name":"Nakata","full_name":"Nakata, Ayako","first_name":"Ayako"},{"full_name":"Pask, John E.","first_name":"John E.","last_name":"Pask"},{"first_name":"Christian","full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982"},{"first_name":"Laura E.","full_name":"Ratcliff, Laura E.","last_name":"Ratcliff"},{"first_name":"Ryan M.","full_name":"Richard, Ryan M.","last_name":"Richard"},{"last_name":"Rossi","first_name":"Mariana","full_name":"Rossi, Mariana"},{"id":"75963","last_name":"Schade","first_name":"Robert","full_name":"Schade, Robert","orcid":"0000-0002-6268-539"},{"full_name":"Scheffler, Matthias","first_name":"Matthias","last_name":"Scheffler"},{"full_name":"Schütt, Ole","first_name":"Ole","last_name":"Schütt"},{"first_name":"Phanish","full_name":"Suryanarayana, Phanish","last_name":"Suryanarayana"},{"last_name":"Torrent","full_name":"Torrent, Marc","first_name":"Marc"},{"last_name":"Truflandier","first_name":"Lionel","full_name":"Truflandier, Lionel"},{"first_name":"Theresa L.","full_name":"Windus, Theresa L.","last_name":"Windus"},{"last_name":"Xu","first_name":"Qimen","full_name":"Xu, Qimen"},{"last_name":"Yu","first_name":"Victor W. -Z.","full_name":"Yu, Victor W. -Z."},{"full_name":"Perez, Danny","first_name":"Danny","last_name":"Perez"}],"title":"Roadmap on Electronic Structure Codes in the Exascale Era","external_id":{"arxiv":["2209.12747"]},"department":[{"_id":"27"}],"user_id":"75963","citation":{"mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022.","bibtex":"@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }","short":"V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).","apa":"Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022.","chicago":"Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022.","ieee":"V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022."},"status":"public","type":"preprint","year":"2022","language":[{"iso":"eng"}],"publication":"arXiv:2209.12747","date_created":"2023-08-02T14:59:18Z","date_updated":"2023-08-02T15:00:47Z","_id":"46275"},{"type":"journal_article","quality_controlled":"1","publication":"Parallel Computing","article_number":"102920","volume":111,"doi":"10.1016/j.parco.2022.102920","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms","main_file_link":[{"url":"https://www.sciencedirect.com/science/article/pii/S0167819122000242","open_access":"1"}],"keyword":["Artificial Intelligence","Computer Graphics and Computer-Aided Design","Computer Networks and Communications","Hardware and Architecture","Theoretical Computer Science","Software"],"oa":"1","user_id":"75963","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0167-8191"]},"year":"2022","publisher":"Elsevier BV","date_created":"2022-10-11T08:17:02Z","date_updated":"2023-08-02T15:03:55Z","_id":"33684","intvolume":" 111","author":[{"orcid":"0000-0002-6268-539","last_name":"Schade","id":"75963","full_name":"Schade, Robert","first_name":"Robert"},{"last_name":"Kenter","id":"3145","first_name":"Tobias","full_name":"Kenter, Tobias"},{"id":"60250","last_name":"Elgabarty","full_name":"Elgabarty, Hossam","first_name":"Hossam","orcid":"0000-0002-4945-1481"},{"orcid":"0000-0002-5708-7632","first_name":"Michael","full_name":"Lass, Michael","id":"24135","last_name":"Lass"},{"full_name":"Schütt, Ole","first_name":"Ole","last_name":"Schütt"},{"last_name":"Lazzaro","full_name":"Lazzaro, Alfio","first_name":"Alfio"},{"first_name":"Hans","full_name":"Pabst, Hans","last_name":"Pabst"},{"last_name":"Mohr","first_name":"Stephan","full_name":"Mohr, Stephan"},{"last_name":"Hutter","first_name":"Jürg","full_name":"Hutter, Jürg"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"id":"16153","last_name":"Plessl","full_name":"Plessl, Christian","first_name":"Christian","orcid":"0000-0001-5728-9982"}],"department":[{"_id":"613"},{"_id":"27"},{"_id":"518"}],"publication_status":"published","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","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.","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} }","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)."}},{"article_number":"2206405","issue":"40","volume":34,"type":"journal_article","publication":"Advanced Materials","quality_controlled":"1","keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"user_id":"466","doi":"10.1002/adma.202206405","title":"“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor","date_updated":"2025-10-15T15:08:17Z","_id":"33687","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0935-9648","1521-4095"]},"year":"2022","status":"public","date_created":"2022-10-11T08:19:29Z","publisher":"Wiley","department":[{"_id":"613"},{"_id":"315"}],"citation":{"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","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","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} }","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.","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.","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).","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."},"publication_status":"published","intvolume":" 34","author":[{"last_name":"Odziomek","full_name":"Odziomek, Mateusz","first_name":"Mateusz"},{"first_name":"Paolo","full_name":"Giusto, Paolo","last_name":"Giusto"},{"first_name":"Janina","full_name":"Kossmann, Janina","last_name":"Kossmann"},{"last_name":"Tarakina","first_name":"Nadezda V.","full_name":"Tarakina, Nadezda V."},{"id":"53238","last_name":"Heske","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"first_name":"Salvador M.","full_name":"Rivadeneira, Salvador M.","last_name":"Rivadeneira"},{"last_name":"Keil","full_name":"Keil, Waldemar","first_name":"Waldemar"},{"last_name":"Schmidt","id":"466","first_name":"Claudia","full_name":"Schmidt, Claudia","orcid":"0000-0003-3179-9997"},{"last_name":"Mazzanti","first_name":"Stefano","full_name":"Mazzanti, Stefano"},{"first_name":"Oleksandr","full_name":"Savateev, Oleksandr","last_name":"Savateev"},{"full_name":"Perdigón‐Toro, Lorena","first_name":"Lorena","last_name":"Perdigón‐Toro"},{"last_name":"Neher","full_name":"Neher, Dieter","first_name":"Dieter"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"last_name":"López‐Salas","full_name":"López‐Salas, Nieves","first_name":"Nieves"}]},{"_id":"21207","date_updated":"2022-01-06T06:54:49Z","date_created":"2021-02-11T15:00:58Z","year":"2021","publication_identifier":{"issn":["0008-6223"]},"language":[{"iso":"eng"}],"status":"public","citation":{"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.","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.","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.","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"},"department":[{"_id":"613"}],"author":[{"first_name":"Janina","full_name":"Kossmann, Janina","last_name":"Kossmann"},{"last_name":"Piankova","full_name":"Piankova, Diana","first_name":"Diana"},{"full_name":"V. Tarakina, Nadezda","first_name":"Nadezda","last_name":"V. Tarakina"},{"id":"53238","last_name":"Heske","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Johannes","full_name":"Schmidt, Johannes","last_name":"Schmidt"},{"last_name":"Antonietti","first_name":"Markus","full_name":"Antonietti, Markus"},{"first_name":"Nieves","full_name":"López-Salas, Nieves","last_name":"López-Salas"}],"intvolume":" 172","page":"497-505","volume":172,"publication":"Carbon","type":"journal_article","user_id":"71692","keyword":["CN","Cryptopores","Carbon dioxide capture"],"title":"Guanine condensates as covalent materials and the concept of cryptopores","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"abstract":[{"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.","lang":"eng"}],"doi":"https://doi.org/10.1016/j.carbon.2020.10.047"}]