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1 papers
Tkachov R., Stepien L., Grafe R. et al. · Polymer Chemistry · 2018
Reported here: DFT/MD model systems of poly[Ni-tto] oligomers and dianions
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| DFT/MD model systems of poly[Ni-tto] oligomers and dianions2018 · Polyethenetetrathiolate or polytetrathiooxalate? Improved synthesis, a comparative analysis of a prominent thermoelectric polymer and implications to the charge transport mechanism | (Ni-tto)n, (Ni-tto)n2- and ion-pairs with K+; n = 1-4Ni(II) coordinated with four S atoms per unit in model oligomers. · tetrathiooxalate-derived dithiolene ligands | 1D · Model SystemIsolated symmetrical DFT models plus packing-predicted and MD-simulated supercells. | 11 · Simulation techniques · Fig. 8 |