Congratulation to our PhD Mattia Bondanza for his publication on JPCL "Excited States of Xanthophylls Revisited: Toward the Simulation ofBiologically Relevant Systems". Xanthophylls are a class of oxygen-containing carotenoids, which play afundamental role in light-harvesting pigment−protein complexes and in many photoresponsive proteins. The complexity of the manifold of the electronic states and the large sensitivity to the environment still prevent a clear and coherent interpretation of their photophysics and photochemistry.
In this Letter, we compare cutting-edge ab initio methods (CC3 and DMRG/NEVPT2) with time-dependent DFT and semiempirical CI (SECI) on model keto-carotenoidsand show that SECI represents the right compromise between accuracy and computational cost to be applied to real xanthophylls in their biological environment.
Link: https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c01929
