Our research group has developed a relatively fast protocol using density functional theory, implicit solvent, and free energy corrections to construct free energy maps for reactions of small organic molecules in aqueous solution. Based on this data, we are attempting to derive group additivity parameters to allow quick estimations of the free energies of formation for organic molecules containing C, H, and O, in aqueous solution.

Deriving a group additivity scheme for organics in aqueous solution

251st National Meeting (2016)

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