 | 2011 |
| 8 |  | Shuo Chai,
Shu-Hao Wen,
Jin-Dou Huang,
Ke-Li Han:
Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent.
Journal of Computational Chemistry 32(15): 3218-3225 (2011) |
| 7 |  | Guang-Yue Li,
Guang-Jiu Zhao,
Ke-Li Han,
Guo-Zhong He:
A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin.
Journal of Computational Chemistry 32(4): 668-674 (2011) |
| 2010 |
| 6 |  | Bin Li,
Tian-Shu Chu,
Ke-Li Han:
Non-Born-Oppenheimer dynamics calculations using the coherent switching with decay of mixing method.
Journal of Computational Chemistry 31(2): 362-370 (2010) |
| 5 |  | Guang-Yue Li,
Guang-Jiu Zhao,
Yu-Hui Liu,
Ke-Li Han,
Guo-Zhong He:
TD-DFT study on the sensing mechanism of a fluorescent chemosensor for fluoride: Excited-state proton transfer.
Journal of Computational Chemistry 31(8): 1759-1765 (2010) |
| 2009 |
| 4 |  | Li-Ping Ju,
Ke-Li Han,
John Z. H. Zhang:
Global dynamics and transition state theories: Comparative study of reaction rate constants for gas-phase chemical reactions.
Journal of Computational Chemistry 30(2): 305-316 (2009) |
| 2008 |
| 3 |  | Xiao-Jing Liu,
Chuan-Lu Yang,
Xiang Zhang,
Ke-Li Han,
Zi-Chao Tang:
Theoretical study on the structure and formation mechanism of [C6H5Mm]- (M-Ag, Au; m = 1-3).
Journal of Computational Chemistry 29(10): 1667-1674 (2008) |
| 2 |  | Guang-Jiu Zhao,
Ke-Li Han:
Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol.
Journal of Computational Chemistry 29(12): 2010-2017 (2008) |
| 2007 |
| 1 |  | Zi-Zhang Wei,
Bu-Tong Li,
Hong-Xing Zhang,
Chia-Chung Sun,
Ke-Li Han:
A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method.
Journal of Computational Chemistry 28(2): 467-477 (2007) |