个人简历

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） \r
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40余篇。\r
讲授《结构化学》、《量子化学基础》等课程。

研究领域

"""""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。\r
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。"

近期论文

Photochemistry of the Simplest Criegee Intermediate, CH2OO: Photoisomerization Channel toward Dioxirane Revealed by CASPT2 Calculations and Trajectory Surface-Hopping Dynamics\r
Li, Yazhen; Gong, Qianqian; Yue, Ling; Wang, Wenliang*; Liu, Fengyi*. J. Phys. Chem. Lett.: 2018 ,9 ,978-981 \r
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Combining the Advantages of Alkene and Azo E-Z Photoisomerizations? Mechanistic Insights into Ketoimine Photo Switches\r
Su, Qingqing; Li, Yuanying; Wang, Bin; Liu, Minjuan; Wang, Hongjuan; Wang, Wenliang; Liu Fengyi*. J. Phys. Chem. A: March 16, 2017 ,121 (13) ,2588–2596 \r
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Tuning of energetics and reaction mechanism of water-assisted intramolecular proton transfer of 7-azaindole by external electric field applied in various directions: a TD-DFT study\r
Li, Yazhen; Li, Yuanying; Su, Qingqing; Wang, Bin; Guo, Ni; Fengyi Liu*. Theoretical Chemistry Accounts: 2017 ,136(2) ,27\r
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Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study\r
Li, Yuanying; Liu, Fengyi*; Wang, Bin; Su, Qingqing; Wang, Wenliang*; Morokuma, Keiji*. The Journal of Chemical Physics: 2016 ,145(24) ,244311\r
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Exploring the Mechanism of Fluorescence Quenching and Aggregation-Induced Emission of a Phenylethylene Derivative by QM (CASSCF and TDDFT) and ONIOM (QM:MM) Calculations\r
Wang, Bin; Wang, Xiaojuan; Wang, Wenliang; Liu, Fengyi*. The Journal of Physical Chemistry C: 2016 ,120(38) ,21850--21857\r
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Multiple pathways for the primary step of the spiropyran photochromic reaction: a CASPT2//CASSCF study\r
Liu, Fengyi and Morokuma, Keiji. Journal of the American Chemical Society: 2013 ,135(29) ,10693--10702\r
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Multireference Ab initio density matrix renormalization group (DMRG)-CASSCF and DMRG-CASPT2 study on the photochromic ring opening of spiropyran\r
Liu, Fengyi; Kurashige, Yuki; Yanai, Takeshi; Morokuma, Keiji. Journal of Chemical Theory and Computation: 2013 ,9(10) ,4462--4469\r
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Computational study on the working mechanism of a stilbene light-driven molecular rotary motor: Sloped minimal energy path and unidirectional nonadiabatic photoisomerization\r
Liu, Fengyi and Morokuma, Keiji. Journal of the American Chemical Society: 2012 ,134(10) ,4864--4876\r
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Theoretical study of the chemiluminescent decomposition of dioxetanone\r
Liu, Fengyi; Liu, Yajun; De Vico, Luca; Lindh, Roland. Journal of the American Chemical Society: 2009 ,131(17) ,6181--6188\r
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The ONIOM Method and Its Applications\r
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. Chemical reviews: 2015 下载全文\r
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A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation\r
Liu, Fengyi; Liu, Yajun; De Vico, Luca; Lindh, Roland. Chemical Physics Letters: 2009 ,484(1) ,69--75\r
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Kinetic and mechanistic investigations of the thermal decomposition of methyl-substituted cycloalkyl radicals\r
Chen, Long; Wang, Wenliang; Wang, Weina; Li, Chunying; Liu, Fengyi et al. RSC Advances: 2015 ,5(36) ,28044--28053\r
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Density functional theory study on the reaction of triazol-3-one with nitronium: direct nitration versus acidic group-induced nitration\r
Wang, Kuan; Chen, Jian-Gang; Wang, Bozhou; Liu, Fengyi; Liu, Zhao-Tie; Liu, Zhong-Wen; Wang, Wenliang; Jiang, Jinqiang; Hao, Zhengping; Lu, Jian. RSC Advances: 2015 ,5(32) ,25183--25191\r
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Complete active space second order perturbation theory (CASPT2) study of N (2D)+ H2O reaction paths on D1 and D0 potential energy surfaces: Direct and roaming pathways\r
Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji. The Journal of chemical physics: 2014 ,141(15) ,154303\r
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Development of Azo-Based Fluorescent Probes to Detect Different Levels of Hypoxia\r
Piao, Wen; Tsuda, Satoru; Tanaka, Yuji; Maeda, Satoshi; Liu, Fengyi; Takahashi, Shodai; Kushida, Yu; Komatsu, Toru; Ueno, Tasuku; Terai, Takuya; others. Angewandte Chemie International Edition: 2013 ,52(49) ,13028--13032\r
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Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths\r
Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji. The Journal of chemical physics: 2014 ,140(24) ,244310\r
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Initial reaction of HfO 2 atomic layer deposition on silicon surfaces with different oxygen levels: A density functional theory study\r
Ren, Jie; Liu, Feng-Yi; Zhang, Ya-Tong; Zhang, David Wei. Thin solid films: 2007 ,515(11) ,4702--4708\r
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On the optical properties of thiophene oligomers: configuration interaction study on their ground (S 0) and first singlet excited (S 1) states\r
Liu, Fengyi; Zuo, Ping; Meng, Lingpeng; Zheng, Shijun. Journal of Molecular Structure: THEOCHEM: 2005 ,726(1) ,161--169\r
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Reaction of AgN3 with SOCl2: evidence for the formation of thionyl azide, SO (N3) 2\r
Xiaoqing, Zeng; Fengyi, Liu; Qiao, Sun; Maofa, Ge; Jianping, Zhang; Xicheng, Ai; Lingpeng, Meng; Shijun, Zheng; Dianxun, Wang. Inorganic chemistry: 2004 ,43(16) ,4799--4801\r
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Conformational and electrostatic potential study of the benztropine analogs at the dopamine transporter\r
Fengyi, Liu; Boli, Liu; Zhaoxing, Meng; Shijun, Zheng. Journal of Molecular Structure: THEOCHEM: 2004 ,712(1) ,207--214