DFT simulations of the etching reactions

Along with the Molecular Dynamics simulations performed for the etching process, this phenomenon is also being analysed by IDENER from an energetic and structural perspective through ab-initio simulations. NWChem, a powerful DFT simulation software, is used to determine the transition states of the different reactions covered in the etching process. This, along with the determination of the initial and final states of the reactions, which are equilibrium points reached through energy minimisation, enables the energy analysis of the chain of reactions covered in the etching process.