Daiqian Xie
Orcid: 0000-0001-7185-7085
According to our database1,
Daiqian Xie
authored at least 14 papers
between 2003 and 2019.
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Bibliography
2019
Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H2.
J. Comput. Chem., 2019
2011
Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies.
J. Chem. Inf. Model., 2011
New <i>ab initio</i> potential energy surfaces for both the ground (X̃<sup>1</sup>A′) and excited (Ã<sup>1</sup>A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl.
J. Comput. Chem., 2011
2009
J. Comput. Chem., 2009
2008
Theoretical study on the hydrolysis mechanism of <i>N</i>, <i>N</i>-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: Water-assisted mechanism and cluster-continuum model.
J. Comput. Chem., 2008
2007
A computational investigation on the sequential rearrangement mechanism of 2-allyl-2, 4, 5-hexatrienaldehyde involving [1, 5]-hydrogen migration and 8pi-electrocyclization.
J. Comput. Chem., 2007
2006
Ab initio potential energy surface and predicted microwave spectra for ArOCS dimer and structures of ArnOCS (n = 2-14) clusters.
J. Comput. Chem., 2006
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.
J. Comput. Chem., 2005
Electronic excitations of green fluorescent proteins: Protonation states of chromophore model compound in solutions.
J. Comput. Chem., 2005
2004
Hydrogen bonding and solvent effects on the lowest 1(n, *) excitations of triazines in water.
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.
J. Comput. Chem., 2004
Hydrogen bonding and solvatochromatic shift of the lowest 1(n, *) excitation of s-tetrazine in its hydrated clusters and dilute solutions.
J. Comput. Chem., 2004
2003
J. Comput. Chem., 2003
J. Comput. Chem., 2003