Question
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
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 ?
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Computational methods such as density functional theory DFT and molecular dynamics MD simulations play a crucial role in the rational design and optim...
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Elementary Principles of Chemical Processes
Authors: Richard M. Felder, Ronald W. Rousseau
3rd Edition
978-0471687573, 9788126515820, 978-0-471-4152, 0471720631, 047168757X, 8126515821, 978-0471720638
