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physics.chem-ph2026
Importance of nuclear quantum effects on the structure of supercooled water around its liquid--liquid critical point
Michael Beerbaum, Julian Heske, Jure Gujt +1
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in t…
physics.chem-ph2020
Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction
Jure Gujt, Peter Zimmer, Frederik Zysk +4
In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS in water are presented. The first…