Research Scientist, Quantum Chemistry

About the role

About us We're reverse-engineering the origin of life — one of the great unsolved problems in science, and one we think AI finally makes tractable. We believe that understanding this transition, from geochemistry to biochemistry, will let us orchestrate molecular networks and build systems that are more capable, adaptive, efficient, and intelligent. If we succeed, the applications are vast: from catalysis and green synthesis to ab initio synthetic biology and programmable matter. Understanding and harnessing these processes could let ten billion of us thrive on this planet, and let us dream that diverse life keeps evolving and thriving beyond it. We're a small, diverse team of AI engineers, computational scientists, and bench scientists. We hold ourselves to the rigor of a research institute, but we ship like an engineering firm. Global team, HQs in Cambridge, MA and London, UK. The role 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. What you'll do 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 Essential experience 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) Highly preferred 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 Logistics Compensation is highly competitive. We're also able to sponsor visas for the right candidate. Find Jobs in United Kingdom on Arbeitnow