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Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction
In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS$_2$ in water are presented. The first three materials are topological Weyl semimetals, which were recently discovered to be active catalysts in photocatalyti
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