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Field
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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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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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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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. 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
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. Some experience with first-principle methods (FP/DFT) and/or other forms of electronic and magnetic structure theory and calculations is also expected. The successful candidate will have a strong
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validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
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assessment of CCUS value chains Reactor design, optimization, and sizing using phenomenological and/or CFD methods DFT and Molecular modelling linked to CCUS Strong analytical and problem-solving skills, with
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | 3 days ago
materials research group led by Dr. Mengen Wang is seeking a postdoc researcher to work on computational materials. The postdoc researcher will perform DFT calculations and develop methods to accelerate
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based on salt melts. The methods are primarily molecular dynamics simulations and small DFT calculations, but the software COSMO-RS may also be used. The postdoctoral fellow will be part of Prof. Patrik