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Classical examples on chemical reaction path to demonstrate the practical power of ab initio calculation

From: tjzhang@quantumstates.com
To: forum@abinit.org
Subject: Classical examples on chemical reaction path to demonstrate the practical power of ab initio calculation
Date: Mon, 05 Sep 2005 02:11:58 GMT

Hello,
I am looking for a good example being able to demonstrate that first-
principles calculation is useful in clarifying chemical reaction path
and can practically help improve the yield of chemical reactions.
Any hints from you masters on this subject ? In particular, any
reference about doing this using ABINIT ?

Sincerely,

Tianjiao

Classical examples on chemical reaction path to demonstrate the practical power of ab initio calculation, tjzhang, 09/05/2005