Abstract:Advances in the evolving field of atomistic simulations provide continuous insights for the design and fundamental understanding of novel molecular photoswitches. Here, we use state-of-the-art enhanced simulation techniques to unravel the complex, multistep chemistry of donor-acceptor Stenhouse adducts (DASAs), revealing a plethora of newly discovered thermal pathways. We use enhanced sampling simulations to drive reaction discovery, followed by refinement of newly observed pathways with more accurate ab initi… Show more
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