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responsibilities for this position include the development of computational models to simulate scintillator properties using time-dependent density functional theory and Monte Carlo methods, analysis and
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the underlying molecular structure. Primary responsibilities for this position include the development of computational models to simulate scintillator properties using time-dependent density functional theory and
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. Experience in asymmetric synthesis and the determination of enantiomeric excess. 2. Experience in using/applying density functional theory (DFT) 3. Evidence of independent funding
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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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to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic