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, combining theoretical (DFT modeling) and experimental approaches. - Study of reaction mechanisms: Identify key intermediates and reaction pathways that promote the formation of C–C bonds, using in situ
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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 materials science, combining ab initio density-functional theory (DFT) calculations with novel ML methods. You will develop ML-assisted computational screening methods, building highly accurate models
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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
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enzyme active site density functional theory (DFT) ‘cluster’ or QM/MM models. The Hough group at Diamond develops methodologies for ambient temperature, time resolved macromolecular crystallography and
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DFT and MD calculations to validate and refine top-ranked molecular candidates. Deliver ranked shortlists and detailed property reports to guide experimental synthesis and testing. Work closely with
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resilient. The PhD student will take the lead on the full research programme: designing studies, analysing data, developing models, and co-producing interventions with DfT and other partners. The PhD student
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gas analysis, a GC/MS, and an HPLC/MS. DFT calculations will be performed using annual allocations on national high-performance computing centers. More details here: https://iramis.cea.fr/en/nimbe/lcmce
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, Materials Science, or related fields). experience with electronic-structure methods (e.g., DFT/TDDFT, excited states, highly-correlated method) and/or electromagnetism/plasmonics at the nanoscale; good
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by metal nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory