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22 Publications
2023 | Journal Article | LibreCat-ID: 45361 | 
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.
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2023 | Preprint | LibreCat-ID: 40982
Nowakowski, Michał, 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, 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.
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2022 | Journal Article | LibreCat-ID: 33684 |
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.
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2021 | Journal Article | LibreCat-ID: 33653
Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition, vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215.
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2021 | Journal Article | LibreCat-ID: 33644
Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296.
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2021 | Conference Paper | LibreCat-ID: 33654
Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov, SPIE, 2021, doi:10.1117/12.2594143.
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2020 | Journal Article | LibreCat-ID: 34302
Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science (AAAS), 2020, doi: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, vol. 22, no. 19, Royal Society of Chemistry (RSC), 2020, pp. 10397–411, doi:10.1039/c9cp06960g.
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2019 | Journal Article | LibreCat-ID: 34303
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.
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2017 | Journal Article | LibreCat-ID: 34304
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.
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2017 | Journal Article | LibreCat-ID: 34306
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.
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2017 | Journal Article | LibreCat-ID: 34305
Pylaeva, Svetlana, et al. “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids.” The Journal of Physical Chemistry Letters, vol. 8, no. 10, American Chemical Society (ACS), 2017, pp. 2137–42, doi:10.1021/acs.jpclett.7b00561.
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2015 | Journal Article | LibreCat-ID: 34307
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.
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2015 | Journal Article | LibreCat-ID: 34309
Kessler, Jan, et al. “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, vol. 119, no. 31, American Chemical Society (ACS), 2015, pp. 10079–86, doi:10.1021/acs.jpcb.5b04185.
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2015 | Journal Article | LibreCat-ID: 34308
Kühne, Thomas, et al. “Ab-initio-Moleküldynamik.” Nachrichten aus der Chemie, vol. 63, no. 3, Wiley, 2015, pp. 327–35, doi:10.1002/nadc.201590095.
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2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications, vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318.
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2014 | Journal Article | LibreCat-ID: 34311
Watermann, Tobias, et al. “Phycocyanobilin in Solution – a Solvent Triggered Molecular Switch.” Phys. Chem. Chem. Phys., vol. 16, no. 13, Royal Society of Chemistry (RSC), 2014, pp. 6146–52, doi:10.1039/c3cp54307b.
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2013 | Journal Article | LibreCat-ID: 34312
Elgabarty, Hossam, et al. “First Principles Calculation of Inhomogeneous Broadening in Solid-State Cw-EPR Spectroscopy.” Physical Chemistry Chemical Physics, vol. 15, no. 38, 16082, Royal Society of Chemistry (RSC), 2013, doi:10.1039/c3cp51938d.
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2012 | Journal Article | LibreCat-ID: 34313
Elgabarty, Hossam, et al. “Unraveling the Existence of Dynamic Water Channels in Light-Harvesting Proteins: Alpha-C-Phycocyanobilin in Vitro.” Chem. Sci., vol. 4, no. 2, Royal Society of Chemistry (RSC), 2012, pp. 755–63, doi:10.1039/c2sc21145a.
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