Institute of High Performance Computing


People: Vibrant & Dynamic Culture



Material Science & Engineering (MSE)

Dr. ZHAO Li Li

Dr. ZHAO Li Li

Research Interests:

  • Catalyst design in silico
  • Computational study of catalytic mechanisms of organic reactions
  • Computational design of molecules with novel electronic structures/chemical bonding 
  • Reaction mechanism of biomass conversion


  • Master & Ph.D. Graduate University of Chinese Academy of Sciences 2007-2012
  • Bachelor Henan University 2003-2007

Published Journals/ Articles:


    • Lili Zhao, Fang Huang, Gang Lu, Zhi-Xiang Wang, and Paul von Ragué Schleyer Why the Mechanisms of Digermyne and Distannyne Reactions with H2 Differ so Greatly J. Am. Chem. Soc. 2012, 8856-8868.
    • Lili Zhao, Wen Mingwei, and Zhi-Xiang Wang. Reaction Mechanism of Phosphine-Catalyzed [4+2] Annulations between α-Alkylallenoates and Activated Alkenes: A Computational Study Eur. J. org. Chem. 2012, 3587-3597.
    • Lili Zhao, Gang Lu, Fang Huang and Zhi-Xiang Wang. A Computational Experiment to Study Hydrogenations of Various Unsaturated Compounds Catalyzed by a Rationally Designed Metal-free Catalyst. Dalton Trans. 2012, 41, 4674-4684.
    • Lili Zhao, Xiang Yu Chen, Song Ye, and Zhi-Xiang Wang. Computational Mechanistic Study of PMe3 and N-Heterocyclic Carbene Catalyzed Intramolecular Morita-Baylis-Hillman-Like Cycloalkylations: The Origins of the Different Reactivity. J. Org. Chem. 2011, 76, 2733-2743.
    • Lili Zhao, Haixia Li, Gang Lu, Fang Huang, Chenggen Zhang and Zhi-Xiang Wang. Metal-free catalysts for hydrogenation of both small and large imines: a computational experiment. Dalton Trans. 2011, 40, 1929-1937.
    • Lili Zhao, Haixia Li, Gang Lu and Zhi-Xiang Wang. Computational design of metal-free catalysts for catalytic hydrogenation of imines. Dalton Trans. (cover paper). 2010, 39, 4038-4047.
    • Xianghua Yang, Lili Zhao, Thomas Fox, Zhi-Xiang Wang, and Heinz Berke. Transfer Hydrogenation of Imines with Ammonia–Borane: A Concerted Double-Hydrogen-Transfer Reaction. Angew. Chem., Int. Ed. 2010, 49, 2058-2062.
    • Haixia Li, Lili Zhao, Gang Lu, Yirong Mo and Zhi-Xiang Wang. Insight into the relative reactivity of ‘‘Frustrated Lewis pairs’’ and stable carbenes in activating. Phys. Chem. Chem. Phys. 2010, 12, 5268-5275.
    • Haixia Li, Lili Zhao, Gang Lu, Fang Huang and Zhi-Xiang Wang. Catalytic metal-free ketone hydrogenation: a computational experiment. Dalton Trans. 2010, 39, 5519-5526.
    • Gang Lu, Lili Zhao, Haixia Li, Fang Huang, and Zhi-Xiang Wang. Reversible Heterolytic Methane Activation of Metal-Free Closed-Shell Molecules: A Computational Proof-of-Principle Study. Eur. J. Inorg. Chem. 2010, 15, 2254-2260.
    • Fang Huang, Gang Lu, Lili Zhao, Haixia Li, and Zhi-Xiang Wang. The Catalytic Role of N-Heterocyclic Carbene in a Metal-Free Conversion of Carbon Dioxide into Methanol: A Computational Mechanism Study. J. Am. Chem. Soc. 2010, 132, 12388-12396.
    • Gang Lu, Haixia Li, Lili Zhao, Fang Huang, P.v R Schleyer, and Zhi-Xiang Wang. Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates. Chem. -Eur. J. 2011, 17, 2038-2043.
    • Gang Lu, Haixia Li, Lili Zhao, Fang Huang, and Zhi-Xiang Wang. Computationally Designed Metal-Free Hydrogen Activation Site: Reaching the Reactivity of Metal-Ligand Bifunctional Hydrogenation Catalysts. Inorg. Chem. 2009, 49, 295-301.
    • Zhi-Xiang Wang Gang Lu, Haixia Li, and Lili Zhao,Encumbering the intramolecular pi donation by using a bridge: A strategy for designing metal-free compounds to hydrogen activation. Chin. Sci. Bull. 2009, 55, 239-245.


    • Lili Zhao, Xiang Yu Chen, Song Ye, and Zhi-Xiang Wang The 11th National Conference of Quantum Chemistry (about 1200 people enrolled in).  Hefei, China, 2011. 05.

This page is last updated at: 01-JAN-2009