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Field
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spin-lattice dynamics simulations, a framework that combines atomistic spin dynamics (magnons) with molecular dynamics (phonons), to investigate ways of manipulating spins in various magnetic systems
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adaptive integration methods designed to accelerate atomistic simulations. The approach to be developed will initially integrate spectroscopy data (XPS, SAX, SXRD) to generate candidate structures for S-S
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atomistic resolution. However, many chemically relevant processes involve rare events and activated transitions that occur on timescales inaccessible to conventional molecular dynamics simulations. Overcoming
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Materials. The learning objectives for this project are: (1) use atomistic simulation software and AI/ML techniques on sensing materials database development, (2) analyze the modeling results, and (3) learn
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the preponderance of surface and finite size effects. This project aims to dynamically track temperature-induced phase transitions at the nanoscale through atomistic simulations. Focusing on metallic alloys and
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and multiscale modelling of helium effects in irradiated Fe–Cr alloys. The position focuses on computational materials science and atomistic simulations. The successful candidate will contribute
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design rules to understand their chemistry and physics. You will combine coarse-grained and atomistic simulations with surrogate models and experimental insights (with Dr. Baumgartner) to understand
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experience in atomistic simulations is preferred. • Development or working experience of generative models in scientific applications (e.g., diffusion/flow model) and working experience with agents
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; High-throughput automated workflows for atomistic simulations; Atomistic modeling of the structure of materials; Simulation of molecular diffusion and molecular interactions with surfaces and/or
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | 25 days ago
the molecular mechanisms responsible for the nuanced signaling paradigms of GPCRs and how they lead to vastly different biological outcomes. Gaining atomistic insights into receptor-ligand interactions will allow