Congratulations to our PhD student Amanda Arcidiacono for her publication entitled "Modeling Xanthophyll Excited States via Cost-Effective Quantum Chemistry methods and Property-Based Diabatization" in the Journal of Chemical Theory and Computation. Xantophylls play essential roles in photosynthetic light harvesting and photoprotection in biological systems, but the accurate description of their excited states at a feasible computational cost remains challenging.
This work compares cost-effective methods in the descriptions of the excited states for a representative set of xantophylls and proposes a multiple-property-based diabatization (MPD) strategy for consistently characterize electronic states across methods. This analysis provides a strategy for understanding xanthophyll photophysics and offers practical guidance for modeling their excited states with cost-effective methods.
To know more, check out the work at https://pubs.acs.org/doi/full/10.1021/acs.jctc.6c00637
