Principal Investigator: Dr. Mariana Rossi

Located at: Max-Planck-Institut für Struktur und Dynamik der Materie (MPSD), Hamburg

Project A06 develops a machine-learning framework to predict the structure and electronic behavior of large molecular–2D material systems with high accuracy. It simulates donor–acceptor molecules on materials like graphene and hBN, capturing electron–phonon interactions, charge transfer, and temperature effects. The goal is to understand how 2D materials influence molecular properties at the atomic scale.

Theoretical methods: machine-learning