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-principles and atomistic simulations with machine-learned interatomic potentials to: Model reaction pathways on metal-oxide surface, including adsorption, reactions and diffusion steps. Construct atomistic
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selectivity and permeability and ultrahigh water permeability combined with high salt rejection. The objective of this work is to construct atomistic models of MOFs/Polymers and Artificial Water-Channel
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, particularly machine-learned interatomic potentials, in the context of chemical research. Knowledge of atomistic and coarse-grained classical force fields. Experience creating and maintaining scientific software
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) with DFT atomistic simulations to investigate the electronic structure and defect states in wide bandgap semiconductor nanomaterials. The goal is to better understand and optimize function
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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
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Postdoctoral Research Associate- AI/ML Accelerated Theory Modeling & Simulation for Microelectronics
and 2D memristive materials). As a Postdoctoral Research Associate, you will contribute to research in these areas, bridging state-of-the-art atomistic and mesoscopic simulation methods as indicated
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atomistic simulations to overcome the limitations of traditional molecular dynamics approaches, which struggle to capture the experimentally relevant size (20–100 nm) and molecular complexity of LNPs. ML
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broad experience in the development of electronic structure methods and their application in order to perform atomistic simulations of molecules and materials. These include (but are not restricted
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-scale materials simulations Experience developing and applying machine-learning surrogates for atomistic simulations Excellent verbal and written communication skills Strong collaborative skills and the
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, Chemistry, or a related discipline. Required Certification, Licensure/Other Credentials Preferred Qualifications Knowledge/Skills/Abilities Experience in scientific programming, atomistic simulations and/or