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physics.chem-ph2026
How Alkali Metal Cations Affect the Structure and Reactivity of the Hydrated Dielectron
Tatiana Nemirovich, Pavel Jungwirth, Ondrej Marsalek
Hydrated electrons of opposite spins pair to form dielectrons at sufficiently high concentrations that can be achieved by dissolution of alkali metals in water. While experimental…
physics.chem-ph2026
More converged, less accurate? Reassessing standard choices for ab initio water using machine learning potentials
Hubert Beck, Ondrej Marsalek
Accurately simulating the properties of liquid water remains a central challenge in molecular simulations. In this work, we use machine learning potentials to investigate how the c…