非天然碱基及碱基对的光物理和光化学机理的理论研究

22003043
2020
B0301.化学理论与方法
刘向洋
青年科学基金项目
副研究员
四川师范大学
24万元
非天然碱基;光物理;光化学;激发态;非绝热
2021-01-01到2023-12-31
  • 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 Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr3@MoS2 van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter 期刊论文 Xu Dong-Hui;Liu Jun-Feng;Wan Xu-Jiang;Liu Xiang-Yang;Cui Ganglong;Li Laicai
2 Solvent effects on the photoinduced charge separation dynamics of directly linked zinc phthalocyanine-perylenediimide dyads: a nonadiabatic dynamics simulation with an optimally tuned screened range-separated hybrid functional 期刊论文 Liu Shuai;Liu Sha-Sha;Tang Xiao-Mei;Liu Xiang-Yang;Yang Jia-Jia;Cui Ganglong;Li Laicai
3 Generalized Ab Initio Nonadiabatic Dynamics Simulation Methods from Molecular to Extended Systems 期刊论文 Xie Bin-Bin;Jia Pei-Ke;Wang Ke-Xin;Chen Wen-Kai;Liu Xiang-Yang;Cui Ganglong
4 Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations 期刊论文 Xie Bin-Bin;Tang Xiu-Fang;Liu Xiang-Yang;Chang Xue-Ping;Cui Ganglong
5 "On-The-Fly" Non-Adiabatic Dynamics Simulations on Photoinduced Ring-Closing Reaction of a Nucleoside-Based Diarylethene Photoswitch 期刊论文 Xu Dong-Hui;Li Laicai;Liu Xiang-Yang;Cui Ganglong
6 Non-negligible roles of charge transfer excitons in ultrafast excitation energy transfer dynamics of a double-walled carbon nanotube 期刊论文 Xie Rui-Fang;Zhang Jing-Bin;Wu Yang;Li Laicai;Liu Xiang-Yang;Cui Ganglong
7 Ultrafast Exciton Delocalization and Localization Dynamics of a Perylene Bisimide Quadruple pi-Stack: a Nonadiabatic Dynamics Simulation 期刊论文 Zhang Shuang;Zeng Ya-Ping;Wan Xu-Jiang;Xu Dong-Hui;Liu Xiang-Yang;Cui Ganglong;Li Laicai
8 Theoretical insights into the photophysics of an unnatural base Z: A MS‐CASPT2 investigation 期刊论文 Chen Xin-Rui;Jiang Wen-Jun;Guo Qian-Hong;Liu Xiang-Yang;Cui Ganglnog;Li laicai
9 Ultrafast Charge Transfer in a Nonfullerene All-Small-Molecule Organic Solar Cell: a Nonadiabatic Dynamics Simulation with Optimally Tuned Range-Separated Functional 期刊论文 Mao Dan;Chen Xin-Rui;Li Dong-Heng;Liu Xiang-Yang;Cui Ganglong;Li Laicai
10 Multiple Photoisomerization Pathways of the Green Fluorescent Protein Chromophore in a Reversibly Photoswitchable Fluorescent Protein: Insights from Quantum Mechanics/Molecular Mechanics Simulations 期刊论文 Zhu Yun-Hua;Liu Xin-Xin;Fang Qiu;Liu Xiang-Yang;Fang Wei-Hai;Cui Ganglong
11 Nonadiabatic Dynamics Simulations for Photoinduced Processes in Molecules and Semiconductors: Methodologies and Applications 期刊论文 Liu Xiang-Yang;Chen Wen-Kai;Fang Wei-Hai;Cui Ganglong
12 Solvent Effects on Excited-State Relaxation Dynamics of Paddle-Wheel BODIPY-Hexaoxatriphenylene Conjugates: Insights from Non-adiabatic Dynamics Simulations 期刊论文 Chen Wen-Kai;Cui Ganglong;Liu Xiang-Yang
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