Research Scientist, Catalyst Simulation
Core
Design and implement computational workflows to study reaction mechanisms, catalyst speciation, selectivity, and reactivity in molecular catalytic systems, supporting industrial partners in catalyst discovery and optimization.
Role type
Senior IC computational catalysis scientist
Builds
Large-scale quantum chemistry datasets and machine-learned models for homogeneous catalysis
Domain
Chemistry / Computational Catalysis / Machine Learning
Deliverable
production ML models
Required skills
Quantum chemistry, machine learning potentials, reaction-path analysis, kinetics, data-driven models, Python for computational chemistry, HPC environment implementation, mechanism elucidation, selectivity control
Preferred skills
Industrial R&D experience supporting experimental groups, organometallic synthesis, reaction screening, spectroscopy, software engineering best practices
Technologies
Python, HPC, open-source packages
Responsibilities
Deploy computational workflows to investigate catalytic cycles, elementary reaction steps, transition states, and structure-selectivity relationships; collaborate with platform and ML teams to improve discovery workflow efficiency; develop large-scale datasets and ML models for catalyst discovery; prepare high-impact reports and publications; mentor junior scientists and interns
Seniority
Senior, hands-on IC
