Research Fellow (Catalysis Simulation)

The School of Materials Science and Engineering (MSE) provides a vibrant and inter-disciplinary research environment in key areas such as computational materials science, nanomaterials, low dimensional materials, and sustainable materials.

We are seeking a research fellow to lead the computational design and optimisation of heterogeneous catalysts for biomass conversion. This role will combine first-principles electronic-structure calculations, atomistic simulations and data-driven methods to develop water-tolerant, earth-abundant transition metal catalysts.

Key Responsibilities:

• Lead and coordinate computational modelling activities and project deliverables

• Develop and maintain high-throughput DFT/atomistic workflows and computational models

• Derive structure-property-reactivity relationships and propose catalyst candidates, operating windows and performance targets for experimental validation.

• Work closely with internal and external collaborators, mentor junior researchers/students, and contribute to reports, manuscripts and grant applications.

Job Requirements:

• PhD in Materials Science and Engineering, Chemistry, Chemical Engineering or a closely related field.

• Proven research experience and skills in first-principles electronic structure calculations and atomistic simulations.

• Proficiency with Linux and programming for workflow automation and data analysis.

• Working knowledge of data-driven methods to support catalyst screening and decision-making.

• Strong communication, interpersonal, organisational and mentoring skills.

We regret to inform that only shortlisted candidates will be notified.