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22 Publications
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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2014 | Journal Article | LibreCat-ID: 34311
Watermann, T., Elgabarty, H., & Sebastiani, D. (2014). Phycocyanobilin in solution – a solvent triggered molecular switch. Phys. Chem. Chem. Phys., 16(13), 6146–6152. https://doi.org/10.1039/c3cp54307b
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2013 | Journal Article | LibreCat-ID: 34312
Elgabarty, H., Wolff, M., Glaubitz, A., Hinderberger, D., & Sebastiani, D. (2013). First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy. Physical Chemistry Chemical Physics, 15(38), Article 16082. https://doi.org/10.1039/c3cp51938d
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2012 | Journal Article | LibreCat-ID: 34313
Elgabarty, H., Schmieder, P., & Sebastiani, D. (2012). Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro. Chem. Sci., 4(2), 755–763. https://doi.org/10.1039/c2sc21145a
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