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modeling of x-ray spectroscopies sensitive to molecular chirality; simulations of x-ray–induced ultrafast electron-transfer, decay, and nuclear dynamics in gas- and liquid-phase systems; and the development
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dynamics. This position focuses on advancing fundamental understanding of light-matter interactions with direct relevance to energy conversion. The research involves exploring the excited-state dynamics and
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. Quantum Mechanical Calculations: - Performing first-principles based or Density Functional Theory (DFT) calculations for molecules/materials and interphases - Utilizing Molecular Dynamics (MD) simulations
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developing LLM-based applications using Python APIs. Experience with large scale molecular dynamics (MD) packages e.g. lammps Experience with version control (e.g., Git) and collaborative software development
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characterization with advanced computational chemistry tools, including molecular dynamics, density functional theory and Grand Canonical Monte Carlo simulations. Position Requirements A recent or soon-to-be
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to the Lab’s broader effort in CH4 and CO2 utilization R&D. The role will require the individual to work with personnel that perform machine learning and molecular simulations and electrochemical device testing