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DFT model of Ca-NDI MOF

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1primary papers
1material records
1linked samples
0linked measurements
0linked results
2026–2026publication span

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1 papers

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Paper and reported nameFormula and componentsStructure contextSource
DFT model of Ca-NDI MOF2026 · Metal–(organic cocrystal) framework with a photothermal effect boosting the photocatalytic degradation of pollutantsModel based on Ca-NDI MOF primitive cellModelled Ca-O framework nodes. · Modelled H4BINDI framework linker.3D · Model SystemPrimitive-cell DFT model used as the pristine computational control.SI p.6 · Computational Details