Zhang, M., Zhang, M.-T., Hou, C., Ke, Zhuo-Feng*, Lu T.-B.* Homogeneous Electrocatalytic Water Oxidation at Neutral pH by a Robust Macrocyclic Nickel(II) Complex. Angew. Chem., Int. Ed. DOI: 10.1002/anie.201406983 (2014). 

Hou, C., Jiang J., Zhang S., Wang G., Zhang Z., Ke, Zhuofeng*, Zhao C.* Hydrogenation of Carbon Dioxide Using Half-Sandwich Cobalt, Rhodium, and Iridium Complexes: DFT Study on the Mechanism and Metal Effect. ACS Catal. 4, 2990–2997 (2014). 

Zhou, Y.G., Zhang, X.P., Liang H.Y., Cao Z.K., Zhao X.Y., He Y.W., Wang S.L., Pang J.Y., Zhou Z.Y., Ke, Zhuofeng*, Qiu L.Q.* Enantioselective Synthesis of Axially Chiral Biaryl Monophosphine Oxides via Direct Asymmetric Suzuki Coupling and DFT Investigations of the Enantioselectivity. ACS Catal. 4, 1390–1397 (2014).

Petrovaa, G.P., Ke, Zhuofeng, Park S., Sugiyama H., Morokum K.* The origin of enantioselectivity for intramolecular Friedel–Crafts reaction catalyzed by supramolecular Cu/DNA catalyst complex. Chem. Phys. Lett. 600, 87-95 (2014).

Zhang, X., Ke, Zhuofeng, DeYonker N. J., Xu, H., Li Z.-F., Xu X., Zhang X., Su C.-Y., Phillips D. L., Zhao C.* Mechanism and Enantioselectivity of Dirhodium-Catalyzed Intramolecular C–H Amination of Sulfamate. J. Org. Chem. 78 (24), 12460–12468 (2013).

Liu, Y., Ma, L., Chen, W.-H.*, Park, H., Ke, Zhuofeng*, Wang, B*. Binding Mechanism and Synergetic Effects of Xanthone Derivatives as Noncompetitive α-Glucosidase Inhibitors: A Theoretical and Experimental Study. J. Phys. Chem. B 117 (43), 13464 -13471 (2013).

Ye, R.-R., Ke, Zhuo-Feng, Tan, C.-P., He, L., Ji, L.-N. & Mao, Z.-W. Histone-Deacetylase-Targeted Fluorescent Ruthenium(II) Polypyridyl Complexes as Potent Anticancer Agents. Chem. Eur. J. 19 (31), 10160 – 10169 (2013).

Xu, H. Y., Zhang, X. T., Ke, Zhuofeng, Li, Z. F., Xu, X. Y., Su, C. Y., Phillips, D. L. & Zhao, C. Y. Density functional theory study of the mechanism of zinc carbenoid promoted cyclopropanation of allenamides. Rsc Advances 3, 17131-17142 (2013).

Ke, Zhuofeng, Abe, S., Ueno, T., & Morokuma, Keiji. Catalytic Mechanism in Artificial Metalloenzyme: QM/MM Study of Phenylacetylene Polymerization by Rhodium Complex Encapsulated in apo-Ferritin. J. Am. Chem. Soc. 134 (37), 15418–15429 (2012). 

Ke, Zhuofeng, Abe, S., Ueno, T., & Morokuma, Keiji. Rh-catalyzed Polymerization of Phenylacetylene: Theoretical Studies of the Reaction Mechanism, Regioselectivity and Stereoregularity. J. Am. Chem. Soc. 133 (20), 7926-7941 (2011). (JACS beta Select issue 13)

Liu, Y., Ke, Zhuofeng, Liu, Shuwen, Chen, Wen-Hua, Jiang, Shibo; Jiang, Zhi-Hong. ""An Amphiphilic Conjugate Approach toward the Design and Synthesis of Betulinic Acid-Polyphenol Conjugates as Inhibitors of the HIV-1 gp41 Fusion Core Formation "". ChemMedChem 6 (9), 1654- 1664 (2011).

Gao, H., Ke, Zhuofeng, DeYonker N.J., Wang J., Xu H., Mao Z.-W., Phillips, D.L., Zhao C., Dinuclear Zn(II) Complex Catalyzed Phosphodiester Cleavage Proceeds via a Concerted Mechanism: A Density Functional Theory Study. J. Am. Chem. Soc. 133 (9), 2904–2915 (2011).

Ke, Zhuofeng & Cundari, T.R., Palladium-Catalyzed C-H Activation/C-N Bond Formation Reactions: DFT Study of Reaction Mechanisms and Reactive Intermediates. Organometallics 29 (4), 821-834 (2010). (Top10 Most Accessed Articles of Organometallics in 2010)

Lee, J.P., Ke, Zhuofeng, Ramirez, M.A., Gunnoe, T.B., Cundari, T.R., Boyle, P.D., & Petersen, J.L., Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones. Organometallics 28 (6), 1758-1775 (2009).

Guo, Z., Xue, J.D., Ke, Zhuofeng, Phillips, D.L., & Zhao, C.Y., Influence of Water Hydrogen Bonding on the Reactions of Arylnitrenium Ions With Guanosine: Hydrogen-Bonding Effects Can Favor Reaction at the C8 Site. J. Phys. Chem. B 113 (18), 6528-6532 (2009).

Foley, N.A., Lee, J.P., Ke, Zhuofeng, Gunnoe, T.B., & Cundari, T.R., Ru(II) Catalysts Supported by Hydridotris(pyrazolyl)borate for the Hydroarylation of Olefins: Reaction Scope, Mechanistic Studies, and Guides for the Development of Improved Catalysts. Acc. Chem. Res. 42 (5), 585-597 (2009).

Liu, Y., Ke, Zhuofeng, Cui, J.F., Chen, W.H., Ma, L., & Wang, B., Synthesis, inhibitory activities, and QSAR study of xanthone derivatives as alpha-glucosidase inhibitors. Bioorg. Med. Chem. 16 (15), 7185-7192 (2008).

Guo, Z., Ke, Zhuofeng, Phillips, D.L., & Zhao, C.Y., Intrinsic reaction coordinate analysis of the activation of CH4 by molybdenum atoms: A density functional theory study of the crossing seams of the potential energy surfaces. Organometallics 27 (2), 181-188 (2008).

Foley, N.A., Ke, Zhuofeng, Gunnoe, T.B., Cundari, T.R., & Petersen, J.L., Aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)(3)CEt}(NCMe)Ph. Organometallics 27 (13), 3007-3017 (2008).

Lin, X.F., Zhao, C.Y., Che, C.M., Ke, Zhuofeng, & Phillips, D.L., A DFT study on the mechanism of Rh-2(II,II)-catalyzed intramolecular amidation of carbamates. Chem. Asian J. 2 (9), 1101-1108 (2007).