“A Proton-Shuttle Reaction Mechanism for Histone Deacetylase 8 and the Catalytic Role of Metal Ions ”, R.-B. Wu, S.-L. Wang, N.-J. Zhou, Z.-X. Cao, Y.-K. Zhang*, J. Am. Chem. Soc. 2010, 132, 9471-9479.
“A Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab Initio QM/MM Molecular Dynamics Study ”, R.-B. Wu, P. Hu, S.-L. Wang, Z.-X. Cao, Y.-K. Zhang*, J. Chem. Theory Comput. 2010, 6, 337-343.
“Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations”, S.-B. Tang, Z.-X. Cao*, Phys. Chem. Chem. Phys. 2010, 12, 32313-2320.
“Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n=2-7) ”, J.-L. Zhang, X.-G. Guo, Z.-X. Cao*, Int. J. Mass Spectr. 2010, 290, 113-119.
“Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations”, S.-B. Tang, Z.-X. Cao*, Chem. Phys. Lett. 2010, 488, 67-72
“Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations”, S.-B. Tang, Z.-X. Cao*, J. Chem. Phys. 2009, 131, 144307
“Selective Synthesis of Osmanaphthalene and Osmanaphthalyne via Intramolecular C-H Activation”, B. Liu, H.-J. Xie, H.-J. Wang, L.-Q. Wang, Q.-Y. Zhao, J.-X. Chen, T.-B. Wen, Z.-X. Cao*, H.-P. Xia*, Angew. Chem. Int. Ed. 2009, 48, 5461-5464.
“Osmapyridine and Osmapyridinium from a Formal [4+2] Cycloaddition Reaction”, B. Liu, H.-J. Wang, H.-J .Xie, B.-R. Zeng, J.-X. Chen, J. Tao, T.-B. Wen, Z.-X. Cao, H.-P. Xia*, Angew. Chem. Int. Ed. 2009, 48, 5430-5434.
“Theoretical study on the dual fluorescence of 2-(4-cyanophenyl)-N,N-dimethylaminoethane and its deactivation pathway”, X. Chen, Y. Zhao, Z.-X. Cao*, J. Chem. Phys. 2009, 130, 144307
“Functional Role of Asp160 and the Deprotonation Mechanism of Ammonium in the Escherichia coli Ammonia Channel Protein AmtB”, Y.C. Lin, Z.X. Cao*, Y.R. Mo*, J. Phys. Chem. B 2009, 113, 4922-4929
“Broad Substrate Specificity and Catalytic Mechanism of Pseudomonas stutzeri L-Rhamnose Isomerase: Insights from QM/MM Molecular Dynamics Simulations”, R.-B. Wu, H.-J. Xie, Y.-R. Mo*, Z.-X. Cao*, J. Phys. Chem. A 2009, 113, 11595-11603
“Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study”, J.-L. Zhang, X.-G. Guo, Z.-X. Cao*, J. Chem. Phys. 2009, 131, 144307
“Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase”, R.-B. Wu, H.-J. Xie, Z.-X. Cao*, Y.-R. Mo, J. Am. Chem. Soc. 2008, 130, 7022-7031.
“Exploring the interstitial atom in the FeMo cofactor of nitrogenase: Insights from QM and QM/MM calculations”, H.-J. Xie, R.-B. Wu, Z.-H. Zhou, Z.-X. Cao*, J. Phys. Chem. B 2008, 112, 11435-11439
“Effects of Electron Attachment on C5'-O5' and C1'-N1 Bond Cleavages of Pyrimidine Nucleotides: A Theoretical Study”, H.-J. Xie, R.-B. Wu, F. Xia, Z.-X. Cao*, J. Comput. Chem. 2008, 29, 2025-2032
“Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons”, C.-J. Zhang, W.-X. Sun, Z.-X. Cao*, J. Am. Chem. Soc. 2008, 130, 5638-5639
“QM/MM Study of Catalytic Methyl Transfer by the N5-Glutamine SAM-Dependent Methyltransferase and Its Inhibition by the Nitrogen Analogue of Coenzyme”, R.-B. Wu, Z.-X. Cao*, J. Comput. Chem. 2008, 29, 350-357.
“What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory”, X.-F. Xu, Z.-X. Cao*, Q.-E. Zhang, J. Phys. Chem. A 2007, 111, 5775-5783.
“Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway”, X. Chen, X.-F. Xu, Z.-X. Cao*, J. Phys. Chem. A 2007, 111, 9255-9262.
“Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insights from QM and QM/MM Calculations”, Z.-X. Cao*, Y.-R. Mo*, W. Thiel, Angew. Chem. Int. Ed.. 2007, 46, 6811-6815
