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.
Key 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
Position 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
Preferred Qualifications
Experience with PGM-free oxygen reduction reaction (ORR) catalysts
Experience with CO₂ reduction catalysis
RD2: Bachelors and 5+ years of experience, Masters and 3+ years, or PhD and 0+ years, or equivalent
Job Family
Research Development (RD)Job Profile
Chemistry 2Worker Type
RegularTime Type
Full timeThe expected hiring range for this position is $94,486.00 - $147,398.94.Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package.
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