Abstract
Photodynamic therapy is a novel treatment method for tumors and other diseases, which uses excited photosensitizer molecules to generate reactive oxygen species for treatment. Spin-changing processes play essential roles in photodynamic therapy, and revealing the mechanism of excited-state dynamics is important for the corresponding molecule design of photosensitizers. We have developed and applied theoretical and computational tools to study the processes of triplet decay and the triple fusion for singlet oxygen generation, with thio-nucleobases as the photosensitizer. Based on high-level quantum chemical calculations, we developed new methods for kinetic calculation and achieved the molecular regulation of the electronic coupling and reaction rates.
Biography
Shuming Bai is now a Professor at the Institute of Chemistry, CAS. He received a Bachelor's degree (2010) from Nanjing University and a Ph.D. (2015) from the University of Chinese Academy of Sciences and Institute of Chemistry, Chinese Academy of Sciences. After graduation, he worked with Professor Mario Barbatti at Aix-Marseille University, and then with Professor David Beratan at Duke University as a postdoc fellow. In 2021, he returned to the Institute of Chemistry, CAS as a professor and group leader. His research interests focus on the theoretical study of excited spin dynamics in molecular and complex systems.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai