摘要：

Z. We present a model for free energies of solvation based on Hartree--Fock self-consistent-reaction-field SCRF Z. calculations for electrostatics combined with atomic surface tensions AST for deviations from bulk electrostatics in the first solvation shell, including cavity, dispersion, and solvent-structure contributions. The SCRF part combines an ab initio treatment of the solute with...

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