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SUMMARY:Modelling Excited State Processes in Molecular Crystals  - Dr Rach
 el Crespo-Otero\, University College London
DTSTART:20250205T143000Z
DTEND:20250205T153000Z
UID:TALK223750@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The study of photoexcitations in molecular aggregates faces th
 e twofold problem of the increased computational cost associated with exci
 ted states and the complexity of the interactions among the constituent mo
 nomers. A mechanistic investigation of these processes requires the analys
 is of the intermolecular interactions\, the effect of the environment\, an
 d 3D arrangements or crystal packing on the excited states. A considerable
  number of techniques have been tailored to navigate these obstacles\; how
 ever\, they are usually restricted to in-house codes and thus require a di
 sproportionate effort to adopt by researchers approaching the field. In th
 is talk\, I will describe some techniques implemented in our group to inve
 stigate excited state processes in molecular crystals\, considering electr
 ostatic embedding approaches and their use for studying nonadiabatic dynam
 ics. I will showcase a recent application for studying singlet fission in 
 the pentacene crystal.
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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