Institute of High Performance Computing


People: Vibrant & Dynamic Culture



Material Science & Engineering (MSE)

Dr. ZHANG Liling

Dr. ZHANG Liling

Research Interests:

  • Quantum chemistry
  • Molecular dynamics and Monte Carlo simulations
  • Force field development  


  • Ph. D, National University of Singapore, 2008
  • B.S, Xiamen University, 1999

Published Journals/ Articles:


    • Liling Zhang, Zhongqiao Hu, Jianwen Jiang, Sorption-Induced Structural Transition of Zeolitic Imidazolate  Framework-8: A Hybrid Molecular Simulation Study, J. Am. Chem. Soc., 135, 3722−3728, 2013.
    • Liling Zhang, Zhongqiao Hu, Jianwen Jiang, Metal-Organic Framework/Polymer Mixed-Matrix Membranes for H2/CO2 Separation: A Fully Atomistic Simulation Study, J. Phys. Chem. C, 116, 19268, 2012.
    • Zhongqiao Hu, Liling Zhang, Jianwen Jiang, Development of a force field for zeolitic imidazolate framework-8 with structural flexibility, J. Chem. Phys., 136, 244703, 2012.
      Lin Li, Youyong Li, Liling Zhang, Tingjun Hou, Theoretical studies on the susceptibility of oseltamivir against variants of 2009 A/H1N1 influenza neuraminidase, Journal of Chemical Information and Modeling, 52, 2715, 2012.
    • Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Liling Zhang, Tingjun Hou, A rule-based algorithm for automatic bond type perception, Journal of Chemoinformatics, 4, 26, 2012.
    • Lei Chen, Youyong Li, Huidong Yu, Liling Zhang, Tingjun Hou, Computational models for predicting substrates and inhibitors of P-glycoprotein, Drug Discovery Today, 17, 343-351, 2012.
    • Weijie Fang, Liling Zhang, Jianwen Jiang, Gas Permeation and Separation in Functionalized Polymers of Intrinsic Microporosity from Molecular Simulations and ab initio Calculations, J. Phys. Chem. C, 115, 14123, 2011.
    • Liling Zhang, Weijie Fang, Jianwen Jiang, Effects of Residual Solvent on Membrane Structure and Gas Permeation in a Polymer of Intrinsic Microporosity: Insight from Atomistic Simulation, J. Phys. Chem. C, 115, 11233, 2011.
    • Liling Zhang, Jianwen Jiang, Enantioselective Adsorption and Diffusion of S-/R-glycidol in Homochiral Zeolites: A Molecular Simulation Study, J. Membr. Sci., 367, 63, 2011.
    • Liling Zhang, Youchang Xiao, T.-S. Chung, Jianwen Jiang, Mechanistic understanding of CO2-induced plasticization of a polyimide membrane: A combination of experiment and simulation study, Polymer, 51, 4439-4447, 2010.
    • Weijie Fang, Liling Zhang, Jianwen Jiang, Polymers of intrinsic microporosity for gas permeation: a molecular simulation study, Molecular Simulation, 36, 992, 2010.
    • L.L. Zhang, Y.P. Lu, S.-Y. Lee, and D. H. Zhang, A Transition State Wave Packet Study of the H+CH4 reaction, J. Chem. Phys., 127, 234313, 2007.
    • L.L. Zhang, S.-Y. Lee, D.H. Zhang, A Test of the Continuous Configuration Time-Dependent Self-Consistent Field (CC-TDSCF) Method on the H + CH4 Reaction, J. Phys. Chem. A, 110, 5513, 2006.

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