ERC Consolidator Grant for Mariana Rossi
Mariana Rossi, head of a Lise-Meitner Excellence group in MPSD, has been awarded a prestigious ERC Consolidator Grant worth €2 million. The funding will support her project, “Steering the Quantum Dynamics of Confined Molecular Materials” (QUADYMM), over the next five years. The research aims to uncover how to drive the atomic motion of molecular materials in confinement, in order to modify reaction rates and electronic transport properties with the goal of finding new ways to optimize sustainable technological materials.
Nuclear motion lies at the heart of chemical reactions and charge transport in molecular materials. Take the example of water splitting: An excitation of specific vibrational motions coupled to the proton transfer coordinate could decrease the reaction barrier and increase the rate of reaction by many orders of magnitude. In the same spirit, by tweaking specific vibrational motions, one can reduce dynamical disorder in organic crystals, thereby increasing the rate of charge transport by orders of magnitude. Nevertheless, understanding the role of nuclear motion from a quantum-mechanical perspective still presents a challenge, partially because simulation techniques struggle to achieve an all-encompassing and accurate description of these dynamics, especially when one needs to go beyond equilibrium thermodynamics. The QUADYMM project focuses on developing theoretical methodology to model the effects of confined environments on vibrational and electronic properties of molecular materials and exploit the non-equilibrium driving of nuclear motion in these situations. With these simulation tools, the project will address fundamental processes that are at the heart of electrochemistry and optoelectronics.
“Molecular materials are truly interesting because of their mixed molecular and condensed-phase character, which makes it necessary for simulation tools to connect solid-state physics, the statistical mechanics of liquids, and molecular chemistry concepts,” says Rossi. “The ERC Consolidator Grant will give us a unique opportunity to develop and apply new theory that captures quantum non-equilibrium and non-adiabatic processes in these systems, in this new exciting field of controlled nanoconfinement,” she continues. “We expect these studies to drive new ideas for the development of more efficient clean energy alternatives.”
Mariana earned her doctorate from the Fritz Haber Institute and the Technische Universität Berlin. Her career includes postdoctoral research stays in Oxford and Lausanne. She later led a research group for 3 years, at the Fritz Haber Institute with support from the Otto Hahn Award of the Max Planck Society, until the end of 2019. In January 2020, she moved to Hamburg to establish the independent research group Simulations from Ab Initio Approaches: Structure and Dynamics from Quantum Mechanics (SabIA) at the MPSD, supported by the Lise Meitner Excellence Program of the Max Planck Society. Rossi and her team investigate how temperature and quantum nuclear motion affect the structural and electronic properties of complex weakly bonded systems. Their work sheds light on the chemistry and physics governing single molecules and molecular systems in the condensed phase and at low-dimensional interfaces.
The European Research Council (ERC) has awarded Consolidator Grants to 328 researchers, totaling €678 million. These grants, funded through the EU's Horizon Europe programme, support researchers in building independent teams and advancing their best scientific ideas. Out of 2,313 proposals, only 14.2% received funding, highlighting the competitiveness of the grant. The research funded will create around 2,750 jobs and contribute to the development of innovative technologies across various fields.
