Integration of DFT, molecular dynamics (MD), machine learning (ML) and artificial intelligence (AI) for:

• Elucidating structure–property relationships in molecular, hybrid materials

LORENZO TOMASI – DANIELE VECLANI – FILIPPO MONTI – TAINAH DORINA MARFORIO

• Drug discovery, risk assessment and nanomedicine design, including investigation of molecular interactions, prediction of biological responses, and optimisation of safety and performance profiles.

MARCO DANIELE PARENTI – DANIELE TEDESCO – LORENZO TOMASI – DANIELE VECLANI

• Design sustainable chemical processes, enabling predictive analysis, selective detection and the development of green materials and process intensification strategies.

PAOLO DAMBRUOSO – DANIELE VECLANI