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(pure and metal-doped) and carbon chains in supernova ejecta. • Apply molecular dynamics (MD) methods to simulate the formation of alumina agglomerates. • Use ab initio wave function methods to model
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matter physics, with a staff of 450, including 175 researchers and lecturers. The MEM laboratory (CEA Grenoble) conducts research on the exploration of materials and devices using advanced simulation
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to investigate and develop novel ceramic electrolytes for next-generation composite solid-state batteries. Particularly halides and sulfides are of interest. By integrating atomistic simulations with experimental
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; previous experience as local contact at synchrotron XAS beamlines; knowledge of advance characterization techniques like XANES simulation and ab initio calculations (e.g. DFT). Good time management skills
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, please contact Duy Le at [email protected]. Responsibilities: The Postdoctoral Associate’s Responsibilities include but are not limited to: Performing computational modeling using DFT, GC-DFT, MD (AIMD
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semiconductors, including conjugated polymers. • Perform molecular dynamics simulations to investigate structural organization and molecular connectivity. • Carry out electronic-structure calculations
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field. Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results. Hands-on experience
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well as with theoretical researchers specializing in atomistic simulation, density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators
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and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT
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and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT