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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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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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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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, 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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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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synthesis. SERS detection. DFT calculation. Where to apply Website https://sede.uvigo.gal/public/catalog-detail/27660208 Requirements Research FieldChemistry » Physical chemistryEducation LevelPhD
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project will employ calculations based on density functional theory (DFT) and extensions of DFT, such as DFT+U and DFT in combination with dynamical mean-field theory (DMFT). It is embedded in a consortium
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Center for Scientific Research, France) experiments. DC10 - Objectives: Use DFT, stochastic sampling, and Machine Learning acceleration to model reaction mechanisms and enantioselectivity of chiral
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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