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1 papers
Mukkatt I., Mohanachandran A.P., Nirmala A. et al. · ACS Applied Materials and Interfaces · 2022
Reported here: DFT cluster models of poly-Fe-L1, poly-Fe-L2 and poly-Fe-L3
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| DFT cluster models of poly-Fe-L1, poly-Fe-L2 and poly-Fe-L32022 · Tunable Capacitive Behavior in Metallopolymer-based Electrochromic Thin Film Supercapacitors | cluster model fragmentsFe centre defined with LANL2DZ basis set and pseudopotential · cluster systems cut from L1-L3 metallopolymer structures | 0D · Model SystemPBE/BS1 DFT cluster models confirming octahedral coordination modes. | p010,p017 · Computational Calculations · Figure S13 |