At the 4th International Symposium on Photonic and Electronic Molecular Machines (PEMM) in Lyon, our PhD student Samuele Botticelli delivered an oral presentation entitled “A Frenkel Hamiltonian surface hopping approach to nonadiabatic dynamics of exciton-polaritons". In his contribution, Samuele presented a novel Extended Frenkel Exciton Model that, combined with Surface Hopping Molecular Dynamics, allows for the description of the properties and nonadiabatic dynamics of polaritonic states (hybrid light-matter states) in multichromophoric systems.
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.
Congratulations to our PhD student Amanda Arcidiacono for her work entitled "Atomistic simulations reveal the photoactivation mechanism of a carotenoid-binding photoreceptor", published on Proceedings of the National Academy of Sciences. The work combines diverse multiscale approaches to provide a computational understanding of the photoactivation cycle of the Orange Carotenoid Protein (OCP), a carotenoid-binding photoreceptor essential for the photoprotection of cyanobacteria.
Congratulations to our PhD student Luca Melega for his publication titled "A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry" in the Journal of Physical Chemistry A. The work presents an efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group symmetry.
