A parameterized self-consistent reaction field model allowing computation of the total free energy of hydration of organic molecules at the ab inifio level is presented. The approach uses electrostatic plus polarization energies calculated with the help of a continuum model. The remaining solvation
β¦ LIBER β¦
Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model
β Scribed by Sandberg, Lars; Casemyr, Rickard; Edholm, Olle
- Book ID
- 127284849
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 199 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0022-3654
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