DFT modeling of NiBiD nanoribbons predicts AA and AB stackings with electronic couplings above the delocalization threshold in low-energy structures.
Electronic couplings for molecular charge transfer: benchmarking CDFT , FODFT and FODFTB against high-level ab initio calculations
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Model structures and electron transfer properties of conductive nickel-organic nanoribbons in cable bacteria
DFT modeling of NiBiD nanoribbons predicts AA and AB stackings with electronic couplings above the delocalization threshold in low-energy structures.