2007

1.Guo, Y.; Zhu, Y.; Xue, Y.; Xie, D., A theoretical investigation on the geometry and vibrational spectra of 10,10,2,6,5-pentamethyl-1-hydroxychroman: A model of alpha-tocopherol. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 2007, 68 (5), 1287-1295.

2.Honvault, P.; Lin, S. Y.; Xie, D.; Guo, H., Differential and integral cross sections for the H+O-2 -> OH+O combustion reaction. Journal of Physical Chemistry A 2007, 111 (25), 5349-5352.

3.Huang, W.; Lai, W.; Xie, D., A DFT investigation of sulfur adsorption on Ir(100). Journal of Theoretical & Computational Chemistry 2007, 6 (1), 177-185.

4.Huang, Z.; Xie, D.; Zhu, H., Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl. Science in China Series B-Chemistry 2007, 50 (1), 7-10.

5.Lai, W.; Ran, H.; Xie, D., First-principles study of adsorption of CN on Cu(111). Journal of Theoretical & Computational Chemistry 2007, 6 (3), 523-529.

6.Ran, H.; Xie, D.; Guo, H., Theoretical studies of (CB2)-B-1 absorption spectra of SO2 isotoporners. Chemical Physics Letters 2007, 439 (4-6), 280-283.

7.Ran, H.; Zhou, Y.; Xie, D., Five-dimensional ab initio potential energy surface and predicted infrared spectra of H-2-CO2 van der Waals complexes. Journal of Chemical Physics 2007, 126 (20).

8.Wang, C.; Xu, D.; Zhang, L.; Xie, D.; Guo, H., Molecular dynamics and density functional studies of substrate binding and catalysis of arginine deiminase. Journal of Physical Chemistry B 2007, 111 (12), 3267-3273.

9.Xie, D.; Ran, H.; Zhou, Y., Potential energy surfaces and predicted infrared spectra for van der Waals complexes: dependence on one intramolecular vibrational coordinate. International Reviews in Physical Chemistry 2007, 26 (3), 487-520.

10.Xie, D.; Xu, C.; Ho, T.-S.; Rabitz, H., Global analytical potential energy surfaces for HO2((X)over-tilde(2)A '') based on high-level ab initio calculations. Journal of Chemical Physics 2007, 126 (7).

11.Xu, C.; Jiang, B.; Xie, D.; Farantos, S. C.; Lin, S. Y.; Guo, H., Analysis of the HO2 vibrational spectrum on an accurate ab initio potential energy surface. Journal of Physical Chemistry A 2007, 111 (41), 10353-10361.

12.Xu, C.; Xie, D.; Honvault, P.; Lin, S. Y.; Guo, H., Rate constant for OH((2)Pi)+O(P-3)-> H(S-2)+O-2((3)Sigma(-)(g)) reaction on an improved ab initio potential energy surface and implications for the interstellar oxygen problem. Journal of Chemical Physics 2007, 127 (2).

13.Yan, W.; Zhang, L.; Xie, D.; Zeng, J., Electronic excitations of green fluorescent proteins: Modeling solvatochromatic shifts of red fluorescent protein chromophore model compound in aqueous solutions. Journal of Physical Chemistry B 2007, 111 (50), 14055-14063.

14.Yang, X.; Xie, D.; Zhang, D., Dynamical resonance in F+H-2 chemical reaction and rotational excitation effect. Chinese Science Bulletin 2007, 52 (8), 1009-1012.

15.Zhang, L.; Xie, D.; Xu, D.; Guo, H., Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate. Chemical Communications 2007, (16), 1638-1640.

16.Zhu, Y.; Guo, Y.; Xie, D., Theoretical investigation on the GaCl3-Catalyzed ring-closing metathesis reaction of N-2,3-butadienyl-2-propynyl-1-amine: Three-membered ring versus four-membered ring mechanism. Journal of Physical Chemistry A 2007, 111 (38), 9387-9392.

17.Zhu, Y.; Guo, Y.; Zhang, L.; Xie, D., A computational investigation on the sequential rearrangement mechanism of 2-allyl-2,4,5-hexatrienaldehyde involving 1,5 -hydrogen migration and 8 pi-electrocyclization. Journal of Computational Chemistry 2007, 28 (13), 2164-2169.