2009 |
10 | EE | Hua Zhu,
Daiqian Xie:
N2O in small para-hydrogen clusters: Structures and energetics.
Journal of Computational Chemistry 30(6): 841-846 (2009) |
2008 |
9 | EE | Yong Wu,
Lu Jin,
Ying Xue,
Daiqian Xie,
Chan Kyung Kim,
Yong Guo,
Guosen Yan:
Theoretical study on the hydrolysis mechanism of N, N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: Water-assisted mechanism and cluster-continuum model.
Journal of Computational Chemistry 29(8): 1222-1232 (2008) |
2007 |
8 | EE | Yuanqiang Zhu,
Yong Guo,
Lidong Zhang,
Daiqian Xie:
A computational investigation on the sequential rearrangement mechanism of 2-allyl-2, 4, 5-hexatrienaldehyde involving [1, 5]-hydrogen migration and 8pi-electrocyclization.
Journal of Computational Chemistry 28(13): 2164-2169 (2007) |
2006 |
7 | EE | Hua Zhu,
Yong Guo,
Ying Xue,
Daiqian Xie:
Ab initio potential energy surface and predicted microwave spectra for ArOCS dimer and structures of ArnOCS (n = 2-14) clusters.
Journal of Computational Chemistry 27(9): 1045-1053 (2006) |
2005 |
6 | EE | Ying Xue,
Chan Kyung Kim,
Yong Guo,
Daiqian Xie,
Guosen Yan:
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.
Journal of Computational Chemistry 26(10): 994-1005 (2005) |
5 | EE | Daiqian Xie,
Jun Zeng:
Electronic excitations of green fluorescent proteins: Protonation states of chromophore model compound in solutions.
Journal of Computational Chemistry 26(14): 1487-1496 (2005) |
2004 |
4 | EE | Daiqian Xie,
Jun Zeng:
Hydrogen bonding and solvatochromatic shift of the lowest 1(n, *) excitation of s-tetrazine in its hydrated clusters and dilute solutions.
Journal of Computational Chemistry 25(12): 1487-1495 (2004) |
3 | EE | Jun Zeng,
Daiqian Xie:
Hydrogen bonding and solvent effects on the lowest 1(n, *) excitations of triazines in water.
Journal of Computational Chemistry 25(6): 813-822 (2004) |
2003 |
2 | EE | Hua Zhu,
Daiqian Xie,
Guosen Yan:
Theoretical studies for structures and energetics of RgnN2O (RgHe, Ne, Ar) clusters.
Journal of Computational Chemistry 24(15): 1839-1845 (2003) |
1 | EE | Yong Wu,
Daiqian Xie,
Ying Xue:
Ab initio studies for the photodissociation mechanism of hydroxyacetone.
Journal of Computational Chemistry 24(8): 931-938 (2003) |