Ab initio studies for the photodissociation mechanism of hydroxyacetone. - Yong Wu 002; Daiqian Xie; Ying Xue 001 (J. Comput. Chem., 2003)

Theoretical studies for structures and energetics of RgnN2O (RgHe, Ne, Ar) clusters. - Hua Zhu; Daiqian Xie; Guosen Yan (J. Comput. Chem., 2003)

Hydrogen bonding and solvatochromatic shift of the lowest 1(n, *) excitation of s-tetrazine in its hydrated clusters and dilute solutions. - Daiqian Xie; Jun Zeng (J. Comput. Chem., 2004)

A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3-hydroxy-2-mercaptopyridine and 2, 3-dihydroxypyridine. - Weizhong Yan; Ying Xue 001; Hua Zhu; Jun Zeng; Daiqian Xie (J. Comput. Chem., 2004)

Hydrogen bonding and solvent effects on the lowest 1(n, *) excitations of triazines in water. - Jun Zeng; Daiqian Xie (J. Comput. Chem., 2004)

Electronic excitations of green fluorescent proteins: Protonation states of chromophore model compound in solutions. - Daiqian Xie; Jun Zeng (J. Comput. Chem., 2005)

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. - Ying Xue 001; Chan Kyung Kim; Yong Guo; Daiqian Xie; Guosen Yan (J. Comput. Chem., 2005)

Ab initio potential energy surface and predicted microwave spectra for ArOCS dimer and structures of ArnOCS (n = 2-14) clusters. - Hua Zhu; Yong Guo; Ying Xue 001; Daiqian Xie (J. Comput. Chem., 2006)

A computational investigation on the sequential rearrangement mechanism of 2-allyl-2, 4, 5-hexatrienaldehyde involving [1, 5]-hydrogen migration and 8pi-electrocyclization. - Yuanqiang Zhu; Yong Guo; Lidong Zhang; Daiqian Xie (J. Comput. Chem., 2007)

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. - Yong Wu 002; Lu Jin; Ying Xue 001; Daiqian Xie; Chan Kyung Kim; Yong Guo; Guosen Yan (J. Comput. Chem., 2008)

N2O in small para-hydrogen clusters: Structures and energetics. - Hua Zhu; Daiqian Xie (J. Comput. Chem., 2009)

New ab initio potential energy surfaces for both the ground (X̃1A′) and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl. - Sen Lin; Daiqian Xie (J. Comput. Chem., 2011)

Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies. - Xuemei Wang; Shanshan Wu; Dingguo Xu; Daiqian Xie; Hua Guo (J. Chem. Inf. Model., 2011)

Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H2. - Dongzheng Yang; Xixi Hu 002; Daiqian Xie (J. Comput. Chem., 2019)