Hi there! Welcome! 👏👏👏

My current research interests focus on the implementation of multi-scale computational approaches to probe the physical and chemical properties of porous materials, typically metal-organic frameworks. The main research topics including:

Theoretical investigations of emerging materials based on structure prediction algorithms and crystal structure inverse design approaches, with particular interest in the theoretical design of novel two-dimensional MOFs.

Mechanism studies of the separation processes of the MOFs-based membranes, primarily involve the simulation of the separation process of gases and/or liquids. The main simulation methodology used is large-scale non-equilibrium molecular dynamics simulation.

Fundamental investigations of the unique physical properties of porous materials at finite temperature based on machine learning force fields, and the development of Monte-Carlo simulation schemes and non-equilibrium molecular dynamics simulation schemes based on machine learning force fields.

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2024~Now, Chongqing Jiaotong University, Chongqing, China
  • Lecturer, School of Materials Science and Engineering
  • 2019~2024, ICGM-CNRS, Montpellier, France
  • Postdoctoral researcher, supervised by prof. Guillaume Maurin
  • Education

    2014~2019, Zhejiang University of Technology, Hangzhou, China
  • Ph.D. in Materials Science, supervised by prof. X. Hu& prof. S. Lu
  • 2010~2014, Nanjing Tech University, Nanjing, China
  • B.Sc. in Materials Science and Engineering
  • Download my CV

    Latest news

    05 Apr. 2024 | 🍾🍾🍾 Our purely theoretical paper on CALF-20 has been officially accepted by Nature Communications today! Almost one month after "accepted in principle"🙃 !

    12 Jan. 2024 | 🍾🍾🍾 Our purely theoretical paper on the design of 2D MOF structure has been accepted by Nanoscale today!

    12 Dec. 2023 | 🤩🤩🤩 The new website is online today ( temporary ) and is being utilized for testing!

    Selected publications [Last 5 yrs]

    • All
    • MOFs
    • First-principles calculations
    • Molecular dynamics



    Nature Communications




    ACS Materials Letters


    ACS Applied Materials & Interfaces


    Journal of Membrane Science Letters


    Applied Physics Letters


    ACS Applied Materials & Interfaces


    The Journal of Physical Chemistry C

    Please visit here for a full list of the publications

    Contact me

    No.66, Xuefu Road, Nan' an District, Chongqing, 400074, China

    +86 18155127948