carotenoids ocp xanthophyllsCongratulation 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.

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Dipartimento di Chimica e Chimica Industriale
Department of Chemistry and Industrial Chemistry
Via G. Moruzzi, 13 - Pisa, Italy
Corso di Dottorato in Scienze Chimiche e dei Materiali
Doctoral School in Chemistry and Material Science
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