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Development and Application of DFT Based Methods for Studying Transition Metal Oxide Catalysis
DownloadFall 2022
Transition metal oxides (TMOs) are commonly used as catalysts and catalyst supports in a variety of chemical transformations. Computational tools like density functional theory (DFT) are often used to study TMO catalyzed reactions, as TMOs are strongly correlated systems which require the...
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Spring 2024
Despite recent advancements in molecular dynamics (MD) methods, the computational costs of \emph{ab initio} molecular dynamics simulations for explicit solvation systems are still too significant. If accuracy is to be left uncompromised, new methods must be employed to reduce computational...