The quantum properties of molecular interfaces

Weakly bonded interfaces composed by molecular and solid-state inorganic materials give rise to a rich variety of nuclear motion and tunable nuclear structure that is tightly connected to diverse electronic properties in these systems. In my talk, I will discuss how we push the limits of density-functional theory and different ab initio techniques that capture nuclear motion to unravel the properties of realistic interfaces [1].
I will discuss how they can be connected to first-principles electronic structure and machine-learning approaches [2,3]. Applications where the quantum nature of the nuclei become indispensable to assess structural and electronic properties these interfaces will be shown and discussed [4], as well as how these can be characterised by the simulation of experimentally observable quantities like tunneling rate constants and advanced vibrational spectroscopy

Speaker: Mariana Rossi, Max-Planck Institute, Hamburg, Germany