#conicalintersection

Impacts of hydroxylation on the photophysics of chalcones: insights into the relation between the chemical composition and the electronic structure A combined theoretical/experimental study of the photoreactivity of two flavylium-derived chalcones, 2,4,4′-trihydroxychalcone and 2,4′-dihydroxychalcone, at the multiconfigurational wavefunction leve...

An old article in Theoretical Organic Photochemistry. The multistate reaction manifold includes optimized and characterized conical intersections and intersystem crossings.

pubs.rsc.org/en/content/a...

#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky

Last #JournalClub of 2024 by Ovidiu Tirnovan on “diabolical funnels”, i.e., the #conicalintersection with #compchem and #machinelearning www.grynova-ccc.org/journal-club...