A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method. - Zi-Zhang Wei; Bu-Tong Li; Hong-Xing Zhang; Chia-Chung Sun; Ke-Li Han (J. Comput. Chem., 2007)

Theoretical study on the structure and formation mechanism of [C6H5Mm]- (M-Ag, Au; m = 1-3). - Xiao-Jing Liu; Chuan-Lu Yang; Xiang Zhang; Ke-Li Han; Zichao Tang (J. Comput. Chem., 2008)

Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol. - Guang-Jiu Zhao; Ke-Li Han (J. Comput. Chem., 2008)

Global dynamics and transition state theories: Comparative study of reaction rate constants for gas-phase chemical reactions. - Li-Ping Ju; Ke-Li Han; John Z. H. Zhang (J. Comput. Chem., 2009)

Non-Born-Oppenheimer dynamics calculations using the coherent switching with decay of mixing method. - Bin Li; Tian-Shu Chu; Ke-Li Han (J. Comput. Chem., 2010)

TD-DFT study on the sensing mechanism of a fluorescent chemosensor for fluoride: Excited-state proton transfer. - Guang-Yue Li; Guang-Jiu Zhao; Yu-Hui Liu; Ke-Li Han; Guo-Zhong He (J. Comput. Chem., 2010)

Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent. - Shuo Chai; Shu-Hao Wen; Jin-Dou Huang; Ke-Li Han (J. Comput. Chem., 2011)

A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin. - Guang-Yue Li; Guang-Jiu Zhao; Ke-Li Han; Guo-Zhong He (J. Comput. Chem., 2011)

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. - Xueqin Pang; Ke-Li Han; Qiang Cui (J. Comput. Chem., 2013)

The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory. - Panwang Zhou; Jianyong Liu; Ke-Li Han; Guo-Zhong He (J. Comput. Chem., 2014)