Research Fields

1. 理论及计算光化学

2. 化学发光与生物发光理论模拟

3. 电子结构计算及反应机理研究

4. 非绝热动力学模拟

Paper

No entries were found.
Paper Name Author Publication/Completion Time Magazine Name
Three S0/S1 Conical Intersections Control Electron-Transfer-Catalyzed Chemiluminescence of 1,2-Dioxetanedione Yue, Ling; Liu, Ya-Jun 2021-05-18 Journal of Chemical Theory and Computation
Mechanistic Investigation on Chemiluminescent Formaldehyde Probes Pi, Shuang-Qi; Li, Quan-Song; Yue, Ling; Liu, Ya-Jun 2020-11-03 Chemistry – A European Journal
Mechanistic Insight into pH-Dependent Luminol Chemiluminescence in Aqueous Solution Yue, Ling; Liu, Yi-Tong 2020-08-11 The Journal of Physical Chemistry B
Quantum yields of singlet and triplet chemiexcitation of dimethyl 1,2-dioxetane: ab initio nonadiabatic molecular dynamic simulations Yue, Ling; Yu, Le; Xu, Chao; Zhu, Chao-Yuan; Liu, Ya-Jun 2020-04-20 Physical Chemistry Chemical Physics
Two Conical Intersections Control Luminol Chemiluminescence Yue, L.; Liu, Y.-J. 2019-02-04 Journal of Chemical Theory and Computation
轨线面跳跃方法模拟有机过氧化物化学发光原理及关键问题 岳岭, 刘亚军 2018-09-04 高等学校化学学报
Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: Cis-trans azobenzene photoisomerization Yue, L.; Liu, Y.-J.; Zhu, C. Y. 2018-08-28 Physical Chemistry Chemical Physics
QM/MM Investigations on the Bioluminescent Decomposition of Coelenterazine Dioxetanone in Obelin Ling Yue 2018-08-07 Chemical Research in Chinese Universities
Photochemistry of the Simplest Criegee Intermediate, CH2OO: Photoisomerization Channel toward Dioxirane Revealed by CASPT2 Calculations and Trajectory Surface-Hopping Dynamics Li, Y.; Gong, Q.; Yue, L.; Wang, W.; Liu, F. 2018-02-08 The Journal of Physical Chemistry Letters
Effective Zeeman splitting in bent lateral heterojunctions of graphene and hexagonal boron nitride: A new mechanism towards half-metallicity Yue, L.; Seifert, G.; Chang, K.; Zhang, D.-B. 2017-11-06 Physical Review B
Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation Gan, Y.; Yue, L.; Guo, X.; Zhu, C.; Cao, Z. 2017-04-13 Physical Chemistry Chemical Physics
Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis↔Trans Azobenzene Photoisomerization Yue, L.; Yu, L.; Xu, C.; Lei, Y.; Liu, Y.; Zhu, C. 2017-02-18 ChemPhysChem
Gold Nanoparticles Modify the Photophysical and Photochemical Properties of 6-Thioguanine: Preventing DNA Oxidative Damage Wang, R.; Yue, L.; Yu, Y.; Zou, X.; Song, D.; Liu, K.; Liu, Y.; Su, H. 2016-06-13 The Journal of Physical Chemistry C
Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches Deping Hu, Jing Huang, Yu Xie, Ling Yue, Xuhui Zhuang, Zhenggan 2015-10-23 Chemical Physics
Effective blocking of the molecular aggregation of novel truxene-based emitters with spirobifluorene and electron-donating moieties for furnishing highly efficient non-doped blue-emitting OLEDs Yao, C.; Yu, Y.; Yang, X.; Zhang, H.; Huang, Z.; Xu, X.; Zhou, G.; Yue, L.; Wu, 2015-05-06 Journal of Materials Chemistry C
The Theoretical Estimation of the Bioluminescent Efficiency of the Firefly via a Nonadiabatic Molecular Dynamics Simulation Yue, L.; Lan, Z.; Liu, Y.-J. 2015-01-03 The Journal of Physical Chemistry Letters
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Science Project

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Project number Project name Project origin Start time Roles Project kind
21503156 鲁米诺化学发光机理的理论研究 国家自然科学基金项目 2016-1~2050-1 负责人 Vertical project
2015M572544 过氧草酸酯化学发光机理的理论研究 中国博士后基金 2016-1~2018-10 负责人 Vertical project