Edmond Apaloo-Messan

EASIQ-Marcus: An Automated Workflow for Applying Marcus Theory to Computational Chemistry Output Files.

Single-electron transfer (SET) and energy-transfer (EnT) events play a central role in contemporary mechanistic proposals across photochemistry, electrochemistry, and catalysis. However, in routine computational practice, these steps are often treated less systematically than conventional bond-forming or bond-breaking...