Dayhoff Labs - Research Scientist, Quantum Chemistry

MA and London, UK1h ago

In Office EMEA Logistics Materials Research Scientist Python

Requirements

• 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 judgement 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 • We're able to sponsor visas for the right candidate.

Responsibilities

• 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