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25 Publications
2024 | Journal Article | LibreCat-ID: 56075
Steube, J., Fritsch, L., Kruse, A., Bokareva, O. S., Demeshko, S., Elgabarty, H., Schoch, R., Alaraby, M., Egold, H., Bracht, B., 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
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2024 | Journal Article | LibreCat-ID: 56074
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
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2024 | Journal Article | LibreCat-ID: 56080 | 
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
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2023 | Journal Article | LibreCat-ID: 45361 |
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
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2023 | Preprint | LibreCat-ID: 40982
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.
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2022 | Journal Article | LibreCat-ID: 34300
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
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2022 | Journal Article | LibreCat-ID: 33684 |
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
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2021 | Journal Article | LibreCat-ID: 33653
Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner, T., Paradies, J., Baldus, M., Ivanov, K. L., & Pylaeva, S. (2021). Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition, 60(28), 15371–15375. https://doi.org/10.1002/anie.202103215
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2021 | Journal Article | LibreCat-ID: 33644
Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., & Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A, 125(3), 867–874. https://doi.org/10.1021/acs.jpca.0c11296
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2021 | Conference Paper | LibreCat-ID: 33654
Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan, N., Loche, P., Kampfrath, T., & Sajadi, M. (2021). Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In M. Razeghi & A. N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII. SPIE. https://doi.org/10.1117/12.2594143
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2020 | Journal Article | LibreCat-ID: 34302
Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., Netz, R. R., Wolf, M., Kühne, T., & Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17). https://doi.org/10.1126/sciadv.aay7074
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2020 | Journal Article | LibreCat-ID: 34301
Elgabarty, H., & Kühne, T. (2020). Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics, 22(19), 10397–10411. https://doi.org/10.1039/c9cp06960g
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2019 | Journal Article | LibreCat-ID: 34303
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
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2017 | Journal Article | LibreCat-ID: 34304
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
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2017 | Journal Article | LibreCat-ID: 34306
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
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2017 | Journal Article | LibreCat-ID: 34305
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
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2015 | Journal Article | LibreCat-ID: 34307
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
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2015 | Journal Article | LibreCat-ID: 34309
Kessler, J., Elgabarty, H., Spura, T., Karhan, K., Partovi-Azar, P., Hassanali, A. A., & Kühne, T. (2015). 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(31), 10079–10086. https://doi.org/10.1021/acs.jpcb.5b04185
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2015 | Journal Article | LibreCat-ID: 34308
Kühne, T., Partovi-Azar, P., & Elgabarty, H. (2015). Ab-initio-Moleküldynamik. Nachrichten aus der Chemie, 63(3), 327–335. https://doi.org/10.1002/nadc.201590095
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2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, H., Khaliullin, R. Z., & Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications, 6(1), Article 8318. https://doi.org/10.1038/ncomms9318
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