DMI/MEMS Seminar Presented by Prof Mariana Rossi

TITLE: The quantum properties of molecular interfaces Abstract: 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 [5,6]. [1] J. Chem. Phys. 154, 170902 (2021); [2] J. Chem. Theory Comput. 17, 7203- 7214 (2021); [3] J. Chem. Phys. 159, 014103 (2023); [4] arXiv:2411.10994 (2024) [5] J. Chem. Phys. 156, 194106 (2022); [6] J. Phys. Chem. Lett. 14, 6850 (2023)