Y. Mo, L. Song, Y. Lin, M. Liu, Z. Cao, W. Wu, Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings. J. Chem. Theory Comput., 2012, 8, 800-805.

Y. Li, Z. Deng, X. Xu, H. Wu, Z. Cao, Q. Wang, Methanol triggered ligand flip isomerization in a binuclear copper(I) complex and the luminescence response. Chem. Commun, 2011, 47, 9179-9181.

B. Wang, Z. Cao, Acid-Catalyzed Reactions of Twisted Amides in Water Solution: Competition between Hydration and Hydrolysis. Chem. Eur. J., 2011, 17, 11919-11929.

B. Wang, Z. Cao, Hydration of Carbonyl Groups: The Labile H3O+ Ion as an Intermediate Modulated by the Surrounding Water Molecules.Angew. Chem. Int. Ed., 2011, 50, 3266-3270.

R. Wu, S. Wang, N. Zhou, Z. Cao, Y. Zhang, A Proton-Shuttle Reaction Mechanism for Histone Deacetylase 8 and the Catalytic Role of Metal Ions.J. Am. Chem. Soc., 2010, 132, 9471-9479.

B. Liu, H. Xie, H.J. Wang, L.Q. Wu, Q.Y. Zhao, J.X. Chen, T.B. Wen, Z.X. Cao, and H.P. Xia, Selective Synthesis of Osmanaphthalene and Osmanaphthalyne via Intramolecular C-H Activation. Angew. Chem. Int. Ed., 2009, 48, 5461-5464.

B. Liu, H. Wang, H. Xie, B. Zeng, J. Chen, J. Tao, T. Wen, Z. Cao, and H. Xia, Osmapyridine and Osmapyridinium from a Formal [4+2] Cycloaddition Reaction. Angew. Chem. Int. Ed., 2009, 48, 5430-5434.

R. Wu, H. Xie, Z. Cao, R. Mo, Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase.J. Am. Chem. Soc., 2008, 130, 7022-7031.

C. Zhang, W. Sun, Z. Cao. Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons.J. Am. Chem. Soc., 2008, 130, 5638-5639.

Z. Cao, YR. Mo, Computational Characterization of the Elusive C-Cluster of Carbon Monoxide Dehydrogenase. J. Theor. Comput. Chem., 2008, 7, 473-484.

HJ Xie, RB Wu, ZH Zhou, Z. Cao, Exploring the interstitial atom in the FeMo cofactor of nitrogenase: Insights from QM and QM/MM calculations. J. Phys. Chem. B., 2008, 112, 11435-11439.

RB Wu, Z. Cao, QM/MM Study of Catalytic Methyl Transfer by the N5-Glutamine SAM-Dependent Methyltransferase and Its Inhibition by the Nitrogen Analogue of Coenzyme. J. Comput. Chem., 2008, 29, 350-357.

HJ Xie, RB, Wu, F. Xia, Z. Cao, Effects of Electron Attachment on C5'-O5' and C1'-N1 Bond Cleavages of Pyrimidine Nucleotides: A Theoretical Study. J. Comput. Chem., 2008, 29, 2025-2032.

Z. Cao, Y. Mo, W. Thiel, Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insights from QM and QM/MM Calculations. Angew.Chem. Int. Ed., 2007, 46, 6811-6815.

F. Xia, Z. Cao, Reaction Mechanisms for C-O Bond Coupling from Pt₄CH₂⁺ and O₂: A Relativistic Density Functional Study. Organometallics, 2007, 26, 6076-6081.

X. Chen, XF Xu, Z.Cao, Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway. J. Phy. Chem. A, 2007, 111, 9255-9262.

XF Xu, Z. Cao, Q. Zhang, What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory. J. Phys. Chem. A, 2007, 111, 5775-5783.

XF Xu, Z. Cao, Q. Zhang, Computational Characterization of Low-Lying States and Intramolecular Charge Transfers in N-Phenylpyrrole and the Planar Rigidized Fluorazene. J．Phys. Chem. A, 2006, 110, 1740.

F. Xia, Z. Cao, Relativistic DFT studies of dehydrogenation of methane by Pt cationic clusters: cooperative effect of bimetallic clusters. J. Phys. Chem. A, 2006, 110, 10078-10083.

F. Xia, J. Chen, Z. Cao, Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH₂⁺ (M=Cu, Ag, Au, Pt) toward NH₃. Chem. Phys. Letters, 2006, 418, 386.

F. Xia, J. Chen, K. Zeng, Z. Cao, Density Functional Characterization of Reactions of Bimetallic Carbenes PtMCH₂⁺(M=Pt,Au) With NH₃ In the Gas Phase. Organometallics, 2005, 24, 1845-1851.

Z. Cao, Q. Zhang, Effects of Chain Length and Au Spin-Orbit Coupling on ³(ππ^*) Emission from Bridging C_n^2- Units: Theoretical Characterization of Spin-Forbidden Radiative Transitions in Metal-Capped One-Dimensional Carbon Chains H₃PAu(C≡C)_nAuPH₃. Chem. Eur. J., 2004, 10, 1920.

Z. Cao, Q. Zhang, S. D. Peyerimhoff, Theoretical Characterization of Photoisomerization Channels of Dimethylpyridines on the Singlet and Triplet Potential Energy Surfaces. Chem. Eur. J., 2001, 7, 1927-1935.

Z. Cao,, M. B. Hall, Modeling the Active Sites in Metalloenzymes. 3. Density Functional Calculations of [Fe]-Hydrogenase: Vibrational Frequencies of the Redox States and Reaction Mechanism at the Diiron Active Center. 2001, J. Am. Chem. Soc., 123, 3734-3742.