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.
Our PhD student Alessia Cinci has published a new scientific paper in collaboration with the research group of Prof. Wolfgang Weigand (University of Jena, Germany), following a research stay carried out within the group between May and June 2025. During the exchange period in Jena, the synthesis and structural characterization of a new organic proligand (ferrocenyl bithiophene-2,2′-yl thioketone) and of two new dinuclear iron complexes, obtained by reacting the proligand with Fe3(CO)12, were carried out.
Congratulations to our PhD student Lorenzo Bonaldi for his scientific publication entitled “Multivariate approach for the optimization of sucrose ethanolysis: Paving the way to the exploitation of sucrose-rich by-products”. In this work, the optimisation of ethyl levulinate (EL) synthesis from sucrose via direct alcoholysis was investigated as a valorisation strategy.
Congratulations to our PhD student Marco Bazi for the recent scientific publication entitled "Rare-Earth Salicylate Phenanthroline Complexes Cause Cell Death in Human Tumor Cells". Rare-Earth mononuclear complexes can express a relevant antiproliferative effect against human ovarian carcinoma cell lines. Rare-Earth N,N-dibutylcarbamate [RE(O2CNBu2)3] was reacted with salicylaldehyde as protic reactant and phenanthroline as neutral ancillary ligand.
