[QE-users] calculation reaction pathways for carbon monoxide oxidation
saharmohammadi683 at gmail.com
Mon May 14 19:46:36 CEST 2018
Hello Dear QE developers and users
I'm using quantum espresso for carbon monoxide adsorption and oxidation
I have done my calculations using relaxation of carbon monoxide over an
oxidized material. I have calculated the adsorption energy but how I can
calculate transition states and reaction path way?
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