Mengke Li

Researcher · Computational materials science · National University of Singapore

I study materials from the atom up, combining first-principles calculations, machine-learned interatomic potentials, and molecular dynamics to understand how structure controls properties.

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About

I am a researcher at the National University of Singapore. My work sits at the intersection of materials chemistry and simulation, with a focus on energy materials.

Research

Polymer electrolytes

Ion transport and structure in solid polymer electrolytes for next-generation batteries.

Machine-learned potentials

Training and evaluating MLIPs such as MACE to reach DFT accuracy at MD scale.

First-principles simulation

DFT, ab initio MD, and phonon calculations to probe reaction pathways and stability.

Selected publications

  1. Publication title goes here
    M. Li, Co-author, Co-author. Journal, 2026.
  2. Another publication title
    M. Li, Co-author. Journal, 2025.

Full list on Google Scholar.

Contact

The best way to reach me is by email at limengke@nus.edu.