{"id":241,"date":"2026-07-13T22:14:16","date_gmt":"2026-07-13T20:14:16","guid":{"rendered":"https:\/\/people.unipi.it\/lorenzo_cupellini\/?p=241"},"modified":"2026-07-13T22:14:17","modified_gmt":"2026-07-13T20:14:17","slug":"new-light-on-the-excited-states-of-xanthophyll-carotenoids","status":"publish","type":"post","link":"https:\/\/people.unipi.it\/lorenzo_cupellini\/new-light-on-the-excited-states-of-xanthophyll-carotenoids\/","title":{"rendered":"New light on the excited states of xanthophyll carotenoids"},"content":{"rendered":"\n

Xantophylls are oxygenated derivatives of carotenes, which play essential roles in photosynthetic light harvesting and photoprotection. Their unique and tunable photophysical properties arise from their complex electronic-state manifold, but the accurate description of their excited states at a feasible computational cost remains challenging.\u00a0<\/p>\n\n\n

\n
\"\"<\/a><\/figure>\n<\/div>\n\n\n

In this work published on JCTC, we compared three cost-effective methods, DFT\/MRCI, FOMO\u2013CI, and MRSF-TDDFT, in the descriptions of the excited states for a representative set of xantophylls. To overcome the complexity of the excited-state manifold and consistently characterize electronic states across methods, we proposed a multiple-property-based diabatization (MPD) strategy. We sought to provide a strategy for understanding xanthophyll photophysics with cost-effective methods. <\/p>\n\n\n\n

We found out, somewhat surprisingly, that these methods provide a very similar picture of the excited state manifold along the excited-state relaxation coordinates, although the MRSF results are strongly dependent on the functional. Overall, our work supports the use of cost-effective methods to describe the excited-state dynamics of xanthophylls.<\/p>\n\n\n\n

Arcidiacono, A., Martini, V., Cupellini, L. & Pedraza-Gonz\u00e1lez, L.
Modeling Xanthophyll Excited States via Cost-Effective Quantum Chemistry methods and Property-Based Diabatization<\/strong>
J. Chem. Theory Comput.\u00a0<\/em>(2026) https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.6c00637<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

Xantophylls are oxygenated derivatives of carotenes, which play essential roles in photosynthetic light harvesting and photoprotection. Their unique and tunable…<\/p>\n

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