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1 papers
Liu M., Liu K., Yan Z. et al. · Journal of Materials Chemistry A · 2026
Reported here: DFT model of Ac@[Ca-NDI] MOCF
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| DFT model of Ac@[Ca-NDI] MOCF2026 · Metal–(organic cocrystal) framework with a photothermal effect boosting the photocatalytic degradation of pollutants | Model based on Ac@[Ca-NDI] MOCF primitive cellModelled Ca-O framework nodes. · Modelled H4BINDI framework plus acridine. | 3D · Model SystemPrimitive-cell DFT model used for electronic structure, PDOS, VBM and CBM calculations. | SI p.6 · Computational Details |