Photo-induced charge transfer processes through molecular interfaces are studied using a first principles based approach. We present our parameter-free and fully quantum mechanical treatment of photoinduced electron transfer kinetics. We first benchmark the calculated rates against available measurements. We then use our approach to gain unique insight on several experimentally relevant systems. An example for photochemically activating a silicon carbide bond is described.

Predictive description of photo-induced electron transfer or transport through molecular-resolved interfaces

255th National Meeting (2018)

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