ArticleACS omega2026
Assessing van der Waals Corrections in the Description of Water Adsorption and Diffusion on Graphene and Hexagonal Boron Nitride.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
7 authors.
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Abstract
A comprehensive first-principles investigation was conducted to assess the performance of distinct van der Waals (vdW) correction schemes in describing the structural, energetic, and dynamical properties of water adsorption on graphene and hexagonal boron nitride monolayers. The PBE functional was complemented by both empirical (D2, D3, D3BJ) and nonlocal (DF1, DF1C09, DF2, DF2C09) functionals to assess how dispersion affects adsorption and diffusive behavior at solid-liquid interfaces. The combination of static structural optimizations,
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