Theoretical and computational studies of complex materials Line of research We analyze the properties of complex materials using the most sophisticated computational and theoretical techniques. Among the various topics we find ionic liquids , nanostructured systems , complex molecules in interactions with metals and solvation processes. In order to characterize the dynamic and structural properties of such systems , the research group employs different techniques ranging from ab-initio calculations to molecular dynamics . Staff Supervisor: Enrico BodoUniversity staff: Paolo Postorino (PA) Dipartimento di fisica Publications Theoretical study of ionic liquids based on the cholinium cation. Ab initio simulations of their condensed phasesHydrogen Bonding as a Clustering Agent in Protic Ionic Liquids: Like-Charge vs Opposite-Charge Dimer FormationHydrogen Bonding Features in Cholinium-Based Protic Ionic Liquids from Molecular Dynamics SimulationsIsomerization patterns and proton transfer in ionic liquids constituents as probed by ab-initio computationSolvation Properties of the Actinide Ion Th(IV) in DMSO and DMSO:Water Mixtures through Polarizable Molecular DynamicsUnexpected proton mobility in the bulk phase of cholinium-based ionic liquids: New insights from theoretical calculations Theme and ERC Theme: MaterialsERC: PE4_6 Chemical physicsPE4_13 Theoretical and computational chemistryPE5_1 Structural properties of materials Traineeship offer Availability: two positionsCourse of study (advised): ChemistryIndustrial chemistry
