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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
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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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molecular dynamics simulations across multiple resolutions, most likely from the atomistic to the coarse grained level, using a variety of force fields and computational methods. Run large-scale simulations
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, pharmacophore modelling, and quantitative structure-activity relationship (QSAR) analyses. Advanced practical knowledge of molecular docking and molecular dynamics simulations (GROMACS/AMBER), covering everything
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experience with DFT codes will be very highly valued. • Knowledge of chemical reactions and how to model them through computer simulations is highly valued. • Knowledge of classical molecular dynamics
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projects include various stages of original contributions and impactful innovations, such as theory, modeling, simulation, nanofabrication, assembly, test, validation, in vitro and in vivo experiments
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valued. · Knowledge of chemical reactions and how to model them through computer simulations is highly valued. · Knowledge of classical molecular dynamics, including Machine Learning Interatomic Potentials
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build using molecular dynamics, the MACE foundation models and density functional theory. Main Tasks and responsibilities: AI4LSQUANT aims to accelerate quantum modelling by learning fast, accurate
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comprehensive computational modules that simulate the microbial behavior of bioproducts and quantify/estimate their resource dependencies across various scales. This PhD position is part of a unique