Research Assistant (Chemistry)

Interested applicants are invited to apply directly at the NUS Career Portal. Please note your application will only be processed if you apply via NUS Career Portal.

NUS Career Portal link - https://careers.nus.edu.sg/job/Research-Assistant-%28Chemistry%29/34139-en_GB/?st=D68832FA4BE5AADAE436B284622A4DE539804FB0

We regret that only shortlisted candidates will be notified.

Job Description

The successful candidate will work with Asst Prof Ou Pengfei on developing and applying machine-learning interatomic potentials (MLIPs) for atomistic simulations of electrocatalytic interfaces and reaction mechanisms under a project on “Machine-Learning Interatomic Potentials for Electrocatalytic Interfaces and Reaction Simulations”.

The main responsibilities of the position include:
• Develop, train and validate MLIPs for electrode/electrolyte and catalyst/solution interfaces, including electrostatic and charge effects.
• Generate and curate DFT/AIMD reference data; implement active-learning and uncertainty-guided data acquisition workflows.
• Perform large-scale molecular dynamics and reaction simulations to study interfacial structure, adsorption, solvent/electrolyte effects and reaction pathways.
• Benchmark MLIP predictions against first-principles calculations; analyse results, maintain reproducible code/workflows, publish findings and collaborate with project partners.

Qualifications / Discipline:
• Bachelor’s Degree in Computational Chemistry, Materials Science, Physics, Chemical Engineering, or a closely related field.

Skills:
• Strong skills in MLIPs and atomistic simulation; DFT and molecular dynamics; Python, Linux and HPC; data-driven potential fitting and active learning.
• Knowledge of electrochemical interfaces, enhanced sampling and long-range electrostatics is desirable.

Experience:
• Demonstrated research experience in developing or applying MLIPs to molecular or condensed-phase systems, with evidence of independent research and scientific publication.
• Experience with electrolytes and/or interfacial systems is advantageous.