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.
Congratulations to our PhD student Elena Betti for her publication entitled "Quantum chemical modeling of energy flow and photoprotection in photosystem II" in the journal Cell Report Physical Science. The work presents a quantum chemical model of the large protein supercomplex Photosystem II, a complex biomolecular machine which allows plants to thrive under changing environmental conditions.
Congratulations to our PhD student Piermarco Saraceno for his publication titled “Evaluation of approximate lineshape theories for photosynthetic light-harvesting antennae” in The Journal of Chemical Physics.This work examines the reliability of widely used approximate lineshape theories for modeling optical spectra in multichromophoric pigment–protein complexes, where excitonic and vibronic interactions are strongly intertwined.
