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functional theory (DFT) calculations of NMR parameters, powder X-ray diffraction, and other complementary analytical techniques. The postdoctoral researcher will be responsible for planning and conducting
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carry out analyses using vibrational/electronic static and transient spectroscopy • You conduct DFT calculations # Organic synthesis • You synthesize substrates • Based on our
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will elucidate how silicon disrupts copper wetting and diffusion. A central aspect of this project is the development of a Density Functional Theory (DFT)-accurate machine-learned interatomic potential
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development of a Density Functional Theory (DFT)-accurate machine-learned interatomic potential (MLIP) for the multi-component steel system of interest. Ultimately, this simulation-driven framework will allow
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, for DFT activities Where to apply E-mail [email protected] Requirements Research FieldEngineering » Materials engineeringEducation LevelPhD or equivalent Skills/Qualifications The ideal
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Eligibility criteria Skills: • Strong knowledge of theoretical chemistry methods (DFT, MD, ab initio). • Experience with molecular modeling software (e.g., MOLPRO, DeMon2K). • Interest in interdisciplinary
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. Experience in solid-state batteries and well-acquainted with electrochemical characterization techniques of batteries. Direct first-hand experience with both inorganic synthesis and DFT modeling including wet
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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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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