Leticia Gonzalez at the Institute of Theoretical Chemistry is part of the Board of Directors and a lead scientist in pillar C at MECS.

Description: The Cluster of excellence “Materials for Energy Conversion and Storage” (CoE MECS) joins multiple scientific groups from Vienna in a common quest of novel solid-state materials that will converse and/or store the energy of the light. The key requirement for such a mission to succeed is fundamental understanding of the photoinduced processes in these materials. As a part of MECS’ Pillar C, Leticia and her team are focused on the development of theoretical methods for conducting a real-time multiscale simulation of the condensed-matter systems after an initial irradiation. This primarily refers to extending the surface-hopping method for simulations of photo-induced molecular dynamics from the small molecules in the gas phase to the multichromophoric systems and periodic materials. The researchers aim to accomplish this in a collaboration with Prof. Georg Kresse, by combining periodic TDDFT approaches, for describing the electronic motion in the materials, with the SHARC method for describing coupled nuclear-electronic motion. In the applicative part of their research, they will combine a versatile palette of static and dynamic theoretical methods to elucidate the photochemical and spectroscopic properties of an array of systems with an application in photocatalysis and energy conversion, such as metal-organic frameworks and molecular antennas.

Collaborators: Georg Kresse, Davide Bonifazi (University of Vienna), Florian Libisch, Dominik Eder (TUW)

Duration: 5 years (2023-2028)