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knowledge of electronic structure theory and a strong foundational understanding of solid-state physics. Experience with Density Functional Theory (DFT) and a high interest in an academic career. Strong
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approaches based on density functional theory (DFT) have been introduced in recent years. A new research theme, "organometallic structures (MOFs)," has been introduced more recently, proposing the use
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meets its strategic goals through rigorous tracking of Key Performance Indicators regarding finance, research facilitation, and communication The HPC postdocs will report to the HPC platform Lead, Dr
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in structure characterization of homogeneous and heterogeneous catalysts using nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT) to deduce structure-property
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organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based
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molecular dynamics (MD), density functional theory (DFT), and quantum mechanics/molecular mechanics (QM/MM) approaches. Planned research activities will also rely on the application and further development
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strongly recommended. • High Performance Computing. • Experience with High Throughput Calculations will be valued but it is not essential. • Previous knowledge of Density Functional Theory (DFT) and
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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
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Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: • First-principles atomistic simulations with packages