Postdoc: AI-Driven Quantum Catalysis Research

argonne; Lemont (IL); On-site; USD 73,000 - 121,000; Full time

Job summary

Argonne National Laboratory invites applications for a Postdoctoral Appointee to advance research at the intersection of computational catalysis, quantum chemistry, and AI. The role emphasizes first-principles simulations and AI model development to accelerate discovery in heterogeneous catalysis.

The successful candidate will perform quantum mechanical calculations, develop agentic AI approaches, and collaborate with experimental teams to connect predictions with observations, contributing to

Qualifications

• PhD in chemistry, physics, chemical engineering or closely related field.
• Strong foundation in quantum mechanics and electronic structure theory.
• Experience developing AI/ML models for physics, chemistry, or materials science.
• Proficiency with periodic simulation codes (e.g., VASP) and Python.

Responsibilities

• Conduct computational studies of catalytic active sites and reaction pathways using quantum mechanical methods.
• Develop advanced AI/ML models, including agentic and physics-aware approaches, for catalysis.
• Collaborate closely with experimental teams to connect computational predictions with observations.
• Communicate research results through publications, presentations, and team interactions.

Skills

Quantum mechanics

Python programming

AI/ML development

Communication skills

Education

PhD in chemistry/physics/chemical engineering or closely related

Tools

VASP

Job description

Argonne National Laboratory invites applications for a Postdoctoral Appointee to advance research at the intersection of computational catalysis, quantum chemistry, and AI. The role emphasizes first-principles simulations and AI model development to accelerate discovery in heterogeneous catalysis.

The successful candidate will perform quantum mechanical calculations, develop agentic AI approaches, and collaborate with experimental teams to connect predictions with observations, contributing to