Protocols for Understanding the Redox Behavior of Copper-Containing Systems
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DOI: 10.1021/acsomega.2c05484
Abstract: Suitability of single-reference density functional theory (DFT) methods for the calculation of redox potentials of copper-containing macrocycle complexes was confirmed by the use of T1 diagnostics along with a verification of negligible spin contamination or… read more here.
Keywords: copper; protocols understanding; redox potentials; basis set ... See more keywords