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.”https://doi.org/10.1177/10943420231177631__The International Journal of High Performance Computing Applications, 2023.https://doi.org/10.1177/10943420231177631 .
LibreCat: /record/45361
DOI: 10.1177/10943420231177631

Nowakowski, Micha, 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.
LibreCat: /record/40982

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.”https://doi.org/10.1038/s41557-022-00977-2__Nature Chemistry 14, no. 9 (2022): 1031–37.https://doi.org/10.1038/s41557-022-00977-2 .
LibreCat: /record/34300
DOI: 10.1038/s41557-022-00977-2

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.”https://doi.org/10.1016/j.parco.2022.102920__Parallel Computing 111 (2022).https://doi.org/10.1016/j.parco.2022.102920 .
LibreCat: /record/33684
DOI: 10.1016/j.parco.2022.102920

Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.”https://doi.org/10.1002/anie.202103215__Angewandte Chemie International Edition 60, no. 28 (2021): 15371–75.https://doi.org/10.1002/anie.202103215 .
LibreCat: /record/33653
DOI: 10.1002/anie.202103215

Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.”https://doi.org/10.1021/acs.jpca.0c11296__The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74.https://doi.org/10.1021/acs.jpca.0c11296 .
LibreCat: /record/33644
DOI: 10.1021/acs.jpca.0c11296

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.”https://doi.org/10.1117/12.2594143__In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021.https://doi.org/10.1117/12.2594143 .
LibreCat: /record/33654
DOI: 10.1117/12.2594143

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.”https://doi.org/10.1126/sciadv.aay7074__Science Advances 6, no. 17 (2020).https://doi.org/10.1126/sciadv.aay7074 .
LibreCat: /record/34302
DOI: 10.1126/sciadv.aay7074

Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.”https://doi.org/10.1039/c9cp06960g__Physical Chemistry Chemical Physics 22, no. 19 (2020): 10397–411.https://doi.org/10.1039/c9cp06960g .
LibreCat: /record/34301
DOI: 10.1039/c9cp06960g

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.”https://doi.org/10.1038/s41598-019-46449-5__Scientific Reports 9, no. 1 (2019).https://doi.org/10.1038/s41598-019-46449-5 .
LibreCat: /record/34303
DOI: 10.1038/s41598-019-46449-5

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 AnPixJ Revealed by Theory and Spectroscopy.”https://doi.org/10.1039/c7cp01218g__Physical Chemistry Chemical Physics 19, no. 21 (2017): 13882–94.https://doi.org/10.1039/c7cp01218g .
LibreCat: /record/34304
DOI: 10.1039/c7cp01218g

Pulst, Martin, Hossam Elgabarty, Daniel Sebastiani, and Jörg Kressler. “The Annular Tautomerism of Lithium 1,2,3-Triazolate.”https://doi.org/10.1039/c6nj03732a__New Journal of Chemistry 41, no. 4 (2017): 1430–35.https://doi.org/10.1039/c6nj03732a .
LibreCat: /record/34306
DOI: 10.1039/c6nj03732a

Pylaeva, Svetlana, Konstantin L. Ivanov, Marc Baldus, Daniel Sebastiani, and Hossam Elgabarty. “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids.”https://doi.org/10.1021/acs.jpclett.7b00561__The Journal of Physical Chemistry Letters 8, no. 10 (2017): 2137–42.https://doi.org/10.1021/acs.jpclett.7b00561 .
LibreCat: /record/34305
DOI: 10.1021/acs.jpclett.7b00561

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.”https://doi.org/10.1039/c4cp05192k__Physical Chemistry Chemical Physics 17, no. 22 (2015): 14355–59.https://doi.org/10.1039/c4cp05192k .
LibreCat: /record/34307
DOI: 10.1039/c4cp05192k

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.”https://doi.org/10.1021/acs.jpcb.5b04185__The Journal of Physical Chemistry B 119, no. 31 (2015): 10079–86.https://doi.org/10.1021/acs.jpcb.5b04185 .
LibreCat: /record/34309
DOI: 10.1021/acs.jpcb.5b04185

Kühne, Thomas, P. Partovi-Azar, and Hossam Elgabarty. “Ab-initio-Moleküldynamik.”https://doi.org/10.1002/nadc.201590095__Nachrichten aus der Chemie 63, no. 3 (2015): 327–35.https://doi.org/10.1002/nadc.201590095 .
LibreCat: /record/34308
DOI: 10.1002/nadc.201590095

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.”https://doi.org/10.1038/ncomms9318__Nature Communications 6, no. 1 (2015).https://doi.org/10.1038/ncomms9318 .
LibreCat: /record/34310
DOI: 10.1038/ncomms9318

Watermann, Tobias, Hossam Elgabarty, and Daniel Sebastiani. “Phycocyanobilin in Solution – a Solvent Triggered Molecular Switch.”https://doi.org/10.1039/c3cp54307b__Phys. Chem. Chem. Phys. 16, no. 13 (2014): 6146–52.https://doi.org/10.1039/c3cp54307b .
LibreCat: /record/34311
DOI: 10.1039/c3cp54307b

Elgabarty, Hossam, Milian Wolff, Adrian Glaubitz, Dariush Hinderberger, and Daniel Sebastiani. “First Principles Calculation of Inhomogeneous Broadening in Solid-State Cw-EPR Spectroscopy.”https://doi.org/10.1039/c3cp51938d__Physical Chemistry Chemical Physics 15, no. 38 (2013).https://doi.org/10.1039/c3cp51938d .
LibreCat: /record/34312
DOI: 10.1039/c3cp51938d

Elgabarty, Hossam, Peter Schmieder, and Daniel Sebastiani. “Unraveling the Existence of Dynamic Water Channels in Light-Harvesting Proteins: Alpha-C-Phycocyanobilin in Vitro.”https://doi.org/10.1039/c2sc21145a__Chem. Sci. 4, no. 2 (2012): 755–63.https://doi.org/10.1039/c2sc21145a .
LibreCat: /record/34313
DOI: 10.1039/c2sc21145a