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, chemistry, computational science, or a related field. Strong expertise in at least two of the following: density functional theory (DFT)/many-body methods, molecular dynamics (MD), machine learning (ML
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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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. 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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. 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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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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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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properties using time-dependent density functional theory and Monte Carlo methods, analysis and interpretation of data to validate theoretical models, manuscript development, and communication of research