Catalysis Computation Scientist: Multiscale Modeling & ML

Argonne National Laboratory; United States; Remote; USD 94,486 - 147,398; Full time

Benefits offered by this job

Comprehensive benefits package

Collaborative work environment

Job summary

Argonne National Laboratory is seeking an Assistant Computational Chemist / Chemical Engineer. This full-time position involves leading computational research in electrocatalysis and heterogeneous catalysis. Candidates should have a Ph.D. and 3–6 years of postdoctoral experience, with expertise in quantum mechanics and catalysis. Responsibilities include multiscale modeling, spectroscopy simulations, and collaboration with experimental researchers. The expected salary range is $94,486.00 - $147,398.94, with comprehensive benefits offered.

Qualifications

• 3–6 years of postdoctoral research experience.
• Experience in spectroscopy simulations like XANES and EXAFS.
• At least 1–2 years working with AI/ML methods in catalysis.

Responsibilities

• Lead computational studies in catalysis.
• Develop multiscale modeling approaches.
• Collaborate with experimental researchers.

Skills

Computational expertise in quantum mechanics

Experience in heterogeneous thermal catalysis and electrocatalysis

Proficiency in Python

Strong communication skills

Experience mentoring

Education

Ph.D. in physical chemistry, chemical engineering, or related field

Tools

Machine learning methods

Spectroscopy simulations techniques

Job description

Argonne National Laboratory is seeking an Assistant Computational Chemist / Chemical Engineer. This full-time position involves leading computational research in electrocatalysis and heterogeneous catalysis. Candidates should have a Ph.D. and 3–6 years of postdoctoral experience, with expertise in quantum mechanics and catalysis. Responsibilities include multiscale modeling, spectroscopy simulations, and collaboration with experimental researchers. The expected salary range is $94,486.00 - $147,398.94, with comprehensive benefits offered.