Assistant Computational Chemist​/Chemical Engineer – Catalysis

Key Responsibilities

• Perform computational studies in electrocatalysis and heterogeneous catalysis
• Develop and apply multiscale modeling approaches to catalytic systems
• Conduct spectroscopy simulations, including XANES, EXAFS, and Mössbauer spectroscopy
• Develop and implement machine learning methods and automated workflows for complex catalytic simulations
• Collaborate closely with experimental researchers to interpret results and guide catalyst development
• Contribute to proposal development and funding applications
• Mentor postdoctoral researchers and graduate students

• Ph.D. in physical chemistry, inorganic chemistry, computational materials science, chemical engineering, or a related field, along with 3–6 years of postdoctoral research experience
• Comprehensive understanding of quantum mechanics and catalysis
• Extensive experience in heterogeneous thermal catalysis and electrocatalysis, including:
• catalyst design
• mechanistic studies
• microkinetic modeling
• reactor modeling
• Strong computational expertise in applying quantum mechanical methods to determine electronic structure, catalytic properties, and reaction mechanisms
• Demonstrated experience in spectroscopy simulations, including XANES, EXAFS, and Mössbauer spectroscopy
• Proficiency in Python and relevant computational platforms
• At least 1–2 years of experience adapting and implementing AI/ML methods in catalysis, including:
• machine learning interatomic potentials
• agentic workflows
• Experience in proposal writing and funding applications
• Experience mentoring postdoctoral researchers and graduate students
• Excellent written and oral communication skills
• Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork

• Experience with PGM‑free oxygen reduction reaction (ORR) catalysts
• Experience with CO₂ reduction catalysis

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