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Article
Calculations of the structure and spectra of the putative transient peroxide intermediates of peroxidases
June 01, 1997
Article
Theoretical investigation of the proton assisted pathway to formation of cytochrome P450 compound I
January 01, 1998
Article
Structure and relative spin-state energetics of [Fe(H2O)6]3+: A comparison of UHF, Møller-Plesset, nonlocal DFT, and semiempircal INDO/S calculations
May 01, 1997