Current time in Korea 02:40 Jun 20 (Thu) Year 2019 KCS KCS Publications
KCS Publications
My Journal Log In Register
HOME > Search > Browsing(BKCS) > Archives

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
PDF