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simulation (classical and ab-initio molecular dynamics, DFT, simulations) Proficiency in programming languages like Python, C++, or Fortran for custom analysis tools. Experience in developing workflows
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quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms of molecular reactions occurring at the surface
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groups (specializing in atomistic simulations, DFT, AIMD) within Argonne National Lab, and other Labs and Universities in the US and across the world. The successful candidate will be expected to develop
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