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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 
 
Title
 Structure Optimization of Solute Molecules via Free Energy Gradient Method
Author
 Masataka Nagaoka
Keywords
 Free energy gradient, Structure optimization, Transition state
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 NH3 + CH3Cl c CH3NH3 + + Cl- in aqueous solution, which is the first example of full TS optimization of all internal degrees of freedom.
Page
 805 - 808
Full Text
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