Continuum Models of Solvation

Contents

   1.Importance of Solvation Effects

Solvation Effects

 

      Components of the Solvation Energy

   2.Polarizable Continuum--The Born & Onsager Models

      Continuum Models

         Born Model

         Onsager Model

         Use of Onsager Model in Quantum Chemistry

         Failure of Onsager Approximation

     Inclusion of Higher Moments

   3.Poisson and Poisson-Boltzman Equations

 

   4.Boundary Element Methods

      Steps in the Boundary Element Method

      Non-Electrostatic Solvation Energy Terms

   5.Pka's and other aqueous-phase properties

      Application of QC+BEM

      Solvation energies of glycine in various protonation states

      Pyrophosphate hydrolysis energies in the aqueous phase

   6.Semi-empirical polarizable continuum models

   7.Hybrid MM/QC methods

   8.Example: Phosphoramide Mustards 

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