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成果及论文

代表性论文

  1. Wang, Hongjuan;  Gong, Qianqian; Wang, Gang; Dang, Jingshuang; Liu, Fengyi*. 

    Deciphering the Mechanism of Aggregation-Induced Emission of a Quinazolinone Derivative Displaying Excited-State Intramolecular Proton-Transfer Properties: A QM, QM/MM, and MD Study 
    J. Chem. Theory Comput. 2019, 15, 5440-5447.

  2. Li, Yuangying; Wang, Wenliang; Liu, Fengyi*. 

    Exploring the Mechanism of a Chiral N ‐Alkyl Imine‐Based Light‐Driven Molecular Rotary Motor at MS‐CASPT2//CASSCF and MS‐CASPT2//(TD) DFT Levels 
    Chem. Eur. J. 2019, 25, 4194–4201.

  3.  Li, Yazhen; Gong, Qianqian; Yue, Ling; Wang, Wenliang*; Liu, Fengyi*.
    Photochemistry of the Simplest Criegee Intermediate, CH2OO: Photoisomerization Channel toward Dioxirane Revealed by CASPT2 Calculations and Trajectory Surface-Hopping Dynamics 
    J. Phys. Chem. Lett. 2018, 9, 978–981.

  4. Su, Qingqing; Li, Yuanying; Wang, Bin; Liu, Minjuan; Wang, Hongjuan; Wang, Wenliang; Liu Fengyi*.
    Combining the Advantages of Alkene and Azo E-Z Photoisomerizations? Mechanistic Insights into Ketoimine Photo Switches
    J. Phys. Chem. A 2017, 121, 2588–2596. 

  5.  Li, Yuanying; Liu, Fengyi*; Wang, Bin; Su, Qingqing; Wang, Wenliang*; Morokuma, Keiji*.
    Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study
    J. Chem. Phys. 2016, 145, 244311.

  6.   Wang, Bin; Wang, Xiaojuan; Wang, Wenliang; Liu, Fengyi*.
    Exploring the Mechanism of Fluorescence Quenching and Aggregation-Induced Emission of a Phenylethylene Derivative by QM (CASSCF and TDDFT) and ONIOM (QM:MM) Calculations
    J. Phys. Chem. C 2016, 120, 21850–21857.

  7.  Liu, Fengyi, Morokuma, Keiji*.
    Multiple pathways for the primary step of the spiropyran photochromic reaction: a CASPT2//CASSCF study
    J. Am. Chem. Soc. 2013, 135, 10693–10702.

  8.  Liu, Fengyi; Kurashige, Yuki; Yanai, Takeshi; Morokuma, Keiji*.
    Multireference Ab initio density matrix renormalization group (DMRG)-CASSCF and DMRG-CASPT2 study on the photochromic ring opening of spiropyran
    J. Chem. Theory. Comput. 2013, 9, 4462–4469.

  9. Liu, Fengyi and Morokuma, Keiji*.
    Computational study on the working mechanism of a stilbene light-driven molecular rotary motor: Sloped minimal energy path and unidirectional nonadiabatic photoisomerization
    J. Am. Chem. Soc. 2012, 134, 4864–4876.

  10.  Liu, Fengyi; Liu, Yajun*; De Vico, Luca; Lindh, Roland*.
    Theoretical study of the chemiluminescent decomposition of dioxetanone
    J. Am. Chem. Soc. 2009, 131, 6181–6188. 

  11. Chung, Lung Wa; Sameera, WMC; Ramozzi, Romain; Page, Alister J; Hatanaka, Miho; Petrova, Galina P; Harris, Travis V; Li, Xin; Ke, Zhuofeng; Liu, Fengyi; et al.
    The ONIOM Method and Its Applications 
    Chem. Rev. 2015, 115 (12),  5678–5796