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1 papers
Mahmoudi Gahrouei M., Vlastos N., D'Souza R. et al. · Journal of Chemical Theory and Computation · 2024
Reported here: Zn3C6O6 two-dimensional MOF model
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Zn3C6O6 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 | Zn3C6O6Zn nodes coordinated by oxygen atoms; square-planar Zn coordination noted for monolayer and AA-stacked structures. · Oxygenated C6O6 conjugated organic network/linker. | 2D · Model SystemModelled as monolayer, AA-stacked, and serrated geometries; AB-stacked starting geometries did not converge to a distinct AB minimum in several methods. | main p.2, article p.3977 · Introduction |