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1 papers
Castner A.T., Su H., Svensson Grape E. et al. · Journal of the American Chemical Society · 2022
Reported here: fully reduced Zr(dcphOH-NDI) MD model
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| fully reduced Zr(dcphOH-NDI) MD model2022 · Microscopic Insights into Cation-Coupled Electron Hopping Transport in a Metal-Organic Framework | periodic model; formula not reportedZr4+ dummy atom model for zirconium clusters · NDI-based Zr(dcphOH-NDI) linkers reduced to NDI radical anion states | 3D · Model SystemInterpenetrated PIZOF model in periodic DMF or THF solvent boxes, neutralised with Li+, K+, or TBA+ cations. | 13-14 · Molecular Dynamics and Simulation Methods · Figure S10 |