Computational Scientist – Molecular Modelling, API, DFT, kMC - Hybrid, UK
- Hiring Organisation
- MRP-Global
- Location
- England, United Kingdom
products. Core Outcomes: Development and validation of advanced computational models using first-principles and mesoscale simulation methods (DFT, phonon calculations, lattice dynamics, kinetic Monte Carlo). Rigorous comparison of simulation results with experimental data. Actionable insights to guide process optimization and solid-form selection. Computational Model … Development Develop, optimize, and execute integrated computational simulations First-principles methods: Density Functional Theory (DFT), phonon calculations, lattice dynamics Mesoscale models: Kinetic Monte Carlo (kMC) Build models addressing both intrinsic crystal stability and process-condition stability Ensure reproducible computational environments, including code, documentation, and configuration files. ...