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.
Congratulations to our PhD student Patrizia Mazzeo for her publication entitled "Multiscale Machine Learning Prediction of Infrared Spectra of Solvated Molecules" in the Journal of Chemical Theory and Computation. The work introduces a multiscale machine-learning molecular dynamics (MD) strategy for simulating infrared spectra of solvated molecules. This approach integrates an efficient sampling of environmental configurations with a hierarchical model that predicts forces and dipole moments as analytical derivatives of the energy, allowing IR spectra simulations from MD trajectories.
