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. Author manuscript; available in PMC: 2020 Nov 4.
Published in final edited form as: Adv Phys X. 2020 Feb 18;5(1):1710252. doi: 10.1080/23746149.2019.1710252

Figure 5.

Figure 5

Most stable structures of C20H10-(H2O)n (n = 1–8) obtained after PTMD/DFTB and local DFTB optimization following the procedure detailed in ref [96].