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.

© Università degli Studi di Roma "La Sapienza" - Piazzale Aldo Moro 5, 00185 Roma