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by urbiztondo
Tue Mar 08, 2016 5:32 pm
Forum: VTSTTools
Topic: NEB calculations of epoxidation of ethylene
Replies: 1
Views: 6970

NEB calculations of epoxidation of ethylene

Dear all,
I have done some NEB calculations of epoxidation of ethylene. As starting points I have selected the ethylene molecule adsorpted over a silver atom and the OMC (transition state, more stable thant previous one) where ethylene are attached to silver and oxygen atoms. Throught your script ...