Geng, C.; Ye, S.; Neese, F. Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes. Dalton Transactions2014, 43, 6079–6086.
Ye, S.; Geng, C.; Shaik, S.; Neese, F. Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(IV)–oxo cores. Physical Chemistry Chemical Physics2013, 15, 8017–8030.
Xue, G.; Geng, C.; Ye, S.; Fiedler, A. T.; Neese, F.; Que Jr., L. Hydrogen-Bonding Effects on the Reactivity of [X–FeIII–O–FeIV═O] (X = OH, F) Complexes toward C–H Bond Cleavage. Inorganic Chemistry2013, 52, 3976–3984.