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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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described below. Research efforts will include application of density functional theory (e.g. QE, VASP, WIEN2K) and post-processing packages (e.g. ShengBTE, phono3py, Wannier90) packages to describe various
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at better understanding of ligand binding in solution and molten salts chemistry. Computational methods will primarily involve density functional theory calculations for molecular and periodic systems