Assistant Computational Catalysis Scientist ML

Argonne National Laboratory; Lemont (IL); On-site; USD 94,000 - 147,000; Full time

Job summary

Argonne National Laboratory’s Chemical Sciences and Engineering Division invites applications for an Assistant Computational Chemist / Chemical Engineer. The role focuses on electrocatalysis and heterogeneous catalysis, leading computational research and collaborating with experimental teams.

The candidate will develop multiscale models, perform spectroscopy simulations (XANES/EXAFS/Mössbauer), and implement ML-based automated workflows for multi-fidelity simulations.

Qualifications

• PhD in physical chemistry, inorganic chemistry, computational materials science, chemical engineering, or a related field.
• 3–6 years of postdoctoral research experience.
• Strong understanding of quantum mechanics and catalysis.
• Experience in heterogeneous thermal catalysis and electrocatalysis.
• Proficiency in Python and relevant computational platforms.
• 1–2 years of experience adapting and implementing AI/ML methods in catalysis.
• Experience with proposal writing and funding applications.
• Experience mentoring postdoctoral researchers and graduate students.

Responsibilities

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

Skills

Python

ML methods

Quantum mechanics

Catalysis

Multiscale modeling

Education

PhD in physical/inorganic chemistry or related

Tools

XANES simulations

EXAFS simulations

Mössbauer spectroscopy

Job description

Argonne National Laboratory’s Chemical Sciences and Engineering Division invites applications for an Assistant Computational Chemist / Chemical Engineer. The role focuses on electrocatalysis and heterogeneous catalysis, leading computational research and collaborating with experimental teams.

The candidate will develop multiscale models, perform spectroscopy simulations (XANES/EXAFS/Mössbauer), and implement ML-based automated workflows for multi-fidelity simulations.