https://www.selleckchem.com/pr....oducts/litronesib.ht
We show that both procedures, multistate FED-FCD and sTDDFT (with the right diabatization procedure chosen), lead to an overall good agreement for the electronic couplings, despite differences in their general diabatization strategy. We conclude that the entire range of photo-induced electronic couplings can be obtained using sTDDFT (with the right diabatization procedure chosen) in a black-box manner.Fluorographene (FG) is a promising graphene-derived material with a large bandgap. Currently existing predictions of its fundamental g
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