CCL: Reaction Mechanism Software



Your best bet is to research the chemistry literature for previous work on the type of reaction which you are studying, paying particular attention to work on transition states and any intermediates that may occur. You may be able to locate some of this work by google scholar, but to do a thorough job, you will need to consult Chemical Abstracts and Science Citation Index. Both these subscription search services should be available through the university library or perhaps the chemistry library, if there happens to be one.

Irene Newhouse


From: owner-chemistry-#-ccl.net
To: einew-#-hotmail.com
Subject: CCL: Reaction Mechanism Software
Date: Tue, 16 Dec 2014 13:42:10 +0100

Dear All,
               I am Dr. Liton Majumdar and please help me and comments on the following questions that will be very helpful for me. I came from Physics background so these comments will be very helpful for me:

Is there any software/online database is available which can give the reaction mechanism for a given reaction in gas phase. Also is there any software is available which can give me the guide to predict intermediates for a reaction before running transition state jobs (like QST3 jobs). As for running QST3, one need to give a guess about the intermediate.

                I am waiting for the helpful comments.

Best Wishes,
    Liton

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Dr. Liton Majumdar
Post Doctoral Fellow 
Laboratoire d'Astrophysique de Bordeaux
http://www.obs.u-bordeaux1.fr
Observatoire Aquitain des Sciences de l'Univers
2, rue de l'Observatoire, BP89
F-33271 Floirac, Cedex
France
Phone: + 33 (0) 5 57 77 61 00
Fax: + 33 (0) 5 57 77 61 10
Mob: +33 751470750
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