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The candidate will be involved in academic research under supervision of Prof. Dr. Roberto Iglesias. - Multiscale modelling using DFT and IA techniques. - Multiscale modelling using Molecular Dinamics and IA
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. Writing scientific articles. Presenting results at scientific conferences. Where to apply Website https://sede.uam.es/sede/piproyectos Requirements Research FieldBiological sciencesEducation LevelPhD
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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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approaches for constructing 2D heterostructures for DFT calculations Develop, implement, and apply new approaches for constructing 2D heterostructures; compare the results obtained with reference methods
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conceptual DFT (linear response function, Fukui functions) or QTAIM theory (delocalization index), and their validation on a set of compounds known from the literature - interfacing a MLIP (Machine-Learned
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of materials. The position requires extensive knowledge in performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to elucidate complex reaction mechanisms occurring
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learning techniques (RF, XGBoost, NN, SISSO) to screen all the possible compositions of the half-Heusler family in order to find high ZT materials. - Propose new ML methods. - Perform DFT calculations
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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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Minimum Qualifications: Ph.D. in Materials Science, Physics, Chemistry, Mechanical Engineering, or related fields Preferred Qualifications: Strong expertise in atomic-scale simulations (e.g., MD, DFT, ML-FF
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. Interpretation of experimental results and integration with theoretical/DFT insights in collaboration with computational partners. Active participation in synchrotron beamtime experiments (XANES, EXAFS) and post