Postdoctoral Appointee – AI-Driven Computational Catalysis

Jobtailor; Lemont (IL); On-site; USD 90,000 - 130,000; Full time

Job summary

Jobtailor in Lemont, IL, is seeking researchers to perform quantum mechanical calculations and develop AI models for catalysis applications. The role involves collaboration with experimental teams to link computations with observations and to disseminate results through publications and presentations.

The position requires a PhD in chemistry, physics, or a related field, strong quantum mechanics knowledge, experience with VASP, and Python programming, with a focus on interdisciplinary, safety-

Qualifications

• PhD completed or close to completion within the last 0–5 years in chemistry, physics, chemical engineering, or related field.
• Strong foundation in quantum mechanics and electronic structure theory.
• Experience developing advanced AI/ML models for physics, chemistry, or materials science.
• 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.
• Background checks completed successfully.
• Ability to obtain and maintain government access authorization if required.

Responsibilities

• 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.

Skills

Quantum Mechanical Calculations

Electronic Structure Theory

Computational Catalysis

Agentic AI Models

Physics-Aware AI Models

Catalytic Active Sites Analysis

Reaction Mechanisms Investigation

Computational Studies

Periodic Simulation Codes

Advanced AI/ML Models

Education

PhD in Chemistry/Physics/Engineering

Tools

VASP

Python

Job description

• 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

• 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

Core Competencies

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 Chemistry
• Quantum Mechanics
• AI/ML Model Development
• Python Programming
• VASP Simulation

ATS Optimization Keywords

Hard Skills

• Quantum Mechanical Calculations
• Electronic Structure Theory
• Computational Catalysis
• Agentic AI Models
• Physics-Aware AI Models
• Catalytic Active Sites Analysis
• Reaction Mechanisms Investigation
• Computational Studies
• Periodic Simulation Codes
• Advanced AI/ML Models

Soft Skills

• Excellent Communication Skills
• Team Collaboration
• Interdisciplinary Research

Industry Keywords

• Computational Chemistry
• Heterogeneous Catalysis
• Foreign Government Sponsored Activities
• Background Checks
• Government Access Authorization

Tools & Technologies

• VASP
• Python