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25 Publications
2024 | Journal Article | LibreCat-ID: 56075
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.
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2024 | Journal Article | LibreCat-ID: 56074
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.
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2024 | Journal Article | LibreCat-ID: 56080 | 
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.
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2023 | Journal Article | LibreCat-ID: 45361 |
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.
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2023 | Preprint | LibreCat-ID: 40982
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.
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2022 | Journal Article | LibreCat-ID: 34300
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.
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2022 | Journal Article | LibreCat-ID: 33684 |
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.
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2021 | Journal Article | LibreCat-ID: 33653
Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition 60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.
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2021 | Journal Article | LibreCat-ID: 33644
Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74. https://doi.org/10.1021/acs.jpca.0c11296.
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2021 | Conference Paper | LibreCat-ID: 33654
Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. https://doi.org/10.1117/12.2594143.
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2020 | Journal Article | LibreCat-ID: 34302
Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074.
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2020 | Journal Article | LibreCat-ID: 34301
Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.” Physical Chemistry Chemical Physics 22, no. 19 (2020): 10397–411. https://doi.org/10.1039/c9cp06960g.
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2019 | Journal Article | LibreCat-ID: 34303
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.
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2017 | Journal Article | LibreCat-ID: 34304
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.
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2017 | Journal Article | LibreCat-ID: 34306
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.
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2017 | Journal Article | LibreCat-ID: 34305
Pylaeva, Svetlana, Konstantin L. Ivanov, Marc Baldus, Daniel Sebastiani, and Hossam Elgabarty. “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids.” The Journal of Physical Chemistry Letters 8, no. 10 (2017): 2137–42. https://doi.org/10.1021/acs.jpclett.7b00561.
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2015 | Journal Article | LibreCat-ID: 34307
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.
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2015 | Journal Article | LibreCat-ID: 34309
Kessler, Jan, Hossam Elgabarty, Thomas Spura, Kristof Karhan, Pouya Partovi-Azar, Ali A. Hassanali, and Thomas Kühne. “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.” The Journal of Physical Chemistry B 119, no. 31 (2015): 10079–86. https://doi.org/10.1021/acs.jpcb.5b04185.
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2015 | Journal Article | LibreCat-ID: 34308
Kühne, Thomas, P. Partovi-Azar, and Hossam Elgabarty. “Ab-initio-Moleküldynamik.” Nachrichten aus der Chemie 63, no. 3 (2015): 327–35. https://doi.org/10.1002/nadc.201590095.
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2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications 6, no. 1 (2015). https://doi.org/10.1038/ncomms9318.
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