2005

1.Guo, Y.; Xue, Y.; Xie, D. Q.; Yan, G. S., DFT study of molecular structure and vibrational spectrum of strychnine. Chemical Journal of Chinese Universities-Chinese 2005, 26 (9), 1686-1689.

2.Li, H.; Xie, D. Q.; Guo, H., A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X-1 Sigma(+)(g)). Journal of Chemical Physics 2005, 122 (14).

3.Wang, J.; Li, H.; Mei, Y. J.; Lou, B. S.; Xu, D. G.; Xie, D. Q.; Guo, H.; Wang, W., Direct, facile aldehyde and ketone alpha-selenenylation reactions promoted by L-prolinamide and pyrrolidine sulfonamide organocatalysts. Journal of Organic Chemistry 2005, 70 (14), 5678-5687.

4.Wu, Y.; Xue, Y.; Xie, D. Q.; Yan, G. S., A computational study on the mechanism for the chemical fixation of nitric oxide leading to 1,2,3-oxadiazole 3-oxide. Journal of Organic Chemistry 2005, 70 (13), 5045-5054.

5.Xie, D. Q.; Xu, D. G.; Zhang, L. D.; Guo, H., Theoretical study of general base-catalyzed hydrolysis of aryl esters and implications for enzymatic reactions. Journal of Physical Chemistry B 2005, 109 (11), 5259-5266.

6.Xie, D. Q.; Zeng, J., Electronic excitations of green fluorescent proteins: Protonation states of chromophore model compound in solutions. Journal of Computational Chemistry 2005, 26 (14), 1487-1496.

7.Xie, D. Q.; Zhou, Y. Z.; Xu, D. G.; Guo, H., Solvent effect on concertedness of the transition state in the hydrolysis of p-nitrophenyl acetate. Organic Letters 2005, 7 (11), 2093-2095.

8.Xu, C. X.; Xie, D. Q.; Zhang, D. H.; Lin, S. Y.; Guo, H., A new ab initio potential-energy surface of HO2(X(2)A '') and quantum studies of HO2 vibrational spectrum and rate constants for the H+O-2 <-> O+OH reactions. Journal of Chemical Physics 2005, 122 (24).

9.Xu, D. G.; Zhou, Y. Z.; Xie, D. Q.; Guo, H., Antibiotic binding to monozinc CphA beta-lactamase from Aeromonas hydropila: Quantum mechanical/molecular mechanical and density functional theory studies. Journal of Medicinal Chemistry 2005, 48 (21), 6679-6689.

10.Xue, Y.; Zhang, H.; Xie, D. Q.; Yan, G. S., Density functional calculation and Monte Carlo simulation of solvating effect of tautomerism and proton transfer of 2-amino-2-imidazoline. Chemical Journal of Chinese Universities-Chinese 2005, 26 (5), 907-911.

11.Zhang, H.; Xue, Y.; Xie, D. Q.; Yan, G. S., Ab initio calculation and Monte Carlo simulation on tautomerism and proton transfer of 2-hydroxyimidazole in gas phase and water. Acta Chimica Sinica 2005, 63 (9), 791-796.

12.Zhang, L. D.; Xie, D. Q.; Xu, D. G.; Guo, H., Reactivity of metaphosphate and thiometaphosphate in water: A DFT study. Journal of Physical Chemistry A 2005, 109 (49), 11295-11303.

13.Zhou, Y. Z.; Xie, D. Q., Three-dimensional ab initio potential-energy surface and rovibrational spectra of the H-2-Kr complex. Journal of Chemical Physics 2005, 123 (13).

14.Zhou, Y. Z.; Xie, D. Q., Ab initio intermolecular potential energy surface, bound states, and microwave spectra for the van der Waals complex Ne-HCCCN. Journal of Chemical Physics 2005, 122 (17).

15.Zhu, H.; Zhou, Y. Z.; Xie, D. Q., Ab initio intermolecular potential-energy surface and microwave spectra for the Ne-OCS complex. Journal of Chemical Physics 2005, 122 (23).