(97) Hu,L. R.; Chen, H.* "Substrate-Dependent Two-State Reactivity in Iron-Catalyzed Alkene [2+2] Cycloaddition Reactions"J. Am. Chem. Soc. 2017, 139, 15564.

(96) Cong, X. F.; Fan, F.; Ma, P. C.; Luo, M. M.; Chen, H.*; Zeng, X. M.* "Low-Valent, High-Spin Chromium-Catalyzed Cleavage of Aromatic Carbon–Nitrogen Bonds at Room Temperature: A Combined Experimental and Theoretical Study" J. Am. Chem. Soc. 2017, 139, 15182.

(95) Hu,L. R.; Chen, K. J.; Chen, H.* "Modeling σ-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?" J. Chem. Theory Comput. 2017, 13, 4841.

(94) Wang, C.; Chen, H.* "Convergent Theoretical Prediction for Reactive Oxidant Structures in Diiron Arylamine Oxygenases AurF and CmlI: Peroxo or Hydroperoxo?" J. Am. Chem. Soc. 2017, 139, 13038.

(93) Jiang, L.-X.; Zhao, C. Y.; Li, X.-N.*; Chen, H.*; He, S.-G.*"Formation of Gas-Phase Formate in Thermal Reaction of Carbon Dioxide with Diatomic Iron Hydride Anions" Angew. Chem. Int. Ed. 2017, 56, 4187.

(92) Dong, C. H.; Ji, M. S.; Yang, X. Z.*; Yao, J. N.; Chen, H.* "Reaction Mechanisms of CO₂ Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study" Catalysts 2017, 7, 5.

(91) Dong, C. H.; Ji, M. S.; Yang, X. Z.*; Yao, J. N.; Chen, H.* "Mechanisms of the Transfer Hydroformylation Catalyzed by Rhodium, Cobalt, and Iridium Complexes: Insights from Density Functional Theory Study" J. Organomet. Chem. 2017, 833, 71.

(90) Zhao, C. Y.; Chen, H.* "Mechanism of Organophosphonate Catabolism by Diiron Oxygenase PhnZ: A Third Iron-Mediated O-O Activation Scenario in Nature" ACS Catal. 2017, 7, 3521.

(89) Liu, J.; Hu,L. R.; Wang, L.; Chen, H.*; Deng, L.* "An Iron(II) Ylide Complex as a Masked Open-Shell Iron Alkylidene Species in Its Alkylidene-Transfer Reactions with Alkenes" J. Am. Chem. Soc. 2017, 139, 3876.

(88) Hu,L. R.; Chen, H.* "What Factors Control the Reactivity of Cobalt-Imido Complexes in C-H Bond Activation via Hydrogen Abstraction?" ACS Catal. 2017, 7, 285.