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Author

Hossam Elgabarty

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Open access Jul 2026

Hydrogen-Bond Scalar Couplings as Covalency-Sensitive NMR Fingerprints of Amorphous Ice

Through-hydrogen-bond scalar couplings are attractive NMR observables because they connect high-precision spectroscopy with local hydrogen-bond structure. It is less clear whether they can also report hydrogen-bond covalency in amorphous ice and other frozen or heterogeneous aqueous environments. Here, we combine ab in...

Hossam Elgabarty, T. Kühne · 0 citations
Review Jul 2026

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

The present work revisits the methods within CP2K that turn electronic structure into dynamics, transport, and spectroscopic response, highlighting CP2K's unique capability to unify quantum chemistry with quantum and statistical mechanics within a versatile, holistic simulation environment.

Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty et al. · 1 citation · ⚡1
Open access Jul 2026

Benchmarking semiempirical quantum chemical methods on liquid water.

Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional neglect of diatomic differential overlap...

Xin Wu, Hossam Elgabarty, Vahideh Alizadeh et al. · 1 citation

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