2004 and before

1.Chen, J. X.; Zhu, H.; Xie, D. Q.; Yan, G. S., Ab initio potential energy surface and rovibrational spectra of Xe-N2O. Acta Chimica Sinica 2004, 62 (1), 5-9.

2.Li, H.; Xie, D. Q.; Guo, H., An ab initio potential energy surface and predissociative resonances of HArF. Journal of Chemical Physics 2004, 120 (9), 4273-4280.

3.Li, H.; Xie, D. Q.; Guo, H., An ab initio potential energy surface and vibrational states of MgH2(1(1)A '). Journal of Chemical Physics 2004, 121 (9), 4156-4163.

4.Lu, Y. H.; Xie, D. Q.; Yang, M. H.; Yan, G. S., An ab initio potential energy surface of Ne-LiH. Chemical Physics Letters 2000, 327 (5-6), 305-313.

5.Xie, D. Q.; Zeng, J., Hydrogen bonding and solvatochromatic shift of the lowest (1)(n, pi*) excitation of s-tetrazine in its hydrated clusters and dilute solutions. Journal of Computational Chemistry 2004, 25 (12), 1487-1494.

6.Yan, W. Z.; Xue, Y.; Zhu, H.; Zeng, J.; Xie, D. Q., A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3-hydroxy-2-mercaptopyridine and 2,3-dihydroxypyridine. Journal of Computational Chemistry 2004, 25 (15), 1833-1839.

7.Zeng, J.; Xie, D. Q., Hydrogen bonding and solvent effects on the lowest (1)(n, pi*) excitations of triazines in water. Journal of Computational Chemistry 2004, 25 (6), 813-822.

8.Zhang, D. H.; Xie, D. Q.; Yang, M. H.; Lee, S. Y., State-to-state integral cross section for the H+H2O -> H-2+OH abstraction reaction. Physical Review Letters 2002, 89 (28).

9.Zhang, H.; Xue, Y.; Xu, K. L.; Xie, D. Q.; Yan, G. S., Theoretical study on tautomerism and proton transfer of 2,4-dithiothymine. Acta Chimica Sinica 2003, 61 (12), 1926-1929.

10.Zhou, C.; Xie, D. Q.; Chen, R. Q.; Yan, G. S.; Guo, H.; Tyng, V.; Kellman, M. E., Quantum calculation of highly excited vibrational energy levels of CS2((X)over-tilde) on a new empirical potential energy surface and semiclassical analysis of 1 : 2 Fermi resonance. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 2002, 58 (4), 727-746

11.Zhou, Y. Z.; Xie, D. Q., Intermolecular potential energy surface and rovibrational spectra of the He-N2O complex from ab initio calculations. Journal of Chemical Physics 2004, 120 (18), 8575-8581.