刘峰毅 教授（博士生导师）

毕业学校：北京化工大学（博士）；瑞典Lund大学（博士后）；日本京都大学（博士后）

电     话：029-81530858

电子邮箱：FengyiLiu@snnu.edu.cn

研究方向：理论与计算化学；理论光化学

讲授课程：物理化学、胶体与界面化学、统计热力学基础、魅力科学

人个简介：

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。

讲授《结构化学》、《量子化学基础》等课程。

基金项目

国家自然科学基金面上项目（21873060），2019.01-2022.12

国家自然科学基金面上项目（21473107），2015.01-2018.12

陕西师范大学科研启动基金，2013

欢迎心怀梦想、有志于从事理论与计算化学研究的同学报考本组硕博士研究生!

欢迎优秀本科生来本课题组开展探索性研究！

详见：https://www.x-mol.com/groups/fengyiliu (中文|English)

代表性成果：

1. 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.  

2. 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.  

3. 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 .

4. 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.

5. Gong, Qianqian; Li, Yazhen; Liu, Fengyi*.

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

6. 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.

7. 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.

8. 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.

9. 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.

10. 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.

11. 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.

12. 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.

13. 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.

14. 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.

15. 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.

16. 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

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