CAREER: Theoretical Studies of Nonadiabatic Photoinitiated Processes in Complex Systems

Temple University, Philadelphia PA

Investigators

Abstract

Spiridoula Matsika of Temple University is supported by a CAREER award from the Theoretical and Computational Chemistry program within the Division of Chemistry for research involving the development of theoretical methods to better understand photoinitiated phenomena in biologically relevant systems at the molecular level. These processes play an important role in photosynthesis, vision, and photochemical damage and repair in DNA. Matsika is developing methods to extend the study of the role of conical intersections to solvated systems and is applying these methods to study the photostability of nucleobases. High level ab initio methods involving multireference configuration (MRCI) are being used and incorporated into the COSMO continuum solvation model. This work is having a broad impact on other fields of science, particularly biology, and is being carried out in conjunction with several educational endeavors. The latter include the development of an advanced computational chemistry course and the incorporation of computational experiments into undergraduate laboratories.