个人简介
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.、Chem. Rev.、J. Chem. Theory Comput.和 J. Phys. Chem. A/B等国际著名刊物发表学术论文20余篇。
讲授《结构化学》、《量子化学基础》等课程。
主持国家自然科学基金面上项目（21473107），2015.01-2018.12 主持陕西师范大学科研启动基金，2013
课题组主页：http://www.escience.cn/people/fengyiliu
欢迎有志于从事科学研究、热爱理论与计算化学的同学报考本课题组的研究生，欢迎优秀本科生来本课题组开展探索性研究！
代表性成果
1. L.W. Chung, W. M. C. Sameera, R. Ramozzi, A. J. Page,M. Hatanaka, G. P. Petrova, T. V. Harris, X. Li, Z. F. Ke, Fengyi Liu, H.B. Li, L.N. Ding, and K. Morokuma, The ONIOM Method and Its Applications, Chem. Rev. 2015, ASAP (open-access).
2. Fengyi Liu, Keiji Morokuma*, Multiple Pathways for Primary Step of Spiropyran Photochromic Reaction: A CASPT2//CASSCF Study, J. Am. Chem. Soc., 2013, 135,10693–10702.
3. Fengyi Liu, Yuki Kurashige, Takeshi Yanai, KeijiMorokuma*, Multireference Ab Initio Density Matrix renormalization Group (DMRG)-CASSCF and -CASPT2 Study on the Photochromic Ring-Opening of Spiropyran, J. Chem. Theory Comput., 2013, 9,4462–4469.
4. Fengyi Liu, Keiji Morokuma*, 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.
5. Fengyi Liu, Yajun Liu*, Luca De Vico, Roland Lindh*, Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone, J. Am. Chem. Soc., 2009, 131, 6181-6188 .
6. Fengyi Liu*, Yajun Liu*, Luca De Vico, Roland Lindh, A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation, Chem. Phys. Lett., 2009, 484, 69-75.
7. Fengyi Liu, Lingpeng Meng, Zheng Sun, Shijun Zheng*, Insights into the Mechanism of BN Generation via Boron Triazide Precursor: A Theoretical Study, J. Phys. Chem. A, 2006, 110, 10591-10600.
8. Fengyi Liu, Lingpeng Meng*, Shijun Zheng, Small Fullerenes with BN Belts: a Density Functional Theory Investigation, J. Phys. Chem. B, 2006, 110, 6666-6672.
9. Miho Isegawa, Fengyi Liu, Satoshi Maeda and KeijiMorokuma*, Ab Initio Reaction Pathways for Photodissociation and Isomerization of Nitromethane on Four Singlet Potential Energy Surfaces with Three Roaming Paths. J. Chem. Phys.2014, 140, 244310.
10. Wen Piao, Satoru Tsuda, Yuji Tanaka, Satoshi Maeda, Fengyi Liu, Shodai Takahashi, Yu Kushida, Toru Komatsu, Tasuku Ueno, Takuya Terai, Toru Nakazawa, Masanobu Uchiyama, KeijiMorokuma, Tetsuo Nagano, Kenjiro Hanaoka*,Development of a New Class of Azo-based Fluorescence Probes to Detect Different Levels of Hypoxia. Angew. Chem. Int. Ed., 2013, 52, 13028–13032.
