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- W2896312952 abstract "Conical intersections (CIs) are important features of photochemistry that determine yields and selectivity. Traditional CI optimizers require significant human effort and chemical intuition, which typically restricts searching to only a small region of the CI space. Herein, a systematic approach utilizing the growing string method is introduced to locate multiple CIs. Unintuitive MECI are found using driving coordinates that can be generated using a combinatorial search, and subsequent optimization allows reaction pathways, transition states, products, and seam-space pathways to be located. These capabilities are demonstrated by application to two prototypical photoisomerization reactions and the dimerization of butadiene. In total, many reaction pathways were uncovered, including the elusive stilbene hula-twist mechanism, and a previously unidentified product in butadiene dimerization. Overall, these results suggest that growing string methods provide a predictive strategy for exploring photochemistry." @default.
- W2896312952 created "2018-10-26" @default.
- W2896312952 creator A5009402523 @default.
- W2896312952 creator A5042777510 @default.
- W2896312952 creator A5074169376 @default.
- W2896312952 date "2018-01-01" @default.
- W2896312952 modified "2023-10-12" @default.
- W2896312952 title "Discovery of conical intersection mediated photochemistry with growing string methods" @default.
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- W2896312952 doi "https://doi.org/10.1039/c8cp04703k" @default.
- W2896312952 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6532651" @default.
- W2896312952 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30357173" @default.
- W2896312952 hasPublicationYear "2018" @default.
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