Computational Photochemistry in Action: Charges, Crossings and Control Event

Levels of theory - systematic hierarchies of computational approximations, useful in their own right - were central to the development and widespread adoption of electronic structure theory calculations in chemistry. Through examples drawn from ultrafast science, biomolecular spectroscopy and astrochemistry, this talk will explore the extent to which levels of theory can be identified for calculating molecular excited states. Realistically describing geometry changes following electronic excitation, including those leading to extended conical intersection seams, are central to this work.

If you would like to meet with Mark please contact Chris C.Skylaris@soton.ac.uk