Postdoctoral Appointee – AI-Driven Computational Catalysis

Argonne National Laboratory

Postdoctoral researcher developing agentic and physics-aware AI models alongside quantum simulations. Advancing Argonne National Laboratory’s heterogeneous catalysis research through interdisciplinary computational and experimental collaboration.

Posted 8/7/2026full-timeLemont • Illinois • 🇺🇸 United StatesMid-LevelSenior💰 $72,879 - $121,465 per yearWebsite

Core Competencies

Role fit

Core Competencies

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Demonstrates expertise in quantum mechanical calculations and AI model development for catalysis applications, with strong communication skills for interdisciplinary collaboration and research dissemination.

Highest-signal resume keywords

PhD In ChemistryQuantum MechanicsAI/ML Model DevelopmentPython ProgrammingVASP Simulation

ATS Keywords

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Applicant Tracking System Keywords

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Hard Skills

Quantum Mechanical CalculationsElectronic Structure TheoryComputational CatalysisAgentic AI ModelsPhysics-Aware AI ModelsCatalytic Active Sites AnalysisReaction Mechanisms InvestigationComputational StudiesPeriodic Simulation CodesAdvanced AI/ML Models

Soft Skills

Excellent Communication SkillsTeam CollaborationInterdisciplinary Research

Tools & Technologies

VASPPython

Industry Keywords

Computational ChemistryHeterogeneous CatalysisForeign Government Sponsored ActivitiesBackground ChecksGovernment Access Authorization

Tech Stack

Tools & technologies

Python

About the role

Key responsibilities & impact

Perform quantum mechanical calculations to investigate catalytic active sites and reaction mechanisms in heterogeneous catalytic systems
Conduct computational studies of catalytic active sites and reaction pathways using quantum mechanical methods
Design and develop agentic AI and physics-aware AI models for catalysis applications
Collaborate closely with experimental teams to connect computational predictions with experimental observations
Communicate research results through publications, presentations, and team interactions
Contribute to interdisciplinary research at the intersection of computational catalysis, quantum chemistry, and artificial intelligence

Requirements

What you’ll need

Recent or soon-to-be-completed PhD, within the last 0–5 years, in chemistry, physics, chemical engineering, or a closely related field
Strong foundation in quantum mechanics and electronic structure theory
Demonstrated expertise developing advanced AI/ML models for physics, chemistry, or materials science applications
Experience with periodic simulation codes such as VASP
Proficiency in Python programming
Excellent written and oral communication skills
Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork
Compliance with disclosure requirements related to Foreign Government Sponsored or Affiliated Activities
Successful completion of required background checks
Ability to obtain and maintain government access authorization, if required

Benefits

Comp & perks

Comprehensive benefits as part of the total rewards package
Argonne employee benefits programs, amenities, and other employee programs
Equal employment opportunity and nondiscrimination protections
Reasonable accommodation and application support