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Perspective on a challenge: predicting the photochemistry of cyclobutanone
JiÅà JanoÅ¡, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
Limitations of MRSF-TDDFT for Applications in Photochemistry
JiÅà JanoÅ¡, Andrew J. Orr-Ewing, Basile F. E. Curchod +1
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical process…
Imaging the Photochemistry of Cyclobutanone using Ultrafast Electron Diffraction: Experimental Results
A. E. Green, Y. Liu, F. Allum +27
We investigated the ultrafast structural dynamics of cyclobutanone following photoexcitation at nm using gas-phase megaelectronvolt ultrafast electron diffraction. Our inv…