代表论文

1. Makroni, Lily; Hynniewta, Shemphang; Muthiah, Balaganesh; Wang, Wenliang; Chandra, Asit*; Liu, Fengyi*
   Quantum chemical insights into the atmospheric reactions of CH₂FCH₂OH with OH radical, fate of CH₂FC• HOH radical and ozone formation potential
   Atmos. Environ. 2021, 249, 118247.
2.  Makroni, Lily; Bidisha, Baidy; Wang, Wenliang; Liu, Fengyi*; Chandra, Asit*

   Atmospheric Chemistry of CHF₂CF₂OCH₂CF₃: Reactions with Cl atoms, Fate of CHF₂CF₂OC*HCF₃ Radical, Formation of OH radical and Criegee Intermediate 
   Atmos. Environ. 2020, 242, 117805.  

3. Wang, Gang;  Li, Yazhen; Song, Tingting; Shang, Congdi; Yang, Jiawei; Makroni, Lily; Fang, Yu; Liu, Fengyi*

   Fluorescence Toggling Mechanism of Photochromic Phenylhydrazones: N-N Single Bond Rotation-Assisting E/Z Photoisomerization Differs from Imine 
   J. Phys. Chem. A 2020, 124, 6411–6419.  

4. Li, Yazhen; Gong, Qianqian; Yang, Jiawei; Feng, Qianqian; Song, Tingting; Wang, Wenliang; Liu, Fengyi*

   Hydrogen Bond, Ring Tension and π-Conjugation Effects: Methyl and Vinyl Substitutions Dramatically Change the Photodynamics of Criegee Intermediate [2020 PCCP HOT Articles]
   Phys. Chem. Chem. Phys. 2020, 22, 15295-15302 . 

5. Miao, Rong; Wang, Dan; Xiao, Jianliang; Ma, Jiani; Xue, Dong*; Liu, Fengyi*; Fang, Yu*
   Halogen bonding matters: visible light-induced photoredox catalyst-free aryl radical formation and its applications
   Phys. Chem. Chem. Phys. 2020, 22, 10212-10218.
6. Gong, Qianqian; Li, Yazhen; Liu, Fengyi*. 

   Trajectory surface-hopping dynamics of light-driven imine switches 
   Chem. Phys. Lett. 2020, 137506.

7. 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.

8. 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 [HOT paper]
   Chem. Eur. J. 2019, 25, 4194–4201.

9.  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.

10. 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. 

11.  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.

12.   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.

13.  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.

14.  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.

15. 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.

16.  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. 

17. 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