Excited State Dynamics on Photosensitizers using the SHARC approach

• Grant number: 25/00071-2
• Support Opportunities: Scholarships abroad - Research Internship - Master's degree
• Start date: August 01, 2025
• End date: January 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ataualpa Albert Carmo Braga
• Grantee: Erick Henrique de Souza Alves
• Supervisor: Leticia Gonzalez Herrero
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: University of Vienna, Austria
• Associated to the scholarship: 24/07892-9 - Computational and experimental study of catalytic enantioselective visible-light-mediated 6pi-photoelectrocyclization, BP.MS

Abstract

The SHARC package is a widely known software to simulate excited-state dynam-ics with surface hopping method including arbitrary couplings, such as spin-orbit coupling,to the calculations. The result is a accurate description of the excited state kinetics, calcu-lating physical observables to aid the excited-state study. This project aims to investigateiridium- and thioxanthone-based photosensitizers using the SHARC package. The goal is toprovide a comprehensive understanding of their excited-state properties, kinetics, and theirefficiency in exciting the substrate complex to the triplet state for the enantioselective visible-light-mediated 6¿-photochemical reaction, a key focus of this mastership research project. Inadition, we aim to find the most effective photosensitizers that optimize triplet excitation.