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Electronic Structure and Data-Driven Materials Design
Brookhaven National Laboratory is committed to employee success and we believe that a comprehensive employee benefits program is an important and meaningful part of the compensation employees receive. Review more information at BNL | Benefits ProgramIn this position, you will conduct first-principles simulations and data-driven analyses to understand and design catalytic materials with targeted redox and adsorption behavior. You will combine density functional theory, thermodynamics, and automated Python-based workflows to generate physically grounded datasets describing oxidation states, defect formation, and surface reactivity under
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