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http://dx.doi.org/10.5012/bkcs.2003.24.6.805

Structure Optimization of Solute Molecules via Free Energy Gradient Method  

Nagaoka, Masataka (Graduate School of Human Informatics, Nagoya University)
Publication Information
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.
Keywords
Free energy gradient; Structure optimization; Transition state;
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