Solvation!
Description:
This dissertation consists of two closely related parts: theory development and coding of correlation effects in a model potential for solvation, and study of solvent effects on chemical reactions and processes. The effective fragment potential (EFP) method has been re-parameterized, using density functional theory (DFT), more specifically, the B3LYP functional. The DFT based EFP method includes short-range correlation effects; hence it is a first step in incorporating the treatment of correlat…
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Date:
December 19, 2004
Creator:
Adamovic, Ivana
Partner:
UNT Libraries Government Documents Department