Senior Postdoctoral Scholar

Job Summary:
As a Senior Postdoctoral Scholar, you are expected to establish a computational pipeline to achieve catalyst prediction for CO2electrocatalytic reduction reactions.

This is a multi-step approach, where first DFT will be used to understand reactions, then explore the use of machine learning potentials towards kinetic and large length scale/timescale simulations and AI to explore Materials Discovery of new catalysis. These computational efforts will eventually be integrate into the experimental workflow.

This position requires close collaboration with experimental and computational researchers across an international network of partner universities, national laboratories, and industry collaborators. The Computational Scientist will contribute the development of next-generation catalysts and processes for carbon utilization, and conversion providing computational support for international partners.

You will work in a highly collaborative environment as part of the AxCIS team in Singapore, addressing challenges at the interface of materials chemistry, high-throughput synthesis, artificial intelligence, and robotic automation.

Duties & Responsibilities:

• Perform electronic structure calculations (DFT)on bulk, surfaces, nanostructures as necessary.
• ⁠Develop AI/ML models to predict materials reactions using data-driven approach.
• Develop codes as necessary to assist existing and new code frameworks for advanced property prediction and analysis.
• Collaborate closely with faculty, researchers, and students from international partner universities and research institutes.
• Participate in multinational research projects focused on carbon-neutral technologies and sustainable energy systems.
• Coordinate computational research activities with experimental teams to validate theoretical predictions.
• Analyse and present results in meetings or conferences.
• ⁠Disseminate research outputs through high-impact publications, presentations, and data releases in accordance with open science practices.
• Mentorship of junior team members, which can include undergraduate and graduate students.

Required Education:

• PhD in a relevant discipline (e.g. Chemistry, Materials Science and Chemical Engineering).

Other Desired Qualifications / Experiences / Skills

•  >5 years Post-PhD experience
• Expertise in Artificial Intelligence/Machine Learning models
• Expertise in density functional theory calculations for catalysis applications