2009

1.Chen, R.; Zhu, H.; Xie, D.; Yan, G., Theoretical prediction of the noble gas complexes HeAuF and NeAuF. Science in China Series B-Chemistry 2009, 52 (11), 1987-1990.

2.Cui, Y.; Ran, H.; Xie, D., A new potential energy surface and predicted infrared spectra of the Ar-CO2 van der Waals complex. Journal of Chemical Physics 2009, 130 (22).

3.Ke, Z.; Wang, S.; Xie, D.; Zhang, Y., Born-Oppenheimer ab Initio QM/MM Molecular Dynamics Simulations of the Hydrolysis Reaction Catalyzed by Protein Arginine Deiminase 4. Journal of Physical Chemistry B 2009, 113 (52), 16705-16710.

4.Ke, Z.; Zhou, Y.; Hu, P.; Wang, S.; Xie, D.; Zhang, Y., Active Site Cysteine Is Protonated in the PAD4 Michaelis Complex: Evidence from Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations. Journal of Physical Chemistry B 2009, 113 (38), 12750-12758.

5.Li, Z.; Xie, D.; Sun, Z.; Zhang, D. H.; Lin, S. Y.; Guo, H., NH(X-3 Sigma)+H/D(S-2)-> H(S-2) plus NH/ND(X-3 Sigma) exchange reactions: State-to-state quantum scattering and applicability of statistical model. Journal of Chemical Physics 2009, 131 (12).

6.Lin, S.; Xie, D.; Guo, H., Ab Initio Potential Energy Surfaces for the Ground ((X)over-tilde(1)A ') and Excited ((A)over-tilde(1)A '') Electronic States of HGeBr and the Absorption and Emission Spectra of HGeBr/DGeBr. Journal of Physical Chemistry A 2009, 113 (26), 7314-7321.

7.Lin, S. Y.; Guo, H.; Lendvay, G.; Xie, D., Effects of reactant rotational excitation on H + O-2 -> OH plus O reaction rate constant: quantum wave packet, quasi-classical trajectory and phase space theory calculations. Physical Chemistry Chemical Physics 2009, 11 (23), 4715-4721.

8.Ping, X.; Guo, Y.; Zhu, H.; Xue, Y.; Xie, D., THEORETICAL STUDY ON THE STRUCTURE TRANSFORMATIONS OF CRYPTOTANSHINONE AND TANSHINONE I WITH HYDRION OR HYDROXIDE ION. Journal of Theoretical & Computational Chemistry 2009, 8 (2), 203-213.

9.Smith, G. K.; Ke, Z.; Hengge, A. C.; Xu, D.; Xie, D.; Guo, H., Active-Site Dynamics of SpvC Virulence Factor from Salmonella typhimurium and Density Functional Theory Study of Phosphothreonine Lyase Catalysis. Journal of Physical Chemistry B 2009, 113 (46), 15327-15333.

10.Xia, F.; Zhu, H.; Xue, Y.; Guo, Y.; Xie, D., Theoretical Study on Reaction Pathways for Methanolysis of 3-Methyl Cyclic Ethylene Phosphate. Acta Chimica Sinica 2009, 67 (9), 937-944.

11.Yan, W.; Xie, D.; Zeng, J., PROTONATION STATES AND CONFORMATIONAL FLEXIBILITY OF THE RED FLUORESCENT PROTEIN CHROMOPHORE. Journal of Theoretical & Computational Chemistry 2009, 8 (6), 1117-1129.

12.Yan, W.; Xie, D.; Zeng, J., The 559-to-600 nm shift observed in red fluorescent protein eqFP611 is attributed to cis-trans isomerization of the chromophore in an anionic protein pocket. Physical Chemistry Chemical Physics 2009, 11 (29), 6042-6050.

13.Zhou, S.; Li, Z.; Xie, D.; Lin, S. Y.; Guo, H., An ab initio global potential-energy surface for NH2(A(2)A(')) and vibrational spectrum of the Renner-Teller A(2)A(')-X(2)A(') system. Journal of Chemical Physics 2009, 130 (18).

14.Zhu, H.; Xie, D., N2O in Small Para-Hydrogen Clusters: Structures and Energetics. Journal of Computational Chemistry 2009, 30 (6), 841-846.