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recent or future doctoral degree recipient interested in conducting research supporting the mission of the U.S. Department of Energy's (DOE), Office of Science, Fusion Energy Sciences research and
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characterization, Density functional theory of dielectrics, Polymer synthesis, and fabrication High voltage phenomena Interested applicants should submit a CV and three journal publications. BACKGROUND CHECKS
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. Anharmonic spectra for PAHs can be calculated using 2nd order Vibrational Perturbation Theory on Density Functional Theory derived Quartic Force Fields but are computationally very expensive when considering
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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
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density functional theory (DFT) Evidence of independent funding Downloading a copy of our Job Description Full details of the role and the skills, knowledge and experience required can be found in the Job
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of enantiomeric excess. Experience in using/applying density functional theory (DFT) Evidence of independent funding Downloading a copy of our Job Description Full details of the role and the skills, knowledge and
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using molecular mechanics and hybrid QM/MM methods. Applying density functional theory, correlated wavefunction methods (e.g., MP2, CCSD(T)), and multiconfigurational approaches (e.g., CASSCF, CASPT2
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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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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
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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