Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631

Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023.

Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry. 2022;14(9):1031-1037. doi:10.1038/s41557-022-00977-2

Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920

Gurinov A, Sieland B, Kuzhelev A, et al. MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215

Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296

Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143

Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074

Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g

Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5

Scarbath-Evers LK, Jähnigen S, Elgabarty H, et al. Structural heterogeneity in a parent ground-state structure of AnPixJ revealed by theory and spectroscopy. Physical Chemistry Chemical Physics. 2017;19(21):13882-13894. doi:10.1039/c7cp01218g

Pulst M, Elgabarty H, Sebastiani D, Kressler J. The annular tautomerism of lithium 1,2,3-triazolate. New Journal of Chemistry. 2017;41(4):1430-1435. doi:10.1039/c6nj03732a

Pylaeva S, Ivanov KL, Baldus M, Sebastiani D, Elgabarty H. Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. The Journal of Physical Chemistry Letters. 2017;8(10):2137-2142. doi:10.1021/acs.jpclett.7b00561

Spura T, Elgabarty H, Kühne T. “On-the-fly”10.1039/c4cp05192k__coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k

Kessler J, Elgabarty H, Spura T, 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. 2015;119(31):10079-10086. doi:10.1021/acs.jpcb.5b04185

Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095

Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318

Watermann T, Elgabarty H, Sebastiani D. Phycocyanobilin in solution – a solvent triggered molecular switch. Phys Chem Chem Phys. 2014;16(13):6146-6152. doi:10.1039/c3cp54307b

Elgabarty H, Wolff M, Glaubitz A, Hinderberger D, Sebastiani D. First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy. Physical Chemistry Chemical Physics. 2013;15(38). doi:10.1039/c3cp51938d

Elgabarty H, Schmieder P, Sebastiani D. Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro. Chem Sci. 2012;4(2):755-763. doi:10.1039/c2sc21145a