姓名：曹军，学历学位：博士研究生 ，职称：副教授

电子邮箱：caojunbnu@mail.bnu.edu.cn

研究方向：量子与计算化学、太阳能光化学与光催化

科研项目

佛山市博士后基金，“硫代碱基衍生物三线态生成及后续化学反应机理的理论模拟”，获批2020.05，30万元，主持，在研。

论文成果

1. Min Xie, Shuang-xiao Ren, Die Hu, Ji-meng Zhong, Jie Luo, Yin Tan,Yan-ping Li, Li-ping Si and Jun Cao*, The impact of the chalcogen-substitution element and initial spectroscopic state on excited-state relaxation pathways in nucleobase photosensitizers: a combination of static and dynamic studies. Phys.Chem.Chem.Phys. 25, 27756-27765 (2023). 

2. HUANG Jie-Fen, CHEN Yi-Hao, LIANG Zhen-Hua, ZHENG Sheng-Run, CAO Jun. Structure and Properties of a Cd(II) Metal-organic Framework Based on a Newly Designed Heterotopic Tripodal N-Donor Ligand. Chin. J. Struct. Chem., 2022, 41(2), 2202073-2202078.

3. Jun Cao*, Dong-Chu Chen,“Excited-state relaxation mechanism of potential UVA-activated phototherapy molecules: trajectory surface hopping simulations of both 4-thiothymine and 2,4-dithiothymine”Phys.Chem.Chem.Phys. 22, 10924-10933 (2020).

4. Jun Cao*, Dong-Chu Chen, “Disulfide bond photochemistry: the effects of higher excited states and different molecular geometries on disulfide bond cleavage” Phys.Chem.Chem.Phys. 21, 4176-4183 (2019).

5. Jun-Xin Duan, Yun Zhou, Zhi-Zhong Xie, Tao-Lei Sun and Jun Cao*, “Incorporating spin–orbit effects into surface hopping dynamics using the diagonal representation: a linear-response time-dependent density functional theory implementation with applications to 2-thiouracil.” Phys. Chem. Chem. Phys. 20, 15445 (2018).