Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene.
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DOI: 10.1021/acs.jctc.9b00110
Abstract: The interactions of water with polycyclic aromatic hydrocarbons, from benzene to graphene, are investigated using various exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. The accuracy of the different functionals is… read more here.
Keywords: water; water polycyclic; aromatic hydrocarbons; interaction ... See more keywords