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The cavity electromagnetic field within the polarizable continuum model of solvation

โœ Scribed by Pipolo, Silvio; Corni, Stefano; Cammi, Roberto

Book ID
125466316
Publisher
American Institute of Physics
Year
2014
Tongue
English
Weight
748 KB
Volume
140
Category
Article
ISSN
0021-9606

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The implementation of density functional
The implementation of density functional theory within the polarizable continuum model for solvation
โœ Alessandro Fortunelli; Jacopo Tomasi ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 544 KB

The implementation of density functional theory within the polarizable continuum model for solvation is reported. Test calculations are performed on a set of representative compounds and the resulting free energies of hydration, dGhydrr are compared with experimental data and Hartree-Fock calculatio