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Job Description

A postdoc position is available in the Department of Materials Science and Engineering at National University of Singapore under the direction of Dr. Jing Yan and Dr. Peichen Zhong. This role involves using computational methods, including DFT, molecular dynamics, and machine learning, to model battery electrolyte and solid electrolyte interphase (SEI), while collaborating with experimentalists.

Qualifications

• Ph.D. in Computational Materials Science, Chemical Engineering, Physics, or related field (completed by start date).

Required Skills:
• Proficiency in first-principles calculations (VASP, Quantum Espresso) and molecular dynamics simulations (LAMMPS, GROMACS).
• Strong background in statistical mechanics and Python scripting (PyTorch/JAX for ML applications).
• Ability to independently design and execute research projects, with a track record of high-quality publications.

Preferred Experience:
• Knowledge of battery materials (SEI, electrolytes) or AI4Science (MLIPs, generative models).
• Expertise in high-throughput screening or rare-event sampling (e.g., metadynamics).
• Familiarity with open-source coding practices (GitHub/GitLab).