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be given the opportunity to copy over what they had previously submitted. All documents must be in English or include an official English translation. If you have questions about the application
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this position, you will employ molecular dynamics (MD) simulations to investigate the underlying atomistic mechanisms of LCI in steel grain boundaries and the inhibitory role of silicon. Your MD-based approach
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validation, this position addresses the underlying governing atomistic mechanisms. Within this position, you will employ molecular dynamics (MD) simulations to investigate the underlying atomistic mechanisms
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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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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
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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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Responsibilities Theory Quantum transport modeling using NEGF; first-principles materials and interface calculations using DFT (VASP, Quantum ESPRESSO, or equivalent). Atomistic spin dynamics