[QE-users] Thermal decomposition temperature using QE

鲍路瑶 baoluyao at licp.cas.cn
Mon Jul 19 05:20:31 CEST 2021


Dear all,




I am new to QE. 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 QE.




Thanks.




best,




Luyao
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