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1 papers
Su X., Zhong Z., Yan X. et al. · Journal of the American Chemical Society · 2024
Reported here: HSE06 models of Cu-DCB-MOF, Cu-DCBT-MOF and Cu-DCBBT-MOF
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| HSE06 models of Cu-DCB-MOF, Cu-DCBT-MOF and Cu-DCBBT-MOF2024 · De Novo Design and Facile Synthesis of Highly Crystalline 2D Conductive Metal-Organic Frameworks: A “Rotor-Stator” Strategy | Periodic DFT models of the three biscarbazole-based Cu c-MOFsModel Cu coordination sites · Model 8OH-DCB, 8OH-DCBT and 8OH-DCBBT linkers after framework formation | 2D · Model SystemSpin-polarized VASP/PBE-D3 optimisations followed by HSE06 electronic-structure calculations. | S39 · Section 12. Calculation of Molecular Orbitals · Figures S38-S40 |