Theory and Computational Modelling

During the last decades, alongside to the traditional experimental and theoretical approaches, the computational method strongly stood out, and nowadays it represents the third paradigm of Science. The main advantage of computer simulations within the Chemical Sciences lies in the possibility of providing detailed – otherwise difficult-to-achieve – information at the (sub)molecular level and on complex chemical reaction networks, similarly to a sort of “theoretical microscope”.

The computational activity at IPCF is mainly focused on the so-called multi-scale approaches, in which each atom of a given chemical system is considered individually, and it is treated according to the laws of a) quantum mechanics in the framework of ab initio methods, which allow an accurate modelling of the electronic structure of the systems under investigation; b) classical mechanics that, by using a properly parameterized force field, allows expanding the investigated spatial and temporal scales.

The research activities carried out at IPCF are strongly interconnected to the development of innovative materials, to fundamental physics and chemistry and to the spectroscopy, also of molecules of prebiotic interest.

Computational Modelling Laboratory – Messina

NanosoftLab (Light Scattering Theory) – Messina

RheoLab – Pisa