从事计算光化学领域的研究，主要采用多参考态从头算方法和含时密度泛函理论等研究分子激发态的光化学和光物理过程及其应用。研究兴趣包括（1）光驱动分子马达和分子开关的理论研究与设计；（2）化学与生物发光机制；（3）荧光染料的发光与淬灭机制等。
2006年博士毕业于北京化工大学。2007年9月至2009年8月在瑞典Lund大学理论化学系从事博士后研究，2009年9月至2013年12月在日本京都大学福井谦一纪念研究中心任CREST博士研究员，合作导师分别为Roland Lindh和Keiji Morokuma教授。近年来先后在J. Am. Chem. Soc.、Angew. Chem.、J. Phys. Chem. Lett.、J. Chem. Theory Comput.和 J. Phys. Chem. A/B/C 等国际刊物发表学术论文50余篇。
(1) 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.
(2) 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.
(3) 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.
(4) 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.
(5) 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.
(6) 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.
(7) 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.
(8) 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.
(9) 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.
(10) 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
