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1 papers
Peeples C.A., Kober D., Schmitt F.-J. et al. · Advanced Functional Materials · 2021
Reported here: Periodic DFT/Monte Carlo model of TUB40
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Periodic DFT/Monte Carlo model of TUB402021 · A 3D Cu-Naphthalene-Phosphonate Metal–Organic Framework with Ultra-High Electrical Conductivity | Periodic TUB40 model; water-free TUB40 used for pore-volume simulationCu(II)-phosphonate nodes in periodic AFM and FM configurations. · 2,6-NDPA linker environment in the periodic framework model. | 3D · Model SystemPeriodic model used for PBE-D3-BJ geometry optimisation, HSE06 electronic-structure calculations, AFM/FM spin configurations, and RASPA helium-accessible pore-volume calculation. | SI p.1-2 · Computational details; Accessible pore volume calculation · Figures S1-S4; Tables S1-S3 |