| 期刊 | 发表数量 | 主要作者的发表数量 |
| Journal of the American Chemical Society | 3 | 3 |
| Nature Chemistry | 1 | 1 |
| CCS Chemistry | 1 | 1 |
| Journal of Chemical Theory and Computation | 1 | 1 |
| Science | 1 | 0 |
| Physical Review Letters | 1 | 0 |
| Angew. Chem. Int. Ed. | 1 | 0 |
| Journal of Chemical Physics | 35 | 19 |
| Journal of Physical Chemistry A | 22 | 16 |
| Journal of Physical Chemistry Letters | 7 | 5 |
| International Reviews in Physical | 1 | 1 |
| Journal of Molecular Structure | 1 | 1 |
| Physical Chemistry Chemical Physics | 23 | 21 |
| Molecular Catalysis | 1 | 1 |
| Journal of Organic Chemistry | 1 | 1 |
| Chemical Physics Letters | 2 | 1 |
| Computational and Theoretical Chemistry | 3 | 2 |
| Symmetry | 1 | 1 |
| Chinese Journal of Chemical Physics | 5 | 5 |
| Theoretical Chemistry Accounts | 4 | 1 |
| Acta Chimica Sinica | 2 | 1 |
| Molecular Physics | 1 | 1 |
| International Journal of Chemical Kinetics | 1 | 1 |
| Chemical Research and Application | 1 | 1 |
| ACS Omega | 1 | 1 |
| Journal of Physical Chemistry B | 1 | 0 |
| RSC Advances | 1 | 0 |
| Chemical Engineering Journal | 1 | 0 |
| Acta Physico-Chimica Sinic | 1 | 0 |
| Chemical Research and Application | 1 | 0 |
12. “Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface”, Changjian Xie, Jun Li, Daiqian Xie*, Hua Guo*, Journal of Chemical Physics, 2012, 137, 024308.
11. “Kinetic study of the formation of triphenylene from the condensation of C12H10 + C6H5”, Shao-Zhuan Xiong, Jun Li, Jing-Bo Wang, Ze-Rong Li*, Xiang-Yuan Li*, Computational and Theoretical Chemistry, 2012, 985, 1-7.
10. “Quasi-classical trajectory study of the HO+CO→H+CO2 reaction on a new ab initio based potential energy surface”, Jun Li, Changjian Xie, Jianyi Ma, Yimin Wang, Richard Dawes, Daiqian Xie, Joel M. Bowman and Hua Guo*, Journal of Physical Chemistry A, 2012, 116, 5057-5067.
9. “Communication: A chemically accurate global potential energy surface for the HO+CO→H+CO2 reaction”, Jun Li, Yimin Wang, Bin Jiang, Jianyi Ma, Richard Dawes, Daiqian Xie, Joel M. Bowman, and Hua Guo*, Journal of Chemical Physics, 2012, 136, 041103
8. “Investigations on the kinetics for the reaction class of hydrogen abstractions from substituted cyclohexane by hydrogen atom”, Su-Chuan Wang, Jun Li, Quan Zhu*, Ze-Rong Li, Xiang-Yuan Li, Acta Chimica Sinica, 2012, 20, 585-590.
7. “Computational study of the reaction mechanism of the methylperoxy self-reaction”, Yan-ni Liang, Jun Li, Quan-De Wang, Fan Wang*, Xiang-Yuan Li, Journal of Physical Chemistry A, 2011, 115, 13534-13541.
6. “A theoretical search for stable bent and linear structures of low-lying electronic states of titanium dioxide (TiO2) molecule”, Chih-Kai Lin*, Jun Li, Zhe-Yan Tu, Xiang-Yuan Li, Michitoshi Hayashi, Sheng-Hsien Lin, RSC Advances, 2011, 1, 1228-1236.
5. “Experiment and kinetics simulation on the pyrolysis of n-decane”, Yi Jiao, Jun Li, Jing-Bo Wang, Jian-Li Wang, Quan Zhu, Yao-Qiang Chen*, Xiang-Yuan Li*, Acta Physico-Chimica Sinica, 2011, 27, 1061-1067.
4. “Unimolecular decomposition mechanism of vinyl alcohol by computational study”, Ju-Xiang Shao, Chun-Ming Gong, Xiang-Yuan Li*, Jun Li, Theoretical Chemistry Accounts, 2011, 128, 341-348.
3. “Symmetry forbidden vibronic spectra and internal conversion in benzene”, Jun Li, Chih-Kai Lin*, Xiang-Yuan Li*, Chao-Yuan Zhu, Sheng-Hsien Lin, Physical Chemistry Chemical Physics, 2010, 12, 14967–14976.