Development and application of QM/MM methods to study chemical reactions in complex molecular systems Line of research By means of advanced molecular theories we model the environmental effects on the electronic structure of chemical/molecular systems. By such an approach we estimate - among others - the electronic spectrum of solutes as well as how an enzyme modifies the free energy profile of a chemical reaction. For further information: https://sites.google.com/a/uniroma1.it/marcodabramo-eng/research Staff Supervisor: Marco D'AbramoDepartment staff: Alessio OlivieriMaria Laura De SciscioGiuseppe Chen ChengAlessandro Nicola Nardi Publications Photoinduced electron transfer in a dichromophoric peptide: a numerical experimentTheoretical calculation of the pyrene emission properties in different solventsOn the nature of DNA hyperchromic effect2‐(Hydroxyimino)aldehydes: Photo‐ and Physicochemical Properties of a Versatile Functional Group for Monomer Design Collaborations National collaborations: Aschi Massimiliano (DSFC, Università degli Studi dell'Aquila)Amadei Andrea (Università degli Studi di Roma Tor Vergata) Theme and ERC Theme: Biosystems and materials modellingERC: PE4_1 Physical chemistryPE4_12 Chemical reactions: mechanisms, dynamics, kinetics and catalytic reactionsPE4_13 Theoretical and computational chemistry Traineeship offer Area di ricerca: Physical chemistryAvailability: two positionsCourse of study (advised): ChemistryIndustrial chemistry
