[{"abstract":[{"text":"Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional neglect of diatomic differential overlap-type methods, e.g., AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods, e.g., DFTB2 and GFN-xTB (Geometry-Frequency-Noncovalent eXtended Tight-Binding). Besides the original parameter sets, some specifically reparameterized SQC methods (denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting various smaller water systems ranging from molecular clusters to bulk are considered as well. The quality of these different SQC methods for describing liquid water properties under ambient conditions is assessed by comparison with well-established experimental data and also with BLYP-D3 density functional theory-based ab initio MD simulations. Our analyses reveal that static and dynamic properties of bulk water are poorly described by all considered SQC methods with the original parameters, regardless of the underlying theoretical models, with most of the methods suffering from too weak hydrogen bonds and hence predicting a far too fluid water with highly distorted hydrogen bond kinetics. Meanwhile, the reparameterized force-matched PM6-fm method is shown to be able to quantitatively reproduce the static and dynamic features of liquid water and thus can be used as a computationally efficient alternative to electronic structure-based MD simulations for liquid water that requires extended length and time scales. DFTB2-iBi predicts a slightly overstructured water with reduced fluidity, whereas AM1-W gives an amorphous ice-like structure for water under ambient conditions.","lang":"eng"}],"publication":"The Journal of Chemical Physics","issue":"3","type":"journal_article","date_created":"2026-07-21T15:34:09Z","date_updated":"2026-07-21T15:43:42Z","publication_status":"published","intvolume":" 165","year":"2026","title":"Benchmarking semiempirical quantum chemical methods on liquid water","publication_identifier":{"issn":["0021-9606","1089-7690"]},"author":[{"full_name":"Wu, Xin","first_name":"Xin","last_name":"Wu","id":"77439"},{"full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","first_name":"Hossam","last_name":"Elgabarty","id":"60250"},{"full_name":"Alizadeh, Vahideh","first_name":"Vahideh","last_name":"Alizadeh"},{"last_name":"Henao","first_name":"Andrés","full_name":"Henao, Andrés"},{"last_name":"Zysk","first_name":"Frederik","full_name":"Zysk, Frederik"},{"id":"16153","first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","full_name":"Plessl, Christian"},{"full_name":"Ehlert, Sebastian","last_name":"Ehlert","first_name":"Sebastian"},{"full_name":"Hutter, Jürg","last_name":"Hutter","first_name":"Jürg"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"doi":"10.1063/5.0343753","main_file_link":[{"open_access":"1"}],"article_number":"034124","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ama":"Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semiempirical quantum chemical methods on liquid water. The Journal of Chemical Physics. 2026;165(3). doi:10.1063/5.0343753","bibtex":"@article{Wu_Elgabarty_Alizadeh_Henao_Zysk_Plessl_Ehlert_Hutter_Kühne_2026, title={Benchmarking semiempirical quantum chemical methods on liquid water}, volume={165}, DOI={10.1063/5.0343753}, number={3034124}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wu, Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao, Andrés and Zysk, Frederik and Plessl, Christian and Ehlert, Sebastian and Hutter, Jürg and Kühne, Thomas D.}, year={2026} }","mla":"Wu, Xin, et al. “Benchmarking Semiempirical Quantum Chemical Methods on Liquid Water.” The Journal of Chemical Physics, vol. 165, no. 3, 034124, AIP Publishing, 2026, doi:10.1063/5.0343753.","chicago":"Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andrés Henao, Frederik Zysk, Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D. Kühne. “Benchmarking Semiempirical Quantum Chemical Methods on Liquid Water.” The Journal of Chemical Physics 165, no. 3 (2026). https://doi.org/10.1063/5.0343753.","short":"X. Wu, H. Elgabarty, V. Alizadeh, A. Henao, F. Zysk, C. Plessl, S. Ehlert, J. Hutter, T.D. Kühne, The Journal of Chemical Physics 165 (2026).","apa":"Wu, X., Elgabarty, H., Alizadeh, V., Henao, A., Zysk, F., Plessl, C., Ehlert, S., Hutter, J., & Kühne, T. D. (2026). Benchmarking semiempirical quantum chemical methods on liquid water. The Journal of Chemical Physics, 165(3), Article 034124. https://doi.org/10.1063/5.0343753","ieee":"X. Wu et al., “Benchmarking semiempirical quantum chemical methods on liquid water,” The Journal of Chemical Physics, vol. 165, no. 3, Art. no. 034124, 2026, doi: 10.1063/5.0343753."},"oa":"1","status":"public","user_id":"77439","volume":165,"_id":"66553","publisher":"AIP Publishing"},{"volume":11,"user_id":"11848","_id":"66036","publisher":"American Chemical Society (ACS)","status":"public","project":[{"_id":"1130","name":"Exploration of optoelectronic properties of metal oxides used in gas sensors and solar cells"}],"citation":{"short":"S. Voth, Z. Zhao, D. Baier, A. Glass, H. Elgabarty, O.J. Sandberg, G. Grundmeier, M. Tiemann, J.-H. Smått, N. Anttu, T. de los Arcos, C. Weinberger, ACS Sensors 11 (2026).","chicago":"Voth, Sven, Zhenyu Zhao, Dominik Baier, Alexandra Glass, Hossam Elgabarty, Oskar J. Sandberg, Guido Grundmeier, et al. “Role of Irradiance in Light-Activated In2O3Gas Sensors: Why More Light Is Not Always Better.” ACS Sensors 11, no. 7 (2026). https://doi.org/10.1021/acssensors.6c01100.","ieee":"S. Voth et al., “Role of Irradiance in Light-Activated In2O3Gas Sensors: Why More Light Is Not Always Better,” ACS Sensors, vol. 11, no. 7, Art. no. acssensors.6c01100, 2026, doi: 10.1021/acssensors.6c01100.","apa":"Voth, S., Zhao, Z., Baier, D., Glass, A., Elgabarty, H., Sandberg, O. J., Grundmeier, G., Tiemann, M., Smått, J.-H., Anttu, N., de los Arcos, T., & Weinberger, C. (2026). Role of Irradiance in Light-Activated In2O3Gas Sensors: Why More Light Is Not Always Better. ACS Sensors, 11(7), Article acssensors.6c01100. https://doi.org/10.1021/acssensors.6c01100","bibtex":"@article{Voth_Zhao_Baier_Glass_Elgabarty_Sandberg_Grundmeier_Tiemann_Smått_Anttu_et al._2026, title={Role of Irradiance in Light-Activated In2O3Gas Sensors: Why More Light Is Not Always Better}, volume={11}, DOI={10.1021/acssensors.6c01100}, number={7acssensors.6c01100}, journal={ACS Sensors}, publisher={American Chemical Society (ACS)}, author={Voth, Sven and Zhao, Zhenyu and Baier, Dominik and Glass, Alexandra and Elgabarty, Hossam and Sandberg, Oskar J. and Grundmeier, Guido and Tiemann, Michael and Smått, Jan-Henrik and Anttu, Nicklas and et al.}, year={2026} }","ama":"Voth S, Zhao Z, Baier D, et al. Role of Irradiance in Light-Activated In2O3Gas Sensors: Why More Light Is Not Always Better. ACS Sensors. 2026;11(7). doi:10.1021/acssensors.6c01100","mla":"Voth, Sven, et al. “Role of Irradiance in Light-Activated In2O3Gas Sensors: Why More Light Is Not Always Better.” ACS Sensors, vol. 11, no. 7, acssensors.6c01100, American Chemical Society (ACS), 2026, doi:10.1021/acssensors.6c01100."},"doi":"10.1021/acssensors.6c01100","language":[{"iso":"eng"}],"article_number":"acssensors.6c01100","intvolume":" 11","article_type":"original","date_updated":"2026-07-27T12:18:15Z","publication_status":"published","publication_identifier":{"issn":["2379-3694","2379-3694"]},"author":[{"last_name":"Voth","first_name":"Sven","full_name":"Voth, Sven"},{"last_name":"Zhao","first_name":"Zhenyu","full_name":"Zhao, Zhenyu"},{"first_name":"Dominik","last_name":"Baier","full_name":"Baier, Dominik"},{"full_name":"Glass, Alexandra","first_name":"Alexandra","last_name":"Glass"},{"id":"60250","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","first_name":"Hossam","orcid":"0000-0002-4945-1481"},{"last_name":"Sandberg","first_name":"Oskar J.","full_name":"Sandberg, Oskar J."},{"full_name":"Grundmeier, Guido","last_name":"Grundmeier","first_name":"Guido","id":"194"},{"id":"23547","last_name":"Tiemann","first_name":"Michael","orcid":"0000-0003-1711-2722","full_name":"Tiemann, Michael"},{"full_name":"Smått, Jan-Henrik","first_name":"Jan-Henrik","last_name":"Smått"},{"full_name":"Anttu, Nicklas","last_name":"Anttu","first_name":"Nicklas"},{"last_name":"de los Arcos","first_name":"Teresa","full_name":"de los Arcos, Teresa"},{"id":"11848","last_name":"Weinberger","first_name":"Christian","full_name":"Weinberger, Christian"}],"title":"Role of Irradiance in Light-Activated In2O3Gas Sensors: Why More Light Is Not Always Better","year":"2026","keyword":["resistive gas sensing","indium oxide","photoactivation","irradiance","photoconductivity","charge carrier dynamics","oxygen vacancies"],"type":"journal_article","date_created":"2026-06-24T10:36:11Z","abstract":[{"lang":"eng","text":"Light-assisted metal oxide-based chemiresistive gas sensors are widely explored for operation at relatively low temperatures, yet the investigation of the role of irradiance, as opposed to wavelength, remains underrepresented. Here, we systematically quantify the irradiance-dependent behavior of ordered mesoporous In2O3 under visible light illumination. Photoconductivity measurements reveal two distinct irradiance regimes consistent with trap-limited transport at low power and recombination- or saturation-limited transport at high power. Gas sensing experiments towards CO and H2 show a pronounced non-monotonic response, reaching maximum responses of 0.74 for 135 ppm CO at 67 mW cm−2 and 0.64 for 90 ppm H2 at 11 mW cm−2, followed by strong suppression at higher irradiance. Illumination also accelerated the response kinetics. At 60 ppm, t90 decreases from 96 to 12 s for CO and 141 to 27 s for H2, corresponding to an 8- and 5-fold faster response time, respectively. Near-ambient pressure-XPS under controlled atmosphere and density functional theory calculations indicate defect-mediated excitation. Oxygen vacancy states and illumination-induced modification of surface oxygen species govern this behavior. The results establish irradiance as a critical mechanistic parameter that determines whether In2O3 operates in a surface-controlled or bulk photoconductive regime. These findings highlight the need to explicitly optimize and report irradiance in illuminated gas sensor studies, and not only the power consumption of the light source."}],"issue":"7","publication":"ACS Sensors"},{"user_id":"77439","main_file_link":[{"url":"https://arxiv.org/abs/2503.11867"}],"language":[{"iso":"eng"}],"_id":"64071","date_updated":"2026-02-09T09:17:07Z","year":"2025","status":"public","title":"Benchmarking semi-empirical quantum chemical methods on liquid water","author":[{"id":"77439","last_name":"Wu","first_name":"Xin","full_name":"Wu, Xin"},{"id":"60250","first_name":"Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","full_name":"Elgabarty, Hossam"},{"full_name":"Alizadeh, Vahideh","first_name":"Vahideh","last_name":"Alizadeh"},{"first_name":"Andres","last_name":"Henao Aristizabal","full_name":"Henao Aristizabal, Andres","id":"67235"},{"id":"14757","last_name":"Zysk","first_name":"Frederik","full_name":"Zysk, Frederik"},{"id":"16153","full_name":"Plessl, Christian","first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"},{"full_name":"Ehlert, Sebastian","last_name":"Ehlert","first_name":"Sebastian"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"id":"49079","first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."}],"type":"preprint","department":[{"_id":"27"},{"_id":"2"}],"date_created":"2026-02-09T09:03:41Z","abstract":[{"text":"Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional NDDO-type (neglect of diatomic differential overlap) methods, e.g. AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods, e.g. DFTB2 and GFN-xTB. Besides the original parameter sets, some specifically reparametrized SQC methods (denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting various smaller water systems ranging from molecular clusters to bulk are considered as well. The quality of these different SQC methods for describing liquid water properties at ambient conditions are assessed by comparison to well-established experimental data and also to BLYP-D3 density functional theory-based ab initio MD simulations. Our analyses reveal that static and dynamics properties of bulk water are poorly described by all considered SQC methods with the original parameters, regardless of the underlying theoretical models, with most of the methods suffering from too weak hydrogen bonds and hence predicting a far too fluid water with highly distorted hydrogen bond kinetics. On the other hand, the reparametrized force-matchcd PM6-fm method is shown to be able to quantitatively reproduce the static and dynamic features of liquid water, and thus can be used as a computationally efficient alternative to electronic structure-based MD simulations for liquid water that requires extended length and time scales. DFTB2-iBi predicts a slightly overstructured water with reduced fluidity, whereas AM1-W gives an amorphous ice-like structure for water at ambient conditions.","lang":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"X. Wu et al., “Benchmarking semi-empirical quantum chemical methods on liquid water.” 2025.","apa":"Wu, X., Elgabarty, H., Alizadeh, V., Henao Aristizabal, A., Zysk, F., Plessl, C., Ehlert, S., Hutter, J., & Kühne, T. D. (2025). Benchmarking semi-empirical quantum chemical methods on liquid water.","mla":"Wu, Xin, et al. Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water. 2025.","bibtex":"@article{Wu_Elgabarty_Alizadeh_Henao Aristizabal_Zysk_Plessl_Ehlert_Hutter_Kühne_2025, title={Benchmarking semi-empirical quantum chemical methods on liquid water}, author={Wu, Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao Aristizabal, Andres and Zysk, Frederik and Plessl, Christian and Ehlert, Sebastian and Hutter, Jürg and Kühne, Thomas D.}, year={2025} }","chicago":"Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andres Henao Aristizabal, Frederik Zysk, Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D. Kühne. “Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water,” 2025.","ama":"Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semi-empirical quantum chemical methods on liquid water. Published online 2025.","short":"X. Wu, H. Elgabarty, V. Alizadeh, A. Henao Aristizabal, F. Zysk, C. Plessl, S. Ehlert, J. Hutter, T.D. Kühne, (2025)."}},{"date_created":"2024-09-06T07:07:17Z","type":"journal_article","department":[{"_id":"35"},{"_id":"2"},{"_id":"307"}],"issue":"35","publication":"Advanced Materials Interfaces","abstract":[{"text":"CPO‐27 is a metal‐organic framework (MOF) with coordinatively unsaturated metal centers (open metal sites). It is therefore an ideal host material for small guest molecules, including water. This opens up numerous possible applications, such as proton conduction, humidity sensing, water harvesting, or adsorption‐driven heat pumps. For all of these applications, profound knowledge of the adsorption and desorption of water in the micropores is mandatory. The hydration and water structure in CPO‐27‐M (M = Zn or Cu) is investigated using water vapor sorption, Fourier transform infrared (FTIR) spectroscopy, density functional theory (DFT) calculations, and molecular dynamics simulation. In the pores of CPO‐27‐Zn, water binds as a ligand to the Zn center. Additional water molecules are stepwise incorporated at defined positions, forming a network of H‐bonds with the framework and with each other. In CPO‐27‐Cu, hydration proceeds by an entirely different mechanism. Here, water does not coordinate to the metal center, but only forms H‐bonds with the framework; pore filling occurs mostly in a single step, with the open metal site remaining unoccupied. Water in the pores forms clusters with extensive intra‐cluster H‐bonding.","lang":"eng"}],"main_file_link":[{"open_access":"1"}],"language":[{"iso":"eng"}],"doi":"10.1002/admi.202400476","year":"2024","title":"Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn)","publication_identifier":{"issn":["2196-7350","2196-7350"]},"author":[{"full_name":"Kloß, Marvin","last_name":"Kloß","first_name":"Marvin"},{"full_name":"Beerbaum, Michael","last_name":"Beerbaum","first_name":"Michael"},{"last_name":"Baier","first_name":"Dominik","full_name":"Baier, Dominik"},{"id":"11848","full_name":"Weinberger, Christian","first_name":"Christian","last_name":"Weinberger"},{"full_name":"Zysk, Frederik","first_name":"Frederik","last_name":"Zysk","id":"14757"},{"full_name":"Elgabarty, Hossam","first_name":"Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","id":"60250"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."},{"last_name":"Tiemann","first_name":"Michael","orcid":"0000-0003-1711-2722","full_name":"Tiemann, Michael","id":"23547"}],"publication_status":"published","date_updated":"2025-01-10T14:23:51Z","intvolume":" 11","oa":"1","citation":{"bibtex":"@article{Kloß_Beerbaum_Baier_Weinberger_Zysk_Elgabarty_Kühne_Tiemann_2024, title={Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn)}, volume={11}, DOI={10.1002/admi.202400476}, number={35}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Kloß, Marvin and Beerbaum, Michael and Baier, Dominik and Weinberger, Christian and Zysk, Frederik and Elgabarty, Hossam and Kühne, Thomas D. and Tiemann, Michael}, year={2024}, pages={2400476} }","ama":"Kloß M, Beerbaum M, Baier D, et al. Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn). Advanced Materials Interfaces. 2024;11(35):2400476. doi:10.1002/admi.202400476","mla":"Kloß, Marvin, et al. “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn).” Advanced Materials Interfaces, vol. 11, no. 35, Wiley, 2024, p. 2400476, doi:10.1002/admi.202400476.","short":"M. Kloß, M. Beerbaum, D. Baier, C. Weinberger, F. Zysk, H. Elgabarty, T.D. Kühne, M. Tiemann, Advanced Materials Interfaces 11 (2024) 2400476.","chicago":"Kloß, Marvin, Michael Beerbaum, Dominik Baier, Christian Weinberger, Frederik Zysk, Hossam Elgabarty, Thomas D. Kühne, and Michael Tiemann. “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn).” Advanced Materials Interfaces 11, no. 35 (2024): 2400476. https://doi.org/10.1002/admi.202400476.","ieee":"M. Kloß et al., “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn),” Advanced Materials Interfaces, vol. 11, no. 35, p. 2400476, 2024, doi: 10.1002/admi.202400476.","apa":"Kloß, M., Beerbaum, M., Baier, D., Weinberger, C., Zysk, F., Elgabarty, H., Kühne, T. D., & Tiemann, M. (2024). Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn). Advanced Materials Interfaces, 11(35), 2400476. https://doi.org/10.1002/admi.202400476"},"quality_controlled":"1","page":"2400476","publisher":"Wiley","_id":"56080","user_id":"23547","volume":11,"status":"public"},{"publisher":"American Chemical Society (ACS)","_id":"56075","language":[{"iso":"eng"}],"doi":"10.1021/acs.inorgchem.4c02576","user_id":"48467","author":[{"id":"40342","last_name":"Steube","orcid":"0000-0003-3178-4429","first_name":"Jakob","full_name":"Steube, Jakob"},{"id":"44418","last_name":"Fritsch","first_name":"Lorena","full_name":"Fritsch, Lorena"},{"first_name":"Ayla","last_name":"Kruse","full_name":"Kruse, Ayla"},{"full_name":"Bokareva, Olga S.","last_name":"Bokareva","first_name":"Olga S."},{"last_name":"Demeshko","first_name":"Serhiy","full_name":"Demeshko, Serhiy"},{"full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","first_name":"Hossam","last_name":"Elgabarty","id":"60250"},{"id":"48467","full_name":"Schoch, Roland","orcid":"0000-0003-2061-7289","first_name":"Roland","last_name":"Schoch"},{"full_name":"Alaraby, Mohammad","last_name":"Alaraby","first_name":"Mohammad"},{"first_name":"Hans","last_name":"Egold","full_name":"Egold, Hans","id":"101"},{"id":"86707","first_name":"Bastian Johannes","last_name":"Bracht","full_name":"Bracht, Bastian Johannes"},{"full_name":"Schmitz, Lennart","last_name":"Schmitz","first_name":"Lennart","id":"53140"},{"first_name":"Stephan","last_name":"Hohloch","full_name":"Hohloch, Stephan"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."},{"full_name":"Meyer, Franc","first_name":"Franc","last_name":"Meyer"},{"full_name":"Kühn, Oliver","last_name":"Kühn","first_name":"Oliver"},{"first_name":"Stefan","last_name":"Lochbrunner","full_name":"Lochbrunner, Stefan"},{"id":"47241","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias","last_name":"Bauer"}],"publication_identifier":{"issn":["0020-1669","1520-510X"]},"title":"Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States","year":"2024","status":"public","date_updated":"2025-08-15T12:17:35Z","publication_status":"published","date_created":"2024-09-05T11:34:20Z","department":[{"_id":"306"}],"keyword":["Photo"],"type":"journal_article","citation":{"mla":"Steube, Jakob, et al. “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States.” Inorganic Chemistry, American Chemical Society (ACS), 2024, doi:10.1021/acs.inorgchem.4c02576.","ama":"Steube J, Fritsch L, Kruse A, et al. Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States. Inorganic Chemistry. Published online 2024. doi:10.1021/acs.inorgchem.4c02576","bibtex":"@article{Steube_Fritsch_Kruse_Bokareva_Demeshko_Elgabarty_Schoch_Alaraby_Egold_Bracht_et al._2024, title={Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States}, DOI={10.1021/acs.inorgchem.4c02576}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Steube, Jakob and Fritsch, Lorena and Kruse, Ayla and Bokareva, Olga S. and Demeshko, Serhiy and Elgabarty, Hossam and Schoch, Roland and Alaraby, Mohammad and Egold, Hans and Bracht, Bastian Johannes and et al.}, year={2024} }","apa":"Steube, J., Fritsch, L., Kruse, A., Bokareva, O. S., Demeshko, S., Elgabarty, H., Schoch, R., Alaraby, M., Egold, H., Bracht, B. J., Schmitz, L., Hohloch, S., Kühne, T. D., Meyer, F., Kühn, O., Lochbrunner, S., & Bauer, M. (2024). Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States. Inorganic Chemistry. https://doi.org/10.1021/acs.inorgchem.4c02576","ieee":"J. Steube et al., “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States,” Inorganic Chemistry, 2024, doi: 10.1021/acs.inorgchem.4c02576.","short":"J. Steube, L. Fritsch, A. Kruse, O.S. Bokareva, S. Demeshko, H. Elgabarty, R. Schoch, M. Alaraby, H. Egold, B.J. Bracht, L. Schmitz, S. Hohloch, T.D. Kühne, F. Meyer, O. Kühn, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2024).","chicago":"Steube, Jakob, Lorena Fritsch, Ayla Kruse, Olga S. Bokareva, Serhiy Demeshko, Hossam Elgabarty, Roland Schoch, et al. “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States.” Inorganic Chemistry, 2024. https://doi.org/10.1021/acs.inorgchem.4c02576."},"publication":"Inorganic Chemistry","abstract":[{"lang":"eng","text":"An isostructural series of FeII, FeIII, and Fe(IV)complexes [Fe(ImP)2]0/+/2+ utilizing the ImP 1,1′-(1,3-phenylene)-bis(3-methyl-1-imidazol-2-ylidene) ligand, combining N-heterocy-clic carbenes and cyclometalating functions, is presented. The strong donor motif stabilizes the high-valent Fe(IV) oxidation state yet keeps the FeII oxidation state accessible from the parent Fe(III)compound. Chemical oxidation of [Fe(ImP)2]+ yields stable [FeIV(ImP)2]2+. In contrast, [FeII(ImP)2]0, obtained by reduction,is highly sensitive toward oxygen. Exhaustive ground state characterization by single-crystal X-ray diffraction, 1H NMR,Mössbauer spectroscopy, temperature-dependent magnetic measurements, a combination of X-ray absorption near edge structureand valence-to-core, as well as core-to-core X-ray emission spectroscopy, complemented by detailed density functional theory (DFT) analysis, reveals that the three complexes[Fe(ImP)2]0/+/2+ can be unequivocally attributed to low-spin d6, d5, and d4 complexes. The excited state landscape of the Fe(II) and Fe(IV) complexes is characterized by short-lived 3MLCT and 3LMCT states, with lifetimes of 5.1 and 1.4 ps, respectively. In the FeII-compound, an energetically low-lying MC state leads to fast deactivation of the MLCT state. The distorted square-pyramidal state, where one carbene is dissociated, can not only relax into the ground state, but also into a singlet dissociated state. Its formation was investigated with time-dependent optical spectroscopy, while insights into its structure were gained by NMR spectroscopy."}]},{"citation":{"mla":"Nowakowski, Michał, et al. “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Advanced Science, Wiley, 2024, doi:10.1002/advs.202404348.","ama":"Nowakowski M, Huber‐Gedert M, Elgabarty H, et al. Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad. Advanced Science. Published online 2024. doi:10.1002/advs.202404348","bibtex":"@article{Nowakowski_Huber‐Gedert_Elgabarty_Kalinko_Kubicki_Kertmen_Lindner_Khakhulin_Lima_Choi_et al._2024, title={Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad}, DOI={10.1002/advs.202404348}, journal={Advanced Science}, publisher={Wiley}, author={Nowakowski, Michał and Huber‐Gedert, Marina and Elgabarty, Hossam and Kalinko, Aleksandr and Kubicki, Jacek and Kertmen, Ahmet and Lindner, Natalia and Khakhulin, Dmitry and Lima, Frederico A. and Choi, Tae‐Kyu and et al.}, year={2024} }","apa":"Nowakowski, M., Huber‐Gedert, M., Elgabarty, H., Kalinko, A., Kubicki, J., Kertmen, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T., Biednov, M., Schmitz, L., Piergies, N., Zalden, P., Kubicek, K., Rodriguez‐Fernandez, A., Salem, M. A., Canton, S. E., Bressler, C., … Bauer, M. (2024). Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad. Advanced Science. https://doi.org/10.1002/advs.202404348","ieee":"M. Nowakowski et al., “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad,” Advanced Science, 2024, doi: 10.1002/advs.202404348.","short":"M. Nowakowski, M. Huber‐Gedert, H. Elgabarty, A. Kalinko, J. Kubicki, A. Kertmen, N. Lindner, D. Khakhulin, F.A. Lima, T. Choi, M. Biednov, L. Schmitz, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez‐Fernandez, M.A. Salem, S.E. Canton, C. Bressler, T.D. Kühne, W. Gawelda, M. Bauer, Advanced Science (2024).","chicago":"Nowakowski, Michał, Marina Huber‐Gedert, Hossam Elgabarty, Aleksandr Kalinko, Jacek Kubicki, Ahmet Kertmen, Natalia Lindner, et al. “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Advanced Science, 2024. https://doi.org/10.1002/advs.202404348."},"publication":"Advanced Science","abstract":[{"lang":"eng","text":"Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light‐induced proton reduction systems. Developing competitive base metal dyads is mandatory for a more sustainable future. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. A Fe─Co dyad that exhibits photocatalytic H2 production activity is studied using femtosecond X‐ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time‐dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the Fe(II) photosensitizer to the cobaloxime catalyst. This novel approach enables the simultaneous measurement of the transient X‐ray emission at the iron and cobalt K‐edges in a two‐color experiment. With this methodology, the excited state dynamics are correlated to the electron transfer processes, and evidence of the Fe→Co electron transfer as an initial step of proton reduction activity is unraveled."}],"date_created":"2024-09-05T11:31:30Z","department":[{"_id":"306"}],"type":"journal_article","keyword":["Photo","Xray"],"author":[{"full_name":"Nowakowski, Michał","orcid":"0000-0002-3734-7011","last_name":"Nowakowski","first_name":"Michał","id":"78878"},{"full_name":"Huber‐Gedert, Marina","first_name":"Marina","last_name":"Huber‐Gedert"},{"first_name":"Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","full_name":"Elgabarty, Hossam","id":"60250"},{"first_name":"Aleksandr","last_name":"Kalinko","full_name":"Kalinko, Aleksandr"},{"full_name":"Kubicki, Jacek","last_name":"Kubicki","first_name":"Jacek"},{"first_name":"Ahmet","last_name":"Kertmen","full_name":"Kertmen, Ahmet"},{"full_name":"Lindner, Natalia","last_name":"Lindner","first_name":"Natalia"},{"first_name":"Dmitry","last_name":"Khakhulin","full_name":"Khakhulin, Dmitry"},{"first_name":"Frederico A.","last_name":"Lima","full_name":"Lima, Frederico A."},{"full_name":"Choi, Tae‐Kyu","last_name":"Choi","first_name":"Tae‐Kyu"},{"full_name":"Biednov, Mykola","first_name":"Mykola","last_name":"Biednov"},{"id":"53140","full_name":"Schmitz, Lennart","first_name":"Lennart","last_name":"Schmitz"},{"first_name":"Natalia","last_name":"Piergies","full_name":"Piergies, Natalia"},{"last_name":"Zalden","first_name":"Peter","full_name":"Zalden, Peter"},{"full_name":"Kubicek, Katerina","first_name":"Katerina","last_name":"Kubicek"},{"first_name":"Angel","last_name":"Rodriguez‐Fernandez","full_name":"Rodriguez‐Fernandez, Angel"},{"first_name":"Mohammad Alaraby","last_name":"Salem","full_name":"Salem, Mohammad Alaraby"},{"first_name":"Sophie E.","last_name":"Canton","full_name":"Canton, Sophie E."},{"last_name":"Bressler","first_name":"Christian","full_name":"Bressler, Christian"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."},{"full_name":"Gawelda, Wojciech","first_name":"Wojciech","last_name":"Gawelda"},{"last_name":"Bauer","orcid":"0000-0002-9294-6076","first_name":"Matthias","full_name":"Bauer, Matthias","id":"47241"}],"publication_identifier":{"issn":["2198-3844","2198-3844"]},"status":"public","title":"Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad","year":"2024","publication_status":"published","date_updated":"2025-08-15T12:49:56Z","language":[{"iso":"eng"}],"_id":"56074","publisher":"Wiley","user_id":"48467","doi":"10.1002/advs.202404348"},{"doi":"10.1177/10943420231177631","language":[{"iso":"eng"}],"main_file_link":[{"url":"https://journals.sagepub.com/doi/10.1177/10943420231177631","open_access":"1"}],"article_number":"109434202311776","article_type":"original","date_updated":"2023-08-02T15:04:53Z","publication_status":"published","author":[{"full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert","id":"75963"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"},{"full_name":"Elgabarty, Hossam","first_name":"Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","id":"60250"},{"id":"24135","first_name":"Michael","last_name":"Lass","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"id":"16153","first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian"}],"publication_identifier":{"issn":["1094-3420","1741-2846"]},"title":"Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics","year":"2023","department":[{"_id":"27"},{"_id":"518"}],"type":"journal_article","keyword":["Hardware and Architecture","Theoretical Computer Science","Software"],"date_created":"2023-05-30T09:19:09Z","abstract":[{"text":" The non-orthogonal local submatrix method applied to electronic structure–based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms. ","lang":"eng"}],"publication":"The International Journal of High Performance Computing Applications","user_id":"75963","publisher":"SAGE Publications","_id":"45361","status":"public","oa":"1","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"bibtex":"@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={10.1177/10943420231177631}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }","chicago":"Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 2023. https://doi.org/10.1177/10943420231177631.","ama":"Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631","short":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).","ieee":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” The International Journal of High Performance Computing Applications, Art. no. 109434202311776, 2023, doi: 10.1177/10943420231177631.","mla":"Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 109434202311776, SAGE Publications, 2023, doi:10.1177/10943420231177631.","apa":"Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., & Plessl, C. (2023). Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications, Article 109434202311776. https://doi.org/10.1177/10943420231177631"}},{"user_id":"48467","language":[{"iso":"eng"}],"_id":"40982","date_updated":"2023-08-09T08:58:46Z","title":"Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad","status":"public","year":"2023","author":[{"id":"78878","first_name":"Michał","orcid":"0000-0002-3734-7011","last_name":"Nowakowski","full_name":"Nowakowski, Michał"},{"full_name":"Huber-Gedert, Marina","last_name":"Huber-Gedert","first_name":"Marina","id":"38352"},{"full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","first_name":"Hossam","last_name":"Elgabarty","id":"60250"},{"last_name":"Kubicki","first_name":"Jacek","full_name":"Kubicki, Jacek"},{"full_name":"Kertem, Ahmet","last_name":"Kertem","first_name":"Ahmet"},{"full_name":"Lindner, Natalia","first_name":"Natalia","last_name":"Lindner"},{"full_name":"Khakhulin, Dimitry","first_name":"Dimitry","last_name":"Khakhulin"},{"first_name":"Frederico Alves","last_name":"Lima","full_name":"Lima, Frederico Alves"},{"full_name":"Choi, Tae-Kyu","last_name":"Choi","first_name":"Tae-Kyu"},{"full_name":"Biednov, Mykola","first_name":"Mykola","last_name":"Biednov"},{"full_name":"Piergies, Natalia","first_name":"Natalia","last_name":"Piergies"},{"full_name":"Zalden, Peter","last_name":"Zalden","first_name":"Peter"},{"full_name":"Kubicek, Katerina","first_name":"Katerina","last_name":"Kubicek"},{"last_name":"Rodriguez-Fernandez","first_name":"Angel","full_name":"Rodriguez-Fernandez, Angel"},{"full_name":"Salem, Mohammad Alaraby","last_name":"Salem","first_name":"Mohammad Alaraby"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Gawelda, Wojciech","last_name":"Gawelda","first_name":"Wojciech"},{"id":"47241","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","first_name":"Matthias"}],"type":"preprint","department":[{"_id":"35"},{"_id":"306"}],"date_created":"2023-01-30T16:08:46Z","abstract":[{"text":"Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development of competitive base metal dyads is mandatory. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. We study a Fe-Co dyad that exhibits photocatalytic H2 production activity using femtosecond X-ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time-dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the FeII photosensitizer to the cobaloxime catalyst. Using this novel approach, the simultaneous measurement of the transient Kalpha X-ray emission at the iron and cobalt K-edges in a two-colour experiment is enabled making it possible to correlate the excited state dynamics to the electron transfer processes. The methodology, therefore, provides a clear and direct spectroscopic evidence of the Fe->Co electron transfer responsible for the proton reduction activity.","lang":"eng"}],"publication":"arxiv","citation":{"ieee":"M. Nowakowski et al., “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” arxiv. 2023.","apa":"Nowakowski, M., Huber-Gedert, M., Elgabarty, H., Kubicki, J., Kertem, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T.-K., Biednov, M., Piergies, N., Zalden, P., Kubicek, K., Rodriguez-Fernandez, A., Salem, M. A., Kühne, T., Gawelda, W., & Bauer, M. (2023). Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. In arxiv.","chicago":"Nowakowski, Michał, Marina Huber-Gedert, Hossam Elgabarty, Jacek Kubicki, Ahmet Kertem, Natalia Lindner, Dimitry Khakhulin, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023.","short":"M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).","mla":"Nowakowski, Michał, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023.","bibtex":"@article{Nowakowski_Huber-Gedert_Elgabarty_Kubicki_Kertem_Lindner_Khakhulin_Lima_Choi_Biednov_et al._2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, journal={arxiv}, author={Nowakowski, Michał and Huber-Gedert, Marina and Elgabarty, Hossam and Kubicki, Jacek and Kertem, Ahmet and Lindner, Natalia and Khakhulin, Dimitry and Lima, Frederico Alves and Choi, Tae-Kyu and Biednov, Mykola and et al.}, year={2023} }","ama":"Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023."}},{"status":"public","user_id":"60250","volume":14,"page":"1031-1037","_id":"34300","publisher":"Springer Science and Business Media LLC","citation":{"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.","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","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.","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","short":"V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037.","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} }"},"publication_status":"published","date_updated":"2022-12-09T12:22:40Z","intvolume":" 14","year":"2022","title":"Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water","publication_identifier":{"issn":["1755-4330","1755-4349"]},"author":[{"full_name":"Balos, Vasileios","first_name":"Vasileios","last_name":"Balos"},{"first_name":"Naveen Kumar","last_name":"Kaliannan","full_name":"Kaliannan, Naveen Kumar"},{"id":"60250","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","first_name":"Hossam","last_name":"Elgabarty"},{"first_name":"Martin","last_name":"Wolf","full_name":"Wolf, Martin"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Sajadi, Mohsen","first_name":"Mohsen","last_name":"Sajadi"}],"doi":"10.1038/s41557-022-00977-2","language":[{"iso":"eng"}],"abstract":[{"lang":"eng","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."}],"issue":"9","publication":"Nature Chemistry","keyword":["General Chemical Engineering","General Chemistry"],"type":"journal_article","date_created":"2022-12-09T11:26:57Z"},{"user_id":"75963","volume":111,"publisher":"Elsevier BV","_id":"33684","status":"public","oa":"1","quality_controlled":"1","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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} }","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","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.","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","short":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. 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Physical Chemistry Chemical Physics, 22(19), 10397–10411. https://doi.org/10.1039/c9cp06960g","ieee":"H. Elgabarty and T. Kühne, “Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences,” Physical Chemistry Chemical Physics, vol. 22, no. 19, pp. 10397–10411, 2020, doi: 10.1039/c9cp06960g.","ama":"Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. 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"}],"date_created":"2022-12-09T12:08:32Z","type":"journal_article","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"]},{"citation":{"chicago":"Elgabarty, Hossam, Naveen Kaliannan Kaliannan, and Thomas Kühne. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports 9, no. 1 (2019). https://doi.org/10.1038/s41598-019-46449-5.","short":"H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).","apa":"Elgabarty, H., Kaliannan, N. K., & Kühne, T. (2019). Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9(1), Article 10002. https://doi.org/10.1038/s41598-019-46449-5","ieee":"H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.","ama":"Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5","bibtex":"@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, number={110002}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}, year={2019} }","mla":"Elgabarty, Hossam, et al. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports, vol. 9, no. 1, 10002, Springer Science and Business Media LLC, 2019, doi:10.1038/s41598-019-46449-5."},"user_id":"60250","volume":9,"_id":"34303","publisher":"Springer Science and Business Media LLC","status":"public","keyword":["Multidisciplinary"],"type":"journal_article","date_created":"2022-12-09T12:10:38Z","publication":"Scientific Reports","issue":"1","doi":"10.1038/s41598-019-46449-5","article_number":"10002","language":[{"iso":"eng"}],"date_updated":"2022-12-09T12:20:44Z","publication_status":"published","intvolume":" 9","title":"Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse","year":"2019","author":[{"full_name":"Elgabarty, Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","first_name":"Hossam","id":"60250"},{"full_name":"Kaliannan, Naveen Kaliannan","first_name":"Naveen Kaliannan","last_name":"Kaliannan"},{"id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne"}],"publication_identifier":{"issn":["2045-2322"]}},{"type":"journal_article","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"date_created":"2022-12-09T12:11:11Z","abstract":[{"text":"Extensive molecular dynamics simulations reveal two distinct isoforms of the cyanobacteriochrome AnPixJg2 (in its Pr state) with different chromophore conformations, yielding implications for spectroscopic properties.
","lang":"eng"}],"issue":"21","publication":"Physical Chemistry Chemical Physics","doi":"10.1039/c7cp01218g","language":[{"iso":"eng"}],"date_updated":"2022-12-09T12:20:10Z","publication_status":"published","intvolume":" 19","title":"Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy","year":"2017","author":[{"full_name":"Scarbath-Evers, Laura Katharina","first_name":"Laura Katharina","last_name":"Scarbath-Evers"},{"last_name":"Jähnigen","first_name":"Sascha","full_name":"Jähnigen, Sascha"},{"id":"60250","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","first_name":"Hossam"},{"full_name":"Song, Chen","last_name":"Song","first_name":"Chen"},{"full_name":"Narikawa, Rei","last_name":"Narikawa","first_name":"Rei"},{"last_name":"Matysik","first_name":"Jörg","full_name":"Matysik, Jörg"},{"full_name":"Sebastiani, Daniel","last_name":"Sebastiani","first_name":"Daniel"}],"publication_identifier":{"issn":["1463-9076","1463-9084"]},"citation":{"ieee":"L. K. Scarbath-Evers et al., “Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy,” Physical Chemistry Chemical Physics, vol. 19, no. 21, pp. 13882–13894, 2017, doi: 10.1039/c7cp01218g.","apa":"Scarbath-Evers, L. K., Jähnigen, S., Elgabarty, H., Song, C., Narikawa, R., Matysik, J., & Sebastiani, D. (2017). Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy. Physical Chemistry Chemical Physics, 19(21), 13882–13894. https://doi.org/10.1039/c7cp01218g","short":"L.K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik, D. Sebastiani, Physical Chemistry Chemical Physics 19 (2017) 13882–13894.","chicago":"Scarbath-Evers, Laura Katharina, Sascha Jähnigen, Hossam Elgabarty, Chen Song, Rei Narikawa, Jörg Matysik, and Daniel Sebastiani. “Structural Heterogeneity in a Parent Ground-State Structure of AnPixJg2 Revealed by Theory and Spectroscopy.” Physical Chemistry Chemical Physics 19, no. 21 (2017): 13882–94. https://doi.org/10.1039/c7cp01218g.","mla":"Scarbath-Evers, Laura Katharina, et al. “Structural Heterogeneity in a Parent Ground-State Structure of AnPixJg2 Revealed by Theory and Spectroscopy.” Physical Chemistry Chemical Physics, vol. 19, no. 21, Royal Society of Chemistry (RSC), 2017, pp. 13882–94, doi:10.1039/c7cp01218g.","bibtex":"@article{Scarbath-Evers_Jähnigen_Elgabarty_Song_Narikawa_Matysik_Sebastiani_2017, title={Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy}, volume={19}, DOI={10.1039/c7cp01218g}, number={21}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Scarbath-Evers, Laura Katharina and Jähnigen, Sascha and Elgabarty, Hossam and Song, Chen and Narikawa, Rei and Matysik, Jörg and Sebastiani, Daniel}, year={2017}, pages={13882–13894} }","ama":"Scarbath-Evers LK, Jähnigen S, Elgabarty H, et al. Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy. Physical Chemistry Chemical Physics. 2017;19(21):13882-13894. doi:10.1039/c7cp01218g"},"user_id":"60250","volume":19,"page":"13882-13894","publisher":"Royal Society of Chemistry (RSC)","_id":"34304","status":"public"},{"doi":"10.1039/c6nj03732a","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2022-12-09T12:21:23Z","intvolume":" 41","title":"The annular tautomerism of lithium 1,2,3-triazolate","year":"2017","publication_identifier":{"issn":["1144-0546","1369-9261"]},"author":[{"last_name":"Pulst","first_name":"Martin","full_name":"Pulst, Martin"},{"first_name":"Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","id":"60250"},{"last_name":"Sebastiani","first_name":"Daniel","full_name":"Sebastiani, Daniel"},{"first_name":"Jörg","last_name":"Kressler","full_name":"Kressler, Jörg"}],"type":"journal_article","keyword":["Materials Chemistry","General Chemistry","Catalysis"],"date_created":"2022-12-09T12:11:45Z","abstract":[{"lang":"eng","text":"The tautomeric equilibrium of 1-lithium-1,2,3-triazolate (1Li-TR) and 2-lithium-1,2,3-triazolate (2Li-TR) is studied by X-ray diffraction, NMR spectroscopy and molecular dynamics simulations.
"}],"issue":"4","publication":"New Journal of Chemistry","user_id":"60250","volume":41,"page":"1430-1435","_id":"34306","publisher":"Royal Society of Chemistry (RSC)","status":"public","citation":{"bibtex":"@article{Pulst_Elgabarty_Sebastiani_Kressler_2017, title={The annular tautomerism of lithium 1,2,3-triazolate}, volume={41}, DOI={10.1039/c6nj03732a}, number={4}, journal={New Journal of Chemistry}, publisher={Royal Society of Chemistry (RSC)}, author={Pulst, Martin and Elgabarty, Hossam and Sebastiani, Daniel and Kressler, Jörg}, year={2017}, pages={1430–1435} }","ama":"Pulst M, Elgabarty H, Sebastiani D, Kressler J. The annular tautomerism of lithium 1,2,3-triazolate. New Journal of Chemistry. 2017;41(4):1430-1435. doi:10.1039/c6nj03732a","mla":"Pulst, Martin, et al. “The Annular Tautomerism of Lithium 1,2,3-Triazolate.” New Journal of Chemistry, vol. 41, no. 4, Royal Society of Chemistry (RSC), 2017, pp. 1430–35, doi:10.1039/c6nj03732a.","chicago":"Pulst, Martin, Hossam Elgabarty, Daniel Sebastiani, and Jörg Kressler. “The Annular Tautomerism of Lithium 1,2,3-Triazolate.” New Journal of Chemistry 41, no. 4 (2017): 1430–35. https://doi.org/10.1039/c6nj03732a.","short":"M. Pulst, H. Elgabarty, D. Sebastiani, J. Kressler, New Journal of Chemistry 41 (2017) 1430–1435.","ieee":"M. Pulst, H. Elgabarty, D. Sebastiani, and J. Kressler, “The annular tautomerism of lithium 1,2,3-triazolate,” New Journal of Chemistry, vol. 41, no. 4, pp. 1430–1435, 2017, doi: 10.1039/c6nj03732a.","apa":"Pulst, M., Elgabarty, H., Sebastiani, D., & Kressler, J. (2017). The annular tautomerism of lithium 1,2,3-triazolate. New Journal of Chemistry, 41(4), 1430–1435. https://doi.org/10.1039/c6nj03732a"}},{"date_updated":"2022-12-09T12:21:50Z","publication_status":"published","intvolume":" 8","title":"Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids","year":"2017","author":[{"last_name":"Pylaeva","first_name":"Svetlana","full_name":"Pylaeva, Svetlana","id":"78888"},{"first_name":"Konstantin L.","last_name":"Ivanov","full_name":"Ivanov, Konstantin L."},{"full_name":"Baldus, Marc","last_name":"Baldus","first_name":"Marc"},{"full_name":"Sebastiani, Daniel","last_name":"Sebastiani","first_name":"Daniel"},{"id":"60250","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","first_name":"Hossam"}],"publication_identifier":{"issn":["1948-7185","1948-7185"]},"doi":"10.1021/acs.jpclett.7b00561","language":[{"iso":"eng"}],"issue":"10","publication":"The Journal of Physical Chemistry Letters","keyword":["General Materials Science","Physical and Theoretical Chemistry"],"type":"journal_article","date_created":"2022-12-09T12:11:35Z","status":"public","user_id":"60250","volume":8,"page":"2137-2142","_id":"34305","publisher":"American Chemical Society (ACS)","citation":{"bibtex":"@article{Pylaeva_Ivanov_Baldus_Sebastiani_Elgabarty_2017, title={Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids}, volume={8}, DOI={10.1021/acs.jpclett.7b00561}, number={10}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Pylaeva, Svetlana and Ivanov, Konstantin L. and Baldus, Marc and Sebastiani, Daniel and Elgabarty, Hossam}, year={2017}, pages={2137–2142} }","ama":"Pylaeva S, Ivanov KL, Baldus M, Sebastiani D, Elgabarty H. 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Elgabarty, “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids,” The Journal of Physical Chemistry Letters, vol. 8, no. 10, pp. 2137–2142, 2017, doi: 10.1021/acs.jpclett.7b00561.","apa":"Pylaeva, S., Ivanov, K. L., Baldus, M., Sebastiani, D., & Elgabarty, H. (2017). Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. The Journal of Physical Chemistry Letters, 8(10), 2137–2142. https://doi.org/10.1021/acs.jpclett.7b00561"}},{"citation":{"ama":"Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k","bibtex":"@article{Spura_Elgabarty_Kühne_2015, title={“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer}, volume={17}, DOI={10.1039/c4cp05192k}, number={22}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas}, year={2015}, pages={14355–14359} }","mla":"Spura, Thomas, et al. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” Physical Chemistry Chemical Physics, vol. 17, no. 22, Royal Society of Chemistry (RSC), 2015, pp. 14355–59, doi:10.1039/c4cp05192k.","short":"T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.","chicago":"Spura, Thomas, Hossam Elgabarty, and Thomas Kühne. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” Physical Chemistry Chemical Physics 17, no. 22 (2015): 14355–59. https://doi.org/10.1039/c4cp05192k.","apa":"Spura, T., Elgabarty, H., & Kühne, T. (2015). “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics, 17(22), 14355–14359. https://doi.org/10.1039/c4cp05192k","ieee":"T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer,” Physical Chemistry Chemical Physics, vol. 17, no. 22, pp. 14355–14359, 2015, doi: 10.1039/c4cp05192k."},"_id":"34307","publisher":"Royal Society of Chemistry (RSC)","page":"14355-14359","volume":17,"user_id":"60250","status":"public","date_created":"2022-12-09T12:12:11Z","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"type":"journal_article","publication":"Physical Chemistry Chemical Physics","issue":"22","abstract":[{"lang":"eng","text":"“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.
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