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to compute the predicted ZTs via first principles calculations. - Computer simulations: ML + DFT - Scripting (Python) - Analysis of the results + writing publications - The position is part of an ANR-DFG
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performing DFT/MLIP molecular dynamics simulations; - Analyzing and exploiting results, as well as writing activity reports and scientific publications and presenting results at conferences and working groups
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with near-DFT fidelity. Perform MD simulations to quantify thermal transport across interfaces and evaluate phonon coupling/phonon scattering mechanisms. Derive design rules relating synthesis to thermal
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areas of nanoscience and nanotechnology. Job Title: Postdoctoral Researcher (Computational Materials Science - AI for Catalysis) Research area or group: Theory and Simulation Group The Australia-Spain
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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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Sequestration by demonstrating at least some of the following competencies. Experimental development, testing, and demonstration of novel CCUS technologies Process simulation, cost, life cycle, and social
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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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ML surrogate models for electronic structure and electrostatic potential in 2D materials Perform large-scale materials simulations (e.g., DFT, tight-binding, continuum models) to generate training and
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areas of nanoscience and nanotechnology. Job Title: Senior Postdoctoral Researcher Research area or group: Theory and Simulation Group Description of Group/Project: The Theory and Simulation Group has
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advanced characterization methods of inorganic materials and their assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics