Solvent effect calculations using the QM/MC/FEP method

  1. Solvent effect evaluation
  2. FEP method
  3. Method of Calculations
  4. FEP calculations
  5. Free energy curve

Theoretical Study on Keto-Enol Tautomerism using the QM/MC/FEP method. J. Phys. Org. Chem., (2012) in press

  1. Abstruct
  2. Reactions investigated
  3. Method of calculations
  4. TS structures
  5. Comparison with experimental data
  6. Conclution

Application to Highly Solvent Dependent Reactions. J. Comp. Chem., 32, 778 (2011) (DOI 10.1002 /jcc)

  1. Abstruct
  2. Free energy perturbation method
  3. Method of calculations
  4. Diels - Alder Reaction (MVK + CP)
  5. Cope Elimination
  6. Kemp Decarboxylation
  7. Dependence on droplet size
  8. Conclusion