Research Scientist, Quantum Chemistry

Job Title

You'll turn quantum-chemistry calculations into kinetic datasets and mechanistic insight our ML models can actually train on. You'll study reaction mechanisms across homogeneous, heterogeneous, and enzymatic systems, and build the protocols that make that data reliable at scale.

• Run DFT and post-HF calculations to study kinetics and mechanism, primarily in homogeneous catalysis
• Build and benchmark reproducible protocols for kinetic data generation, with real uncertainty quantification
• Design kinetic datasets for ML training and validation, and set data-quality standards with ML collaborators
• Extend these methods systematically across catalytic systems and reaction conditions

• PhD in computational or theoretical chemistry with a catalysis focus, and first-author papers on catalytic mechanisms
• Fluency with a production quantum-chemistry package (Gaussian, ORCA, or similar)
• Sound DFT judgment for transition-metal systems: functional choice, basis sets, dispersion corrections
• Hands-on kinetics: transition-state location, IRC, rate constants, free-energy and thermodynamic analysis
• Python and the computational-chemistry stack (ASE, cclib, RDKit)

• First-author work in homogeneous-catalysis kinetics
• Heterogeneous (periodic DFT, surfaces, adsorption) or enzyme catalysis
• Advanced methods for hard systems: DLPNO-CCSD(T), CASPT2, multireference approaches
• High-throughput workflows, HPC, and automation
• Uncertainty quantification and protocol benchmarking
• Dataset design and prior collaboration with ML teams

Compensation is highly competitive. We're also able to sponsor visas for the right candidate.