变分多态密度泛函理论的发展及应用

21873036
2018
B0301.化学理论与方法
曲泽星
面上项目
副教授
吉林大学
65万元
DFT;Multistate;强关联;自洽场迭代;多参考方法;激发态
2019-01-01到2022-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450 期刊论文 Fu Zhiqiang;Yang Lili;Sun Dongru;Qu Zexing;Zhao Yufen;Gao Jiali;Wang Yong
2 Dearomatization of Benzenoid Arenes Triggered by Triplet Excited State Intramolecular Proton Transfer 期刊论文 Zhong-Jun Zhou;Ji-Long Zhang;Zexing Qu
3 Generation of Singlet Oxygen Catalyzed by Room Temperature Stable Anthraquinone Anion Radical 期刊论文 Xiaowei Duan;Zhong-Jun Zhou;Xuri Huang;Zexing Qu
4 多共振热激活延迟荧光过程的理论研究 期刊论文 张少秦;李美清;周中军;曲泽星
5 Minimal Active Space for Diradicals Using Multistate Density Functional Theory 期刊论文 Jingting Han;Ruoqi Zhao;Yujie Guo;Zexing Qu;Jiali Gao
6 Reactivities of singlet oxygen: open-shell or closed-shell? 期刊论文 Zexing Qu
7 Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations 期刊论文 Zexing Qu;Yingjin Ma
8 Top-Down Rational Engineering of Heteroatom-Doped Graphene Quantum Dots for Laser Desorption/Ionization Mass Spectrometry Detection and Imaging of Small Biomolecules 期刊论文 Zehui Jin;Meng Liu;Xiaodan Huang;Xuemeng Zhang;Zexing Qu;Jun-Jie Zhu;Qianhao Min
9 Theoretical study of the photochemical isomerization process of perfluoroaryltetrahedrane to perfluoroarylcyclobutadiene mediated by 9,10-dicyanoanthracene 期刊论文 Sheng Qi;Weng Hui;Feng Wei;Zhou Zhongjun;Huang Xuri;Qu Zexing;Zhang Tao
10 A self-consistent coulomb bath model using density fitting 期刊论文 Chen Xin;Qu Zexing;Suo Bingbing;Gao Jiali
11 Lack of the ESIPT band of aromatic ortho-aminoaldehyde derivatives triggered by N–H vibration 期刊论文 Zhongjun Zhou;Jilong Zhang;Zexing Qu
12 单重态氧气分子的电子结构排布 期刊论文 曲泽星
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