唑类分子光异构的电子结构计算和非绝热动力学模拟
序号 | 标题 | 类型 | 作者 |
---|---|---|---|
1 | Internal conversion and intersystem crossing in a,b-enones: a combination of electronic structure calculations and dynamics simulations | 期刊论文 | Jun Cao;Zhi-Zhong Xie |
2 | 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 | 期刊论文 | Jun-Xin Duan;Yun Zhou;Zhi-Zhong Xie;Tao-Lei Sun;Jun Cao |
3 | Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study | 期刊论文 | Jun Cao;Zhi-Zhong Xie;Xiaodong Yu |
4 | The position of the N atom in the pentacyclic ring of heterocyclic molecules affects the excited-state decay: a case study of isothiazole and thiazole | 期刊论文 | Jun Cao |
5 | A theoretical study of the excited-state decay of acylhydrazones. | 期刊论文 | Jun Cao |