Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost
Abstract: Over the last decades, theoretical photochemistry has produced multiple techniques to simulate the nonadiabatic dynamics of molecules.
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Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective
- Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas, Petr Slavíček and Basile F. E. Curchod
- Publication , Prediction challenge
Abstract: This work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser pulse, and the expected signal that will be recorded during a time-resolved megaelectronvolt ultrafast electron diffraction (MeV-UED).
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Monitoring the Evolution of Relative Product Populations at Early Times during a Photochemical Reaction
Abstract: Identifying multiple rival reaction products and transient species formed during ultrafast photochemical reactions and determining their time-evolving relative populations are key steps toward understanding and predicting photochemical outcomes.
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