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have expertise and experience in executing density functional theory (DFT) calculations, microkinetic modeling, kinetic Monte Carlo simulations, and Machine learning methods. Minimum Qualifications: Must
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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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Density Functional Theory (DFT) calculations. Application Process: Interested Candidates should contact Dr. Mausumi Mahapatra via email at mmahapatra1@luc.edu . Applicants are required to submit their CV
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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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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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functional theory (DFT) outputs for representative quantum paraelectrics and use these force fields to perform lattice-dynamics simulations with explicit quantum mechanical treatment of the nuclei. Profile A
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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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members working on novel high-resolution microscopy techniques to experimentally quantify transition probabilities, alongside density functional theory (DFT) calculations of defects in feldspar. This inter
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purification. The postdoc will perform theoretical simulations of 3D/2D materials by primarily Density Functional theory (DFT), for identification of ground state crystal structure, composition and properties