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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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methods such as Density Functional Theory (DFT) and Molecular Dynamics (MD), and, optionally, in X-ray scattering or diffraction.For more information and to apply, please submit a cover letter, CV and a
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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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) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program based on Density Functional Theory, which can describe the atomic and electronic properties of systems
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proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation of material properties, electronic structure, and atomic-scale behavior
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Postdoc (f/m/d): Machine Learning for Materials Modeling / Completed university studies (PhD) in ...
using first-principles simulations software (density functional theory and related codes) # Automated Workflows:Utilize automated workflows on high-performance computing systems for efficient data
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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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assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation
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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