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Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications
(American Chemical Society (ACS), 2019)
Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes ...