H. J. Xie.; Z. X. Cao, Electron attachment to the DNA bases adenine and guanine and dehydrogenation of their anionic derivatives: Density functional study, Int. J. Quant. Chem. 2007. 107, 1261-1269.
H. J. Xie.; F, Xia..; Z. X. Cao, Density functional study toward understanding dehydrogenation of the adenine-thymine base pair and its anion, J. Phys. Chem. A. 2007, 111, 4384-4390.
F, Xia.;H. J. Xie.;Z. X. Cao, A Density Functional Theory Investigation of Deoxynucleosides:Proton Affinities and Electrophilic Reactive Sites, Int. J. Quant. Chem. 2008,108, 57-65..
H. J. Xie.; R. B. Wu.; F, Xia.; Z. X. Cao, Effects of Electron Attachment on C5'-O5' and C1'-N1 Bond of Cleavages Pyrimidine Nucleotides: A Theoretical Study. J. Comput. Chem. 2008, 29,2025.
R. B. Wu.; H. J. Xie.; Z. X. Cao.; Y. R. Mo, Combined QM/MM Study on the Reversible Isomerization of Glucose and Fructose Catalyzed by Pyrococcus furiosus Phosphoglucose Isomerase (PfPGI). J. Am. Chem. Soc. 2008, 130, 7022-7031.
H.J.Xie.; R.B.Wu.; Z.H.Zhou.;Z.X.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
B. Liu.; H. J. Xie.; H.J.Wang.; L.Q.Wu.; J.X.Chen.; T.B.Went.; Z.X.Cao.; H.P.Xia. Synthesis and Characterization of Stable Osmafurans, Osmanaphthalyne and Bisosmanaphthalene from 1-phenylprop-2-yn-1-ol.2008.J.Am.Chem.Soc.Submitted.
H.J.Xie.; R.B.Wu.; Z.X.Cao. Computational Characterization of Reactive Intermediates of Carbon Monoxide Dehydrogenase. 2008, J. Phys. Chem. B. Submitted.
