Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes
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DOI: 10.3390/molecules26113087
Abstract: With a longer-term goal of addressing the comparative behavior of the aqueous halides F−, Cl−, Br−, and I− on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters… read more here.
Keywords: anions high; halide anions; free energies; high put ... See more keywords