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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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functional theory (DFT)-based approaches, coupled with effective continuum and/or tight-binding models derived from first-principles calculations. The project is part of a large, multi-institution
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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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Physics, Materials Science, Chemistry, Chemical Engineering, Applied Physics, or a closely related field with a focus on computational materials modeling. Density Functional Theory (DFT) for surfaces and