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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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methods to simulate between functional chemically active surfaces and molecules/liquids. Central methodologies include: static DFT calculations; TBMD and AIMD; classical atomistic and coarse-grained
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techniques, including (TD)DFT and post-DFT analyses, alongside spin dynamics simulations. The primary goal is to investigate how collective excitations and topological effects influence quantum transport 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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a Research Infrastructure? No Offer Description Chiral Nanocluster Materials (CHIRALNANOMAT), https://cordis.europa.eu/project/id/101227458 involving 13 PhD students across 7 European countries for 3
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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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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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link structure-property relationships from DFT, MD, phase-field, TEM/SEM, and other multimodal datasets from simulation and experiment Develop benchmarking protocols and toolkits to evaluate AI models