[CP2K-user] Is the cp2k able to study thermal decomposition reactions?

ba...@163.com baol... at 163.com
Wed Jul 21 08:51:17 UTC 2021

Dear all,

I am new to cp2k. I want to simulate the decomposition reaction 
of Oxalate containing 26 atoms in bulk liquid state, and determine the 
thermal decomposition temperature of the Oxalate. 

I'm not sure if I can achieve my goal using cp2k.

Any suggestions are truly appreciated for simulating the decomposition 
reaction of organics.



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210721/c8557c56/attachment.htm>

More information about the CP2K-user mailing list