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synthesis. SERS detection. DFT calculation. Where to apply Website https://sede.uvigo.gal/public/catalog-detail/27660208 Requirements Research FieldChemistry » Physical chemistryEducation LevelPhD
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project will employ calculations based on density functional theory (DFT) and extensions of DFT, such as DFT+U and DFT in combination with dynamical mean-field theory (DMFT). It is embedded in a consortium
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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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molecular photoswitches and photochromic systems. Skills in DFT calculations and data interpretation. Publications in peer-reviewed international journals. LanguagesENGLISHLevelExcellent Research
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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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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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, Raman spectroscopy and HPLC/GC-MS. Computational and Theoretical Analysis: Collaborate on DFT modeling of bond dissociation free energies (BDFE) and charge transfer energetics. Data Analysis and Reporting
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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