Modeling of catalytic processes promoted by transition metal and rare earth complexes in homogeneous or heterogeneous phase Line of research The research activity is intended to give theoretical support to the experimental results of catalytic processes in collaboration with prof. Tobin Marks, (Northwestern University, IL, USA. In particular, my contribution within the collaboration is aimed at explaining the kinetic and thermodynamic data deriving from the experimental activities through the formulation of a reaction mechanism and of the relative energy profile, expressing all the factors that determine the catalytic behavior at the atomic/molecular. Modeling is based on quantum mechanical methodologies (DFT) Staff Supervisor: Alessandro Motta Publications Mechanistic Study of Homoleptic Trisamidolanthanide-CatalyzedAldehyde and Ketone Hydroboration. Chemically Non-InnocentLigand ParticipationRapid atom-efficient polyolefin plastics hydrogenolysis mediated by a well-defined single-site electrophilic/cationic organozirconium catalystChemodivergent Organolanthanide-Catalyzed C−H α Mono-Borylation of PyridinesHomoleptic Lanthanide Amide Catalysts for Organic Synthesis: Experiment and Theory Collaborations International collaborations: Marks Tobin, J. (Northwestern University) Fundings and awards Fundings: CINECA ISCRA projects Theme and ERC Theme: Biosystems and materials modellingERC: PE4_12 Chemical reactions: mechanisms, dynamics, kinetics and catalytic reactionsPE4_13 Theoretical and computational chemistryPE5_13 Homogeneous catalysis Traineeship offer Area di ricerca: Physical chemistryInorganic chemistryAvailability: one positionCourse of study (advised): ChemistryIndustrial chemistry
