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(DFT) simulations and develop machine learning potentials to investigate zeolite-related systems. The role will focus on delivering research projects and promoting research excellence in this area. The
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position within a Research Infrastructure? No Offer Description Activities and context: The fellow will develop machine-learning interatomic potentials (MLPs), trained on density functional theory-DFT data
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-throughput first-principles (DFT/MD) simulations, and generative AI to predict, interpret, and design materials for energy storage, energy conversion, and electronic applications. The successful candidate will
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predictive MD simulations capable of resolving atomic-scale LCI mechanisms with near-DFT accuracy Investigate how silicon suppresses LCI, including its effects on grain boundary site competition and the
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generation, targeted atomistic simulations, structural descriptor extraction, and predictive models. The work will aim to establish links between local pore geometry, structural disorder, sodium adsorption
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health products, e.g. toothpaste. The simulations will utilize molecular dynamics and first principles DFT codes to model enamel surfaces and their interactions with the environment of the mouth. You will
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University of Girona (UdG) - Institute of Computational Chemistry and Catalysis (IQCC) | Spain | 2 months ago
, preferably in Python. Additional skills and experience considered positively:Experience in quantum mechanical calculations (e.g. DFT) Experience in molecular dynamics simulations Familiarity with Linux/Unix
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-learning interatomic potentials (MLIPs), density functional theory (DFT) calculations, and molecular dynamics (MD) simulations Specific Requirements PhD degree in mechanical or civil engineering, materials
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Chemistry or Material Sciences Specific Requirements · Knowledge of electrochemical processes. · Experience in materials simulation. · Knowledge of electronic structure methods (DFT, GW, etc.). · Previous
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with national/international collaborators from the ODUST consortium. • Access to HPC resources (e.g., IDRIS) for large-scale simulations. Where to apply Website https://emploi.cnrs.fr/Offres/CDD/UMR5299