How do computational methods such as density functional theory (DFT) and molecular dynamics simulations contribute to the
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How do computational methods such as density functional theory (DFT) and molecular dynamics simulations contribute to the rational design and optimization of catalyst materials for specific chemical transformations ?
Expert Answer:
Computational methods such as density functional theory DFT and molecular dynamics MD simulations play a crucial role in the rational design and optim... View the full answer
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