Ke-Li Han

Publication Activity (10 Years)

Years Active: 2007-2014
Publications (10 Years): 0

Top Topics

Protein Families

Theoretical Basis

Top Venues

J. Comput. Chem.

Publications

Panwang Zhou, Jianyong Liu, Ke-Li Han, Guo-Zhong He
-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory. J. Comput. Chem. 35 (2) (2014)
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) (2013)
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) (2011)
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) (2011)
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) (2010)
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) (2010)
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) (2009)
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) (2008)
Xiao-Jing Liu, Chuan-Lu Yang, Xiang Zhang, Ke-Li Han, Zi-Chao Tang
= 1-3). J. Comput. Chem. 29 (10) (2008)
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) (2007)