S504 (Meng Min Wei SciTech Bld., TU)
Department of Chemistry
Tsinghua University
Beijing 100084
 P.R. China

Email: This email address is being protected from spambots. You need JavaScript enabled to view it.

ResearchID: B-4538-2012

ORCID: 0000-0002-4767-9474
Scopus: 22235162000



Research Interests

  • Computational materials science
  • MD, MC, and ab init simulations
  • Parallel computing


B.Sc. in Physics, Dept. of Physics, Zhongshan Univ., Guangzhou.
Ph.D. in Materials Physics and Chemistry, Department of Materials Physics, University of Science and Technology Beijing, Beijing.
Visiting scientist at Department of Mechanical Engineering, The Hongkong Polytechnic University, Hong Kong.
  2002-2004  Postdoc at University of Science and Technology Beijing, Beijing.
Postdoc at MSE, Georgia Institute of Technology, Atlanta.
Assoc. Researcher at Institute of Chemistry, The Chinese Academy of Sciences, Beijing.
  2010-2014 Researcher at Department of Mechanical Engineering, Tsinghua University, Beijing.
  2014-2018 Researcher at SKLAMM, University of Science and Technology Beijing, Beijing.
  2018-now Researcher Assoc. at Dep. of Chemistry, Tsinghua University, Beijing.

Recent Selected papers

  1. Zhang, Qi; Li, Qi-Kai; Li, Mo, Internal stress and its effect on mechanical strength of metallic glass nanowires, Acta Materialia, 2015, 91, 174-182.
  2. Luo, Yun; Li, Qi-Kai; Li, Mo, Mechanical anisotropy at the nanoscale in amorphous solids,J. of Applied Physics, 2015, 117, 044301.
  3. Zhang, Qi; Li, Qi-Kai; Li, Mo, Processing dependence of mechanical properties of metallic glass nanowires, Applied Physics Letters, 2015, 106, 071905.
  4. Liu Hai; Li Qi-Kai; He Yuan-Hang, Molecular dynamics simulations of shock initiation of hexanitrohexaazaisowurtzitane/ trinitrotoluene cocrystal, Acta Physica Sinica, 2015, 64(1), 018201.
  5. Zhang, Qi; Li, Qi-Kai; Li, Mo, Chemical segregation in metallic glass nanowires,J. of Chemical Physics, 2014, 141, 194701
  6. Qi Zhang, Qikai Li and Mo Li, Melting and superheating in solids with volume shrinkage at melting: A molecular dynamics study of silicon, J. of Chem. Phys., 2013, 138, 044504.
  7. Shan-Shan Qin, Yang-Xin Yu, Qi-Kai Li, and Zhi-Wu Yu, Interaction of Human Synovial Phospholipase A2 with Mixed Lipid Bilayers: A Coarse-Grain and All-Atom Molecular Dynamics Simulation Study, Biochemistry, 2013, 52, 1477-1489


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