CAREER: Theoretical Studies of Nonadiabatic Photoinitiated Processes in Complex Systems

天普大学的Spiridoula Matsika获得了化学系理论和计算化学项目的职业奖支持，其研究涉及理论方法的开发，以更好地理解分子水平上生物相关系统中的光引发现象。 这些过程在光合作用、视觉和DNA的光化学损伤和修复中起着重要作用。 Matsika正在开发方法，将锥形交叉点的作用研究扩展到溶剂化体系，并将这些方法应用于研究核碱基的光稳定性。 涉及多参考组态（MRCI）的高水平从头算方法正在被使用，并纳入COSMO连续溶剂化模型。 这项工作正在对其他科学领域，特别是生物学产生广泛的影响，并正在与几项教育工作一起进行。 后者包括先进的计算化学课程的发展和计算实验纳入本科实验室。

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.