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at the electrocatalytic interface under a magnetic field. The candidate will use AI-accelerated atomic-scale simulations, mainly in the framework of density functional theory, ab-initio molecular dynamics, and machine
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to perform multiscale modelling where we work independently from experiments, starting from the basic principles of quantum mechanics using so-called ab initio methods and propagating information
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institutions - Imperial College London. Responsibilities The prospective student will use computational methods, including ab-initio electronic structure simulations to study the fundamental properties
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matrix of MSRs. We will benchmark the framework against experimental data. Our approach consists in coupling ab-initio quantum and classical molecular dynamics (MD) modelling techniques with x-ray
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. Toher, and S. Curtarolo, Coordination corrected ab initio formation enthalpies, Nature Partner Journal Computational Materials 5, 59 (2019). doi.org/10.1038/s41524-019-0192-1 A comprehensive overview of
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in U.K. and optical spectroscopy at Chalmers University of Technology. Furthermore, the PhD student will perform first-principles calculations and ab initio molecular dynamics to investigate
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will rely on the experimental data and ab initio calculations provided by the project partners (IMPMC & IPGP in Paris) regarding the stability and properties of filled-ice phases. Using thermal
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electronic conductivity of cathodes. Ab initio-based approaches (such as DFT, AIMD, ab initio thermodynamics and kinetics) will be applied to perform a rapid and reliable screening of various compositions in
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on phosphorus species, and also for the missing reactions (S-P coupling, between radicals, ...) a major theoretical calculation work (ab-initio), of which the LRGP has the expertise. The kinetic model extended
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toolkit of ab initio techniques will enable tailored design down to the atomic scale. Project Aims This project will involve first principles calculations of semiconductor point-defect properties, which