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Estimation of relative free enthalpies of activation by hmo methods

✍ Scribed by O. E. Polansky; P. Schuster

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
261 KB
Volume
1
Category
Article
ISSN
0020-7608

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Calculation of relative solvation free e
Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length
✍ Reddy, M. Rami; Erion, Mark D. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 212 KB πŸ‘ 2 views

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