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properties of Li-rich three-dimensional materials for lithium battery cathodes using density functional theory (DFT), molecular dynamics, cluster expansion, machine learning computational techniques. This work
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the development of hierarchical computational materials discovery schemes combining random structure searching, machine learning, atomistic, and density functional theory (DFT) calculations to accurately and
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paramagnetic compounds, modelling organometallic mechanisms, as well as basic density functional theory, is desired, but not essential. Excellent communication skills and experience of writing up research
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-vis and EPR spectroscopies, magnetometry, cyclic voltammetry). Some experience in characterising paramagnetic compounds, modelling organometallic mechanisms, as well as basic density functional theory
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not limited to: electronic structure methods (density functional theory and "beyond"), classical atomistic, and machine learning methods. The duties/responsibilities of this post include developing and