Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994595035> ?p ?o ?g. }
- W1994595035 endingPage "12987" @default.
- W1994595035 startingPage "12979" @default.
- W1994595035 abstract "Using active site model molecules consisting of ∼100 atoms, the reduction potentials of five type-1 Cu centers in cucumber stellacyanin, fern dryopteris crassirhizoma plastocyanin, Met148Gln rusticyanin, wild type rusticyanin, and Met148Leu rusticyanin were calculated with a heterogeneous conductor-like polarizable continuum model and the B3LYP/6-311++G(2df,p) method. The results are 242, 366, 522, 667, and 825 mV, respectively, in good agreement with experimental values 260, 376, 563, 667, and 798 mV. Ligand interaction (∼250 mV) and solvation effect (∼250 mV) are found to be the main determinants of the relative E0 of these five type-1 Cu centers." @default.
- W1994595035 created "2016-06-24" @default.
- W1994595035 creator A5028099356 @default.
- W1994595035 creator A5066135964 @default.
- W1994595035 date "2009-10-07" @default.
- W1994595035 modified "2023-10-10" @default.
- W1994595035 title "Quantum Chemical Calculation of Type-1 Cu Reduction Potential: Ligand Interaction and Solvation Effect" @default.
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