LIBROS DEL AUTOR: ivana adamovic

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  • Solvation Methods - Theoretical Perspectives
    Ivana Adamovic / Mark S. Gordon
    This work consists of two closely related parts: theory development and coding of correlation effects in a model solvation potential and study of solvent effects on chemical reaction. The effective fragment potential-EFP method has been re-parameterized, using density functional theory-DFT. The DFT based EFP method includes short-range correlation. The new method has been imple...
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