Assistant Computational Chemist / Chemical Engineer – Catalysis

Argonne National Laboratory•Lemont, IL

16h•Onsite

About The Position

The Chemical Sciences and Engineering Division at Argonne National Laboratory invites applications for a regular, full-time Assistant Computational Chemist / Chemical Engineer position. The successful candidate will lead and contribute to computational research in electrocatalysis and heterogeneous catalysis, working closely with experimental collaborators to advance fundamental understanding and catalyst design. This role involves conducting multiscale modeling, spectroscopy simulations, and the development of machine learning methods and automated workflows for multi-fidelity, multiscale, and multiphysics simulations. The research will be closely integrated with corresponding experimental efforts.

Requirements

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

Nice To Haves

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

Responsibilities

Perform computational studies in electrocatalysis and heterogeneous catalysis
Develop and apply multiscale modeling approaches to catalytic systems
Conduct spectroscopy simulations, including techniques such as 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