Physical Chemistry Seminar: Professor Mariana Rossi, Max Planck Institute
About the Seminar
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 characterized 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)
About the Speaker
Mariana was born in Campinas, SP, Brazil, and studied Physics (bachelor and masters) in the University of São Paulo. In her masters, she worked with electronic structure theory and theories for charge transport under the supervision of Prof. Antônio José Roque da Silva and Prof. Adalberto Fazzio. She then moved to Berlin, Germany, to do her Ph.D. in the Fritz Haber Institute of the Max Planck Society, under the supervision of Prof. Volker Blum and Prof. Matthias Scheffler. In her Ph.D. she worked with structure determination of biomolecules from first-principles electronic structure methods. Her first post-doc was at the University of Oxford with Prof. David Manolopoulos, where she learned about path integral methods and approximate quantum dynamics. She then did another post-doc in the École Polytechnique Fédèrale de Lausanne with Prof. Michele Ceriotti, where she joined ab initio and path integral simulations with machine-learning techniques. From the end of 2016 to the end of 2019, she led the independent Otto Hahn Group "Simulations from Ab Initio Approaches" in the Fritz Haber Institute, Berlin. Since January 2020, she is the head of a Lise Meitner Group in the Max Planck for Structure and Dynamics of Matter in Hamburg, where she was recently tenured.
Mariana was awarded fellowship for her master studies from the FAPESP institution in Brazil, the Otto Hahn Award of the Max Planck Society, and a Deutsche Forschungsgemeinschaft fellowship for post-doctoral studies. She was also awarded a Junior Research Fellowship at St. Edmund Hall in Oxford during her time there and was awarded a place in the Minerva Program of the Max Planck Society. In 2019, she was awarded a Lise-Meitner Group from the Lise-Meitner Excellence program of the Max Planck Society. In 2024 she was awarded the Nernst-Haber-Bodenstein Prize of the Deutsche Bunsen Gesellschaft and an ERC consolidator grant.