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of Power, Fuels & Chemicals under the mentorship of Michael Gao. This project will be hosted at the NETL Albany, Oregon campus. This project explores atomistic understanding of mechanical behavior
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Materials Science section at TU Delft is actively engaged in developing fundamental understanding for next-generation circular steelmaking. Using advanced atomistic modelling techniques, you will unravel
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-generation circular steelmaking. Using advanced atomistic modelling techniques, you will unravel the atomic-scale competition between copper and silicon at grain boundaries and oxide interfaces, delivering
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-driven atomistic modeling and AI-accelerated cheminformatics to join the Otaniemi Center for Atomic-scale Materials Modeling (OCAMM), hosted by the Department of Chemistry and Materials Science (CMAT
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, Integrity, Teamwork, Safety, and Service Preferred Qualifications: Deep expertise in atomistic and multiscale simulation methods (e.g., MD, enhanced sampling, QM/MM) Experience improving performance and
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and application of methods for simulating magnetism, particularly atomistic and multiscale simulations. The successful candidate will have the opportunity to collaborate with leading experimental and
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the Peng Research Group . The successful candidate will conduct research at the intersection of scientific AI, atomistic simulation, computational catalysis, and data-driven materials discovery. The position
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reactions, catalyst surfaces and interfaces, reaction mechanisms, activity and selectivity develop reproducible atomistic simulation and high-throughput workflows using Python, ASE and relevant DFT software
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generation, targeted atomistic simulations, structural descriptor extraction, and predictive models. The work will aim to establish links between local pore geometry, structural disorder, sodium adsorption
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interiors. This work will rely on large-scale atomistic simulations paired with machine-learning interatomic potentials. Duties: ● The postdoc will generate density functional theory reference data, use