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Journal Articles
- 2014
[j10]Panwang Zhou
, Jianyong Liu, Ke-Li Han, Guo-Zhong He:
The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory. J. Comput. Chem. 35(2): 109-120 (2014)- 2013
- [j9]Xueqin Pang, Ke-Li Han, Qiang Cui:
A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family. J. Comput. Chem. 34(19): 1620-1635 (2013) - 2011
- [j8]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. J. Comput. Chem. 32(4): 668-674 (2011) - [j7]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. J. Comput. Chem. 32(15): 3218-3225 (2011) - 2010
- [j6]Bin Li, Tian-Shu Chu, Ke-Li Han:
Non-Born-Oppenheimer dynamics calculations using the coherent switching with decay of mixing method. J. Comput. Chem. 31(2): 362-370 (2010) - [j5]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. J. Comput. Chem. 31(8): 1759-1765 (2010) - 2009
- [j4]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. J. Comput. Chem. 30(2): 305-316 (2009) - 2008
- [j3]Xiao-Jing Liu, Chuan-Lu Yang, Xiang Zhang, Ke-Li Han, Zichao Tang:
Theoretical study on the structure and formation mechanism of [C6H5Mm]- (M-Ag, Au; m = 1-3). J. Comput. Chem. 29(10): 1667-1674 (2008) - [j2]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. J. Comput. Chem. 29(12): 2010-2017 (2008) - 2007
- [j1]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. J. Comput. Chem. 28(2): 467-477 (2007)
Coauthor Index
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