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density functional theory, and atomic-scale simulations to investigate the decomposition of polymers using zeolite catalysts. The successful candidate will employ a combination of density functional theory
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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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with software engineering , especially for electronic-structure code. Demonstrated knowledge of relativistic physics, e.g., spin-orbit, and exchange-correlation methods in density-functional theory
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