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. Author manuscript; available in PMC: 2022 Mar 17.
Published in final edited form as: J Am Chem Soc. 2021 Mar 8;143(10):4043–4054. doi: 10.1021/jacs.1c01100

Figure 8.

Figure 8.

QM/MM hybrid approach to model radical−radical recombination in the crystalline solid state. “Ball-and-stick” representation was used for the atoms treated by the DFT method (ωB97X-D/6–311G(d,p) level of theory) and a “wireframe” representation for the atoms in the low-level layer (UFF).