From owner-chemistry@ccl.net Sun Feb 12 16:53:00 2017 From: "Mark Blitz M.Blitz||leeds.ac.uk" To: CCL Subject: CCL: FW: Software for rate constant calculation Message-Id: <-52638-170212084013-22965-SWcFSSR49bWxH1RBl09DYQ() server.ccl.net> X-Original-From: Mark Blitz Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 12 Feb 2017 13:39:26 +0000 MIME-Version: 1.0 Sent to CCL by: Mark Blitz [M.Blitz{}leeds.ac.uk] Hi, MESMER is software that can calculate rate constants. MESMER is designed to analyse and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyse experimental data, fit model parameters and represent rate coefficients in formats that can be used directly in large scale simulations (e.g. Cantera or Chemkin). The Windows installer and Linux tar file are located at: http://sourceforge.net/projects/mesmer/ More information is available at the MESMER website: http://www.chem.leeds.ac.uk/mesmer.html Also some of the implementation details of MESMER are described in Journal of Physical Chemistry A, 95459560, 116 (2012). Regards, Mark -----Original Message----- > From: owner-chemistry+m.blitz==leeds.ac.uk^^ccl.net [mailto:owner-chemistry+m.blitz==leeds.ac.uk^^ccl.net] On Behalf Of Srinivasadesikan Venkatesan vsdgun*_*gmail.com Sent: 12 January 2017 05:06 To: Mark Blitz Subject: CCL: Software for rate constant calculation Sent to CCL by: "Srinivasadesikan Venkatesan" [vsdgun**gmail.com] Hi, I am looking for the software to calculate the rate constant at various temperature and pressure for gas phase and gas surface reactions. Could you please suggest me the software other than VARIFLEX, Chemrate and KISTHELP. Thanks. My email id: vsdgun#gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt