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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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of radionuclides on clay mineral surfaces using DFT Kinetic Monte Carlo simulations with activation energy barriers as input to simulate large-scale interactions of nuclides with surfaces Preparation and
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at the Humboldt-Universität zu Berlin, where DFT calculations will be performed. running simulations and compare them to experimental results in close cooperation with the experimental group at IKZ. applying
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, or a related field. Have documented experience in some of the following: Computational materials modelling or quantum mechanical simulations (e.g. DFT, MD). Machine learning / deep learning (preferably
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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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Karlsruher Institut für Technologie (KIT) | Karlsruhe, Baden W rttemberg | Germany | about 2 months ago
-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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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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Institute for Laser, Plasma and Radiation Physics has an open position for a Scientific Researcher III with expertise in DFT-based numerical simulations for analyzing and characterizing material interfaces