Computational Chemistry

  1. Solvation and Environmental Effects
    1. Implicit Solvation Models
      1. Continuum Dielectric Models
        1. Polarizable Continuum Model
          1. Conductor-like Screening Model
            1. Solvation Model Density
              1. Cavity Construction
                1. Surface Tessellation
                2. Explicit Solvation
                  1. Solvent Box Construction
                    1. Water Models
                      1. Organic Solvent Models
                        1. Ion Models
                          1. Solvent Equilibration
                          2. Solvation Thermodynamics
                            1. Solvation Free Energies
                              1. Transfer Free Energies
                                1. Partition Coefficients
                                  1. Activity Coefficients
                                  2. Mixed Solvation Approaches
                                    1. Cluster-Continuum Models
                                      1. Reference Interaction Site Model
                                        1. Integral Equation Methods

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                                      10. Property Calculations

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                                      12. Free Energy Methods