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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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-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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