Postdoctoral Appointee – AI-Driven Computational Catalysis
Core
Conduct computational studies of catalytic active sites and reaction pathways using quantum mechanical methods and develop agentic/physics-aware AI models to accelerate discovery in heterogeneous catalysis.
Role type
Postdoctoral Researcher (Computational Catalysis & AI)
Builds
Fundamental understanding of heterogeneous catalysis mechanisms via first-principles simulations and AI-driven discovery
Domain
Materials Science / Quantum Chemistry / Artificial Intelligence
Deliverable
production ML models | research
Required skills
quantum mechanics, electronic structure theory, AI/ML model development, periodic simulation codes (VASP), Python programming
Preferred skills
experience in physics, chemistry, or materials science applications
Technologies
VASP, Python
Responsibilities
Conduct computational studies of catalytic active sites and reaction pathways; Develop advanced AI/ML models for catalysis applications; Collaborate with experimental teams to connect predictions with observations; Communicate research results through publications and presentations
Seniority
Postdoctoral (0-5 years post-PhD)