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wide range of scientific skills, with each supervisor covering a specific area of expertise (DFT and Thermodynamics, Kinetics, Molecular Dynamics and ML potentials). The candiadte will contribute to a
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-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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BET/DFT surface area analysis, DSC, x-ray diffraction, Raman and IR spectroscopy etc. It is also planned to use synchrotron radiation facilities. Qualifications To be admitted for studies at third-cycle
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interatomic-potentials (MLIPs), refined for molten salt mixtures hosting other nuclear material solutes. We will perform density functional theory (DFT) calculations and molecular dynamics (MD) simulations
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. The candidate will be engaged in synthesis of new materials and characterization of these materials using BET/DFT surface area analysis, DSC, x-ray diffraction, Raman and IR spectroscopy etc. It is also planned
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. The candidate will be engaged in synthesis of new materials and characterization of these materials using BET/DFT surface area analysis, DSC, x-ray diffraction, Raman and IR spectroscopy etc. It is also planned
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to either first-principles calculations or AI supported database management of high-throughput type calculations/simulations. Basic knowledge of density functional theory (DFT) is beneficial. Strong
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suited to electronic structure and electron spectroscopies of large systems at the atomistic level, such as DFT and TDDFT. Scientific: i) to develop a new computational method to describe spectroscopy
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plan: - Stage 1: Support in the structural characterization and physicochemical properties and reactivity of complexes derived from chelating systems by means of DFT or more sophisticated computational
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grand-canonical DFT, treating the electrochemical potential explicitly and the solvent implicitly. A part of the mechanistic study, related to the adsorption/desorption of reactants and products, will be