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Q: How to Model Cations or Anions for Activation Energy Barrier Calculation in VASP for Electron Exchange Reactions?

Nidhi TiwariI am interested in performing activation energy barrier calculations using VASP (Vienna Ab initio Simulation Package) specifically for reactions involving electron exchange. However, I am uncertain about the appropriate methodology for modeling cations or anions within the VASP framework to accur...

 

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