A.Mattoni research concerns the multiscale modeling of functional nanohybrid materials for photovoltaics and energy. We make extensive use of classical molecular dynamics  to study thermodynamics and to model the realistic structural and chemical complexity of materials.

A major part of the activity concerns the development of force fields for hybrid materials:

The ionic interatomic potentials for hybrid perovskites (MYP0) have been widely adopted in literature (> 2000 citations).

Developments include MYP1 models for water interactions; many-body and polarizable MYP2 models for crystal growth;

Machine-Learning models for accurate energetics and phase transitions