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-signing date. Background or strong interest in at least one of the following: DFT/molecular simulation, machine learning for chemistry, or zeolite/heterogeneous catalysis. Contract details Three-year pre
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and policy concepts, and co-producing interventions with DfT and other partners. The PhD student will be based at the University of Birmingham and supervised by Professor Russell Beale and Dr Renate
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magnets, unconventional magnetic systems, and topological materials. The candidate will develop and apply advanced computational techniques, including (TD)DFT and post-DFT analyses, alongside spin dynamics
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the mechanisms of sorption and diffusion; (iv) to establish relationships between molecular structure and adsorption properties; and finally (v) to combine experiments and simulations to predict the performance
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simulation techniques, including density functional theory (DFT), molecular dynamics, Monte Carlo methods, and free‑energy perturbation calculations. Develop and implement novel computational methodologies and
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Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic descriptors
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workflow that maps first-principles electronic-structure data onto predictive atomistic spin-Hamiltonians and device-scale dynamical models. The candidate will run high-throughput, relativistic DFT
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of oxygenates from CO and/or CO2, and mechanistic studies including operando spectroscopy and possibly numerical simulations (microkinetics, DFT). The objective is to discover new eco-efficient catalytic phases
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) computational simulations to understand both the electronic states of enzyme intermediates and the transitions between them. As a joint studentship, around half of the project will be based in Manchester and half
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electrocatalysts. Main Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic