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using machine learning and state-of-the-art DFT and DFPT code-packages. The project will be performed in close collaboration with various research groups in the UK and USA. Research and performing
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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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validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
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Sequestration by demonstrating at least some of the following competencies. Experimental development, testing, and demonstration of novel CCUS technologies Process simulation, cost, life cycle, and social
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. At the same time, you will develop computational tools (effective-model simulations and/or first-principles modelling), analyse theoretical and experimental data, and interpret the behaviour of the engineered
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simulations to determine key material properties, and analyzing and classifying experimental and theoretical data. The successful candidate will prepare technical and scientific reports, contribute to project
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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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No Desired Start Date 11/10/2025 Job Summary Candidate will work on DFT and atomistic simulation study and experimental development of battery cathode materials in close collaboration between BEACONS and
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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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physics scale with the component-level scale to simulate the thermomechanical response of the full first wall/blanket structures during fusion reactor operation. Villanova is a Catholic university sponsored