A Multiscale Procedure for Predicting the Hydration Free Energies of Polycyclic Aromatic Hydrocarbons
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DOI: 10.1021/acs.jced.0c00061
Abstract: Polycyclic aromatic hydrocarbons (PAHs) are organic compounds consisting of fused or condensed benzene rings that mostly have adverse environmental effects. The interaction of PAHs with water molec... read more here.
Keywords: predicting hydration; multiscale procedure; aromatic hydrocarbons; hydration free ... See more keywords