A community challenge showed that nonadiabatic molecular dynamics can qualitatively predict time-resolved MeV-UED signals for cyclobutanone photochemistry, but electronic-structure choices strongly affect the results.
Suchan \ and\ author J
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Perspective on a challenge: predicting the photochemistry of cyclobutanone
A community challenge showed that nonadiabatic molecular dynamics can qualitatively predict time-resolved MeV-UED signals for cyclobutanone photochemistry, but electronic-structure choices strongly affect the results.