The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State
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DOI: 10.3390/molecules27030912
Abstract: We report a theoretical study of the adsorption of a set of small molecules (C2H2, CO, CO2, O2, H2O, CH3OH, C2H5OH) on the metal centers of the “copper paddle-wheel”—a key structural motif of many MOFs.… read more here.
Keywords: paddle wheel; wheel; multi reference; copper paddle ... See more keywords