Molecular dynamics MD simulations in conjunction with the thermodynamic cycle perturbation approach has been used to calculate relative solvation free energies for acetone to acetaldehyde, acetone to pyruvic acid, acetone to 1,1,1-trifluoroacetone, acetone to 1,1,1-trichloroacetone, acetone to 2,3-b
Calculation of free energy surfaces using the methods of thermodynamic perturbation theory
โ Scribed by Douglas J. Tobias; Charles L. Brooks III
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 455 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0009-2614
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