Research - Computed Mechanism |
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Our group attempts to gain a fundamental understanding of observed experimental activity by investigating reaction pathways. We achieve this through applying different computational modelling techniques, predominately DFT (density functional theory), to map potential reaction mechanisms. Working in tandem with experimental research groups, we can gain deep insights into factors that control reactivity. Close collaborations with synthetic chemists are key to ensuring our methodology and data accurately recreate what is seen in real life. We are priviledged to work with excellent collaborators, who help us achieve these goals. Rather than provide a list of the different reaction systems and mechanistic processes we have studied, please check out our publications page. |