************ The 13st Lab Seminar *************

Title : 
Communications: A systematic method for locating 
transition structures of A + B -> X type reactions
(JCP, 132, 241102 (2010))

Speaker : Norio Takenaka

Date : Tue. Feb. 7th, 1:30 pm


Search for transition structures (TSs) as first-order 
saddles is one of the most important tasks in theoretical 
study of chemical reaction.   Although automated search 
has been established either by starting from a local 
minimum (MIN) or by connecting two MINs, there is no 
systematic method which can locate TSs of A + B -> X (+Y) 
type reactions starting from separated reactants.   We 
propose such an approach for the first time; it was 
demonstrated to work very well in the SN2, Diels?Alder, 
and Wittig reactions.


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