5 density-functional-theory-molecular-dynamics Postdoctoral positions in United States
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to apply. We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular dynamics, and materials chemistry. Strong
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deposition (ALD). The project involves performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms
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at better understanding of ligand binding in solution and molten salts chemistry. Computational methods will primarily involve density functional theory calculations for molecular and periodic systems
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-learning trained using the van der Waals corrected hybrid density functional theory (DFT) enabled SeA approach [J. Chem. Theory Comput. 19, 4182 (2023)]. The SeA approach is an accurate and efficient high
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synthetic and additional characterization needs. High-performance computing facilities will also be made available and the successful candidate will use density functional theory calculations to predict