Xie D - Search Results

1

A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3-hydroxy-2-mercaptopyridine and 2,3-dihydroxypyridine.

Yan W, Xue Y, Zhu H, Zeng J, Xie D. Yan W, et al. Among authors: xie d. J Comput Chem. 2004 Nov 30;25(15):1833-9. doi: 10.1002/jcc.20123. J Comput Chem. 2004. PMID: 15389746

2

Density functional theory study on fundamental vibrational spectra of disilyl iodide and its isotopomer.

Xu X, Xie D, Xue Y, Yan G. Xu X, et al. Among authors: xie d. Spectrochim Acta A Mol Biomol Spectrosc. 2000 Feb 15;56(3):567-74. doi: 10.1016/s1386-1425(99)00155-9. Spectrochim Acta A Mol Biomol Spectrosc. 2000. PMID: 10794471

3

Density functional theory studies on tautomeric stability and infrared spectra of 2-chloroadenine.

Xue Y, Xu D, Xie D, Yan G. Xue Y, et al. Among authors: xie d. Spectrochim Acta A Mol Biomol Spectrosc. 2000 Sep;56A(10):1929-38. doi: 10.1016/s1386-1425(00)00252-3. Spectrochim Acta A Mol Biomol Spectrosc. 2000. PMID: 10989885

4

Density functional theory studies on the structures and vibrational spectra of 3,6-dichlorocarbazole and 3,6-dibromocarbazole.

Xiao H, Xie D, Xue Y. Xiao H, et al. Among authors: xie d. Spectrochim Acta A Mol Biomol Spectrosc. 2002 Aug;58(10):2227-35. doi: 10.1016/s1386-1425(01)00694-1. Spectrochim Acta A Mol Biomol Spectrosc. 2002. PMID: 12212748

5

Ab initio studies for the photodissociation mechanism of hydroxyacetone.

Wu Y, Xie D, Xue Y. Wu Y, et al. Among authors: xie d. J Comput Chem. 2003 Jun;24(8):931-8. doi: 10.1002/jcc.10264. J Comput Chem. 2003. PMID: 12720313

6

Theoretical studies for structures and energetics of Rgn-N2O (Rg=He, Ne, Ar) clusters.

Zhu H, Xie D, Yan G. Zhu H, et al. Among authors: xie d. J Comput Chem. 2003 Nov 30;24(15):1839-45. doi: 10.1002/jcc.10347. J Comput Chem. 2003. PMID: 14515366

7

Hydrogen bonding and solvent effects on the lowest 1(n, pi*) excitations of triazines in water.

Zeng J, Xie D. Zeng J, et al. Among authors: xie d. J Comput Chem. 2004 Apr 30;25(6):813-22. doi: 10.1002/jcc.20017. J Comput Chem. 2004. PMID: 15011253

8

Hydrogen bonding and solvatochromatic shift of the lowest 1(n, pi*) excitation of s-tetrazine in its hydrated clusters and dilute solutions.

Xie D, Zeng J. Xie D, et al. J Comput Chem. 2004 Sep;25(12):1487-94. doi: 10.1002/jcc.20074. J Comput Chem. 2004. PMID: 15224392

9

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water.

Xue Y, Kim CK, Guo Y, Xie DQ, Yan GS. Xue Y, et al. J Comput Chem. 2005 Jul 30;26(10):994-1005. doi: 10.1002/jcc.20243. J Comput Chem. 2005. PMID: 15880803

10

A computational study on the mechanism for the chemical fixation of nitric oxide leading to 1,2,3-oxadiazole 3-oxide.

Wu Y, Xue Y, Xie D, Yan G. Wu Y, et al. Among authors: xie d. J Org Chem. 2005 Jun 24;70(13):5045-54. doi: 10.1021/jo0503005. J Org Chem. 2005. PMID: 15960504

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