From owner-chemistry%!at!%ccl.net Tue Dec 16 14:34:00 2014 From: "Irene Newhouse einew###hotmail.com" To: CCL Subject: CCL: Reaction Mechanism Software Message-Id: <-50825-141216135527-18322-fCMs9XPa4Cghd7bqLtWL5g/a\server.ccl.net> X-Original-From: Irene Newhouse Content-Type: multipart/alternative; boundary="_81f0bd40-3aec-4991-b9c8-24e01b16cb35_" Date: Tue, 16 Dec 2014 08:55:21 -1000 MIME-Version: 1.0 Sent to CCL by: Irene Newhouse [einew_+_hotmail.com] --_81f0bd40-3aec-4991-b9c8-24e01b16cb35_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Your best bet is to research the chemistry literature for previous work on = the type of reaction which you are studying=2C 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=2C but to do a thorou= gh job=2C 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=2C if there happens= to be one. Irene Newhouse > From: owner-chemistry-#-ccl.net To: einew-#-hotmail.com Subject: CCL: Reaction Mechanism Software Date: Tue=2C 16 Dec 2014 13:42:10 +0100 Dear All=2C I am Dr. Liton Majumdar and please help me =0A= and comments on the following questions that will be very helpful for =0A= me. I came from Physics background so these comments will be very =0A= helpful for me: Is there any software/online database is =0A= available which can give the reaction mechanism for a given reaction in gas= phase. =0A= Also is there any software is available which can give me the guide to =0A= predict intermediates for a reaction before running transition state =0A= jobs (like QST3 jobs). As for running QST3=2C one need to give a guess abou= t the intermediate.=20 I am waiting for the helpful comments. Best Wishes=2C Liton =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Dr. Liton Majumdar Post Doctoral Fellow =20 Laboratoire d'Astrophysique de Bordeaux http://www.obs.u-bordeaux1.fr Observatoire Aquitain des Sciences de l'Univers 2=2C rue de l'Observatoire=2C BP89 F-33271 Floirac=2C Cedex France Email- liton.majumdar{=3Dbs.u-bordeaux1.frPhone: + 33 (0) 5 57 77 61 00 Fax: + 33 (0) 5 57 77 61 10 Mob: +33 751470750 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =0A= = --_81f0bd40-3aec-4991-b9c8-24e01b16cb35_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Your best bet is to research the= chemistry literature for previous work on the type of reaction which you a= re studying=2C paying particular attention to work on transition states and= any intermediates that may occur. You may be able to locate some of this w= ork by google scholar=2C but to do a thorough job=2C you will need to consu= lt Chemical Abstracts and Science Citation Index. Both these subscription s= earch services should be available through the university library or perhap= s the chemistry library=2C if there happens to be one.

I= rene Newhouse


From: owner-chemistry-#-ccl= .net
To: einew-#-hotmail.com
Subject: CCL: Reaction Mechanism Software<= br>Date: Tue=2C 16 Dec 2014 13:42:10 +0100

Dear All= =2C
 =3B =3B =3B =3B =3B =3B =3B =3B&nbs= p=3B =3B =3B =3B =3B =3B I am Dr. Liton Majumdar and pl= ease help me =0A= and comments on the following questions that will be very helpful for =0A= me. I came from Physics background so these comments will be very =0A= helpful for me:

Is there any software/online database is =0A= available which can give the reaction mechanism for a given reaction in gas= phase. =0A= Also is there any software is available which can give me the guide to =0A= predict intermediates for a reaction before running transition state =0A= jobs (like QST3 jobs). As for running QST3=2C one need to give a guess abou= t the intermediate.

 =3B =3B =3B =3B =3B = =3B =3B =3B =3B =3B =3B =3B =3B =3B =3B= I am waiting for the helpful comments.

Bes= t Wishes=2C
 =3B =3B =3B Liton

=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
<= div dir=3D"ltr">
Dr. Liton Majumdar
Post Doctoral Fellow =3B
Laboratoire d'Astrophysique de= Bordeaux
http://www.obs.u-bordeaux1.fr
Observatoire Aquitain des S= ciences de l'Univers
2=2C rue de l'Observatoire=2C BP89
F-33271 Floir= ac=2C Cedex
France
Phone: + 33 (0) 5 57 77 61 00
Fax: + 33 (0) 5 57 77 61 10
Mob: +33 751470750
 =3B=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

=0A=
= --_81f0bd40-3aec-4991-b9c8-24e01b16cb35_--