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Mahmoudi Gahrouei M., Vlastos N., D'Souza R. et al. · Journal of Chemical Theory and Computation · 2024
Reported here: Cd3C6O6 two-dimensional MOF model
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Cd3C6O6 two-dimensional MOF model2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications | Cd3C6O6Cd nodes coordinated by oxygen atoms. · Oxygenated C6O6 conjugated organic network/linker. | 2D · Model SystemModelled as monolayer, AA-stacked, and AB-stacked geometries in the main-text discussion; SI structural tables also label a serrated Cd3C6O6 geometry. | main p.6, article p.3981 · Results and Discussion · Figure S18 |