Understanding Hydration in CPO27 MetalOrganic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn)
M. Kloß, M. Beerbaum, D. Baier, C. Weinberger, F. Zysk, H. Elgabarty, T.D. Kühne, M. Tiemann, Advanced Materials Interfaces 11 (2024) 2400476.

Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States
J. Steube, L. Fritsch, A. Kruse, O.S. Bokareva, S. Demeshko, H. Elgabarty, R. Schoch, M. Alaraby, H. Egold, B.J. Bracht, L. Schmitz, S. Hohloch, T.D. Kühne, F. Meyer, O. Kühn, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2024).

Ultrafast TwoColor XRay Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad
M. Nowakowski, M. HuberGedert, H. Elgabarty, A. Kalinko, J. Kubicki, A. Kertmen, N. Lindner, D. Khakhulin, F.A. Lima, T. Choi, M. Biednov, L. Schmitz, N. Piergies, P. Zalden, K. Kubicek, A. RodriguezFernandez, M.A. Salem, S.E. Canton, C. Bressler, T.D. Kühne, W. Gawelda, M. Bauer, Advanced Science (2024).

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

Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad
M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).

Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037.

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).

MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids
A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.

Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.

Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields
V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.

Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T. Kühne, M. Sajadi, Science Advances 6 (2020).

Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences
H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411.

Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).

Structural heterogeneity in a parent ground-state structure of AnPixJ revealed by theory and spectroscopy
L.K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik, D. Sebastiani, Physical Chemistry Chemical Physics 19 (2017) 13882–13894.

The annular tautomerism of lithium 1,2,3-triazolate
M. Pulst, H. Elgabarty, D. Sebastiani, J. Kressler, New Journal of Chemistry 41 (2017) 1430–1435.

Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids
S. Pylaeva, K.L. Ivanov, M. Baldus, D. Sebastiani, H. Elgabarty, The Journal of Physical Chemistry Letters 8 (2017) 2137–2142.

cOn-the-flyd coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.

Ab-initio-Moleküldynamik
T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015) 327–335.

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).