To determine the reliability of the restrained electrostatic potential Ε½ . derived REPD charge method described in a companion article, the free energies of hydration of 22 simple organic molecules were calculated using free energy perturbations and linear response theory. Of the four charge sets ex
Electrostatic Energy of Ferroelectrics with Nonhomogeneous Distributions of Polarization and Free Charges
β Scribed by M. Marvan; J. Fousek
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 132 KB
- Volume
- 208
- Category
- Article
- ISSN
- 0370-1972
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