2008

1.Cui, Y.; Ran, H.; Xie, D., VIBRATIONALLY AVERAGED POTENTIAL ENERGY SURFACES AND PREDICTED INFRARED SPECTRA OF THE He-(OCO)-O-18-C-13-O-18 AND He-(OCO)-O-16-C-13-O-16 COMPLEXES. Journal of Theoretical & Computational Chemistry 2008, 7 (4), 707-717.

2.Huang, W.; Lai, W.; Xie, D., First-principles study of decomposition of NH3 on Ir(100). Surface Science 2008, 602 (6), 1288-1294.

3.Huang, W.; Xie, D., Theoretical study of adsorption and dissociation of NH(3) on the Ir{110}(1x2) surface. Chinese Science Bulletin 2008, 53 (20), 3169-3172.

4.Huang, Z.; Yang, E.; Xie, D., An ab initio potential energy surface and vibrational energy levels of HXeI. Journal of Molecular Structure-Theochem 2008, 867 (1-3), 95-100.

5.Lai, W.; Huang, W.; Xie, D., A first-principles study of K adsorption on Pb(111). Physical Chemistry Chemical Physics 2008, 10 (12), 1669-1674.

6.Lai, W.; Lin, S. Y.; Xie, D.; Guo, H., Full-dimensional quantum dynamics of (A)over-tilde-state photodissociation of ammonia: Absorption spectra. Journal of Chemical Physics 2008, 129 (15).

7.Li, Z.; Wang, L.; Ran, H.; Xie, D.; Blinov, N.; Roy, P. N.; Guo, H., Path integral Monte Carlo study of CO2 solvation in He-4 clusters. Journal of Chemical Physics 2008, 128 (22).

8.Lin, S.; Xie, D.; Guo, H., Ab initio potential energy surfaces for both the ground ((X)over-tilde(1)A ') and excited ((A)over-tilde(1)A '') electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl. Journal of Chemical Physics 2008, 129 (15).

9.Lin, S. Y.; Guo, H.; Honvault, P.; Xu, C.; Xie, D., Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O+OH reaction using an ab initio potential energy surface. Journal of Chemical Physics 2008, 128 (1).

10.Lin, S. Y.; Sun, Z.; Guo, H.; Zhang, D. H.; Honvault, P.; Xie, D.; Leo, S.-Y., Fully Coriolis-coupled quantum studies of the H+O-2 (v(i)=0-2, j(i)=0,1) -> OH+O reaction on an accurate potential energy surface: Integral cross sections and rate constants. Journal of Physical Chemistry A 2008, 112 (4), 602-611.

11.Ping, X.; Zhu, Y.; Guo, Y.; Xue, Y.; Wang, L.; Feng, X.; Xie, D., Computational study on 1,1,3,3-tetramethylguanidine-catalyzed cyanosilylation mechanism of hypnone. Journal of Molecular Structure-Theochem 2008, 863 (1-3), 60-65.

12.Quan, D.; Herbst, E.; Millar, T. J.; Hassel, G. E.; Lin, S. Y.; Guo, H.; Honvault, P.; Xie, D., New theoretical results concerning the interstellar abundance of molecular oxygen. Astrophysical Journal 2008, 681 (2), 1318-1326.

13.Ran, H.; Xie, D., A new potential energy surface and predicted infrared spectra of He-CO2: Dependence on the antisymmetric stretch of CO2. Journal of Chemical Physics 2008, 128 (12).

14.Sun, Z.; Zhang, D. H.; Xu, C.; Zhou, S.; Xie, D.; Lendvay, G.; Lee, S.-Y.; Lin, Y.; Guo, H., State-to-State Dynamics of H + O-2 Reaction, Evidence for Nonstatistical Behavior. Journal of the American Chemical Society 2008, 130 (45), 14962-+.

15.Wang, X.; Dong, W.; Xiao, C.; Che, L.; Ren, Z.; Dai, D.; Wang, X.; Casavecchia, P.; Yang, X.; Jiang, B.; Xie, D.; Sun, Z.; Lee, S.-Y.; Zhang, D. H.; Werner, H.-J.; Alexander, M. H., The extent of non-Born-Oppenheimer coupling in the reaction of Cl(P-2) with para-H-2. Science 2008, 322 (5901), 573-576.

16.Zhou, S.; Xie, D.; Lin, S. Y.; Guo, H., A new ab initio potential-energy surface for NH(2), (X(2)A ''). and quantum studies of NH(2) vibrational spectrum and rate constant for the N((2)D)+ H(2)-> NH+H reaction (vol 128, art no 224316, 2008). Journal of Chemical Physics 2008, 129 (12).

17.Zhou, S.; Xie, D.; Lin, S. Y.; Guo, H., A new ab initio potential-energy surface for NH(2)(X(2)A '') and quantum studies of NH(2) vibrational spectrum and rate constant for the N((2)D)+H(2)-> NH+H reaction. Journal of Chemical Physics 2008, 128 (22).

18.Zhou, S.; Xie, D.; Xu, D.; Guo, H.; Field, R. W., Theoretical emission spectra of HNC((A)over-cap(1)A") on a new ab initio potential energy surface. Chemical Physics Letters 2008, 455 (4-6), 145-150.

19.Zhu, H.; Xie, D.-Q., Theoretical studies on vibrational frequencies and decomposition channels of HXeBr. Chemical Journal of Chinese Universities-Chinese 2008, 29 (1), 174-176.

20.Zhu, Y.-Q.; Guo, Y.; Xie, D.-Q., Theoretical investigation on rearrangement mechanism of 2-(2-methyiallyl)-3-(3-methylbnta-1, 2-dienyl) cyclohex-2-enone. Chemical Journal of Chinese Universities-Chinese 2008, 29 (2), 385-388.