Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Structure Optimization of Solute Molecules via Free Energy Gradient Method

  • Published : 2003.06.20
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Abstract

Fundamental ideas of the free energy gradient method are briefly reviewed with three applications: the stable structures of glycine and ammonia-water molecule pair in aqueous solution and the transition state (TS) structure of a Menshutkin reaction $NH_3 + CH_3Cl → CH_3NH_3^+ + Cl^-$ in aqueous solution, which is the first example of full TS optimization of all internal degrees of freedom.

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References

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