Publications of Caiyun Geng

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 Transactions 2014, 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 Physics 2013, 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–Fe^III–O–Fe^IV═O] (X = OH, F) Complexes Toward C–H Bond Cleavage. Inorganic Chemistry 2013, 52, 3976–3984.