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1 papers
Nisula M., Karttunen A.J., Solano E. et al. · ACS Applied Materials and Interfaces · 2021
Reported here: Cu-DMD DFT model systems
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Cu-DMD DFT model systems2021 · Emergence of Metallic Conductivity in Ordered One-Dimensional Coordination Polymer Thin Films upon Reductive Doping | Pristine Cu-DMD; reduced models with 2H+/2e- per 8 Cu and 4H+/4e- per 8 CuMagnetic Cu(II) centres in pristine and partially reduced models; reduced Cu(I) centres treated as nonmagnetic. · DMD ligands in idealised aligned Cu-DMD chains. | 1D · Model SystemPeriodic 3D and 1D model systems optimised with DFT-PBE0/TZVP in CRYSTAL17; CIF/CRYSTAL coordinate listings are given in the SI. | p003 / article p.10251 · Computational Details |