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Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method

https://doi.org/10.1021/acs.jctc.9b00566

Noffke, Benjamin W. ; Beckett, Daniel ; Li, Liang-shi ; Raghavachari, Krishnan ( April 2020 , Journal of Chemical Theory and Computation)

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Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sites

https://doi.org/10.1039/c8cp00384j

Liu, Yijun ; Noffke, Benjamin W. ; Gao, Xinfeng ; Lozovyj, Yaroslav ; Cui, Yi ; Fu, Yongzhu ; Raghavachari, Krishnan ; Siedle, Allen R. ; Li, Liang-shi ( January 2018 , Physical Chemistry Chemical Physics)

Graphite monofluoride (GF) can undergo reductive defluorination in the presence of weak, non-nucleophilic reductants. This leads to a new approach to GF–polyaniline composites as cathode materials for significantly improving the discharge capacity of primary lithium batteries. We postulate that the reduction is mediated by residual π-bonds in GF.
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