A potential function for computer simula
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Hinsen, Konrad; Roux, Beno�t
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Article
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1997
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John Wiley and Sons
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English
⚖ 340 KB
👁 1 views
A potential energy model is developed to study the intramolecular proton transfer in the enol form of acetylacetone. It makes use of the empirical valence bond approach developed by Warshel to combine standard molecular mechanics potentials for the reactant and product states to reproduce the interc