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‑chemical calculations on organic small molecules and π‑conjugated systems. • Conduct periodic DFT simulations to explore electronic band structures and transport. • Analyse charge transport, thermoelectric
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properties of Li-rich three-dimensional materials for lithium battery cathodes using density functional theory (DFT), molecular dynamics, cluster expansion, machine learning computational techniques. This work
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, MD simulation, DFT modeling) Numerical methods in mechanics of materials for fatigue If interested, please send your application materials with the subject line “Postdoc in AM” to Dr. Amir Mostafaei
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formation of polyhalogens. The applied methods will include first principles methods like DFT, both for finite and periodic systems, ab initio molecular dynamics simulations and calculations of various
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behavior within the storage system to optimize design and performance. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational
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advanced characterization methods of inorganic materials and their assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics
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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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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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related field Preferred Qualifications: Expertise in quantum chemistry of biomolecular or metal-coordination systems Experience with DFT, correlated wavefunction methods (e.g., MP2, CCSD(T)), and/or
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the development of hierarchical computational materials discovery schemes combining random structure searching, machine learning, atomistic, and density functional theory (DFT) calculations to accurately and