[4] Since 2007, Barbatti has been the leading developer of the Newton-X platform,[5] a software collection for dynamics and spectrum simulations, using surface hopping and the nuclear ensemble approach.
Using dynamics and other quantum chemical methods, his research has focused on the simulations of the ultrafast photochemistry and photophysics of organic molecules.
Among his main contributions, Barbatti, in collaboration with Hans Lischka, delivered a comprehensive map of the internal conversion channels of nucleobases.
Barbatti also discovered a new internal conversion mechanism, allowing molecules quickly return to ground state.
Barbatti and his colleagues at the Federal University of Paraiba have shown that CH...Cl hydrogen bonds can be formed in small molecules in the gas phase.