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physics.chem-ph2024
AtmoSpec -- A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds
Daniel Hollas, Basile F. E. Curchod
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantit…
physics.chem-ph2024★ 21 cited
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 +2
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…