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SUMMARY:Exploring the Intersection Seam: Insights into Photochemical Prope
 rties - Prof. Elisa Pieri\, University of North Carolina at Chapel Hill
DTSTART:20240122T143000Z
DTEND:20240122T150000Z
UID:TALK210676@talks.cam.ac.uk
CONTACT:Dr Philipp Pracht
DESCRIPTION:In the field of photochemistry\, the role of theoretical chemi
 stry in designing new photoactive molecules is increasingly significant\, 
 driven by enhanced computational capabilities and the data science revolut
 ion. Consequently\, grasping the mechanisms governing photochemistry is cr
 itical for effective theoretical molecular design. While nonadiabatic mole
 cular dynamics is the technique of election for predicting photochemical o
 utcomes\, its computational demands can be substantial (especially in the 
 context of proteins and fluorescent probes)\, often necessitating prior kn
 owledge of the photochemistry under investigation. Can a “simpler” exp
 loration of the intersection seam give us access to photochemical properti
 es? Addressing this challenge\, we present and discuss the Nonadiabatic Na
 noreactor\, a novel tool that extensively samples the intersection space b
 etween two electronic states via seam-constrained metadynamics to pinpoint
  key conical intersections and link them to accessible photoproducts. Addi
 tionally\, we show that the energetical accessibility of conical intersect
 ions dictates brightness in fluorescent proteins\, offering insights into 
 the design of light-driven molecular systems.
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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