Assistant Computational Chemist – Chemical Engineer, Catalysis

Argonne National Laboratory

Assistant Computational Chemist leading computational research in electrocatalysis at Argonne National Laboratory. Conducting multiscale modeling, collaborating with experimental teams, and mentoring junior researchers.

Posted 4/25/2026full-timeLemont • Illinois • 🇺🇸 United StatesMid-LevelSenior💰 $94,486 - $147,398 per yearWebsite

Tech Stack

Tools & technologies

Python

About the role

Key responsibilities & impact

Lead and contribute to computational research in electrocatalysis and heterogeneous catalysis
Conduct multiscale modeling, spectroscopy simulations
Develop machine learning methods and automated workflows
Collaborate with experimental researchers to interpret results
Mentor postdoctoral researchers and graduate students

Requirements

What you’ll need

Ph.D. in physical chemistry, inorganic chemistry, computational materials science, chemical engineering, or a related field
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.

Benefits

Comp & perks

Comprehensive benefits are part of the total rewards package.

ATS Keywords

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Applicant Tracking System Keywords

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Hard Skills & Tools

computational researchmultiscale modelingspectroscopy simulationsmachine learning methodsautomated workflowsquantum mechanicsheterogeneous thermal catalysiscatalyst designmicrokinetic modelingPython

Soft Skills

mentoringcollaborationcommunication

Certifications

Ph.D. in physical chemistryPh.D. in inorganic chemistryPh.D. in computational materials sciencePh.D. in chemical engineering