Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts
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DOI: 10.1002/jcc.26890
Abstract: Quantum‐mechanical‐based computational design of molecular catalysts requires accurate and fast electronic structure calculations to determine and predict properties of transition‐metal complexes. For Zr‐based molecular complexes related to polyethylene catalysis, previous evaluation of density functional theory… read more here.
Keywords: evaluation; ionization; functional theory; redox potentials ... See more keywords