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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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systems and automated characterization from our partners at IREC into the AI platform. Expertise in building FAIR-by-design scientific data architectures, semantically indexing heterogeneous data (DFT/MD
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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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into polymer matrices. - Use of luminescent species for applications such as sensors. - Knowledge of DFT‑type simulation methods for modeling molecular properties. - Experience writing scientific articles and
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of Group/Project: We are building an optimisation-driven framework that makes AI models reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses
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Computing. · Experience with High Throughput Calculations will be valued but it is not essential. · Previous knowledge of Density Functional Theory (DFT) and experience with DFT codes will be very highly
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. Knowledge and Professional Experience: DFT-based methods. Scientific programming in Fortran, in MPI/OpenMP-parallelised codes. Knowledge of other languages (in particular python) and of GPU offloading will be