Theoretical Studies of Nonadiabatic Photoinitiated Processes in Complex Systems

该奖项由2009年美国复苏和再投资法案资助。坦普尔大学的斯皮里杜拉·马西卡得到了理论和计算化学项目的支持，该项目旨在开发和使用理论模型来理解生物相关系统中的光引发现象。特别是，她和她的研究小组正在研究核苷酸碱基的圆周率堆积二聚体的光引发过程，以确定圆周率堆积如何改变荧光类似物的荧光性质。PI和同事正在开发新的本地多参考配置交互方法，这将使这些相对较大的系统能够有效地研究。一个主要的重点是非绝热现象，如锥形交叉点，在生物系统动力学中的作用。光引发的过程，这项工作的主题，在光合作用，视觉，光化学损伤和DNA修复中扮演着重要的角色。这些过程是由锥形交叉点促成的，这是本研究的一个主要主题。

This award is funded under the American Recovery and Reinvestment Act of 2009.Spiridoula Matsika of Temple University is supported by an award from the Theoretical and Computational Chemistry program to develop and use theoretical models to understand photo-initiated phenomena in biologically relevant systems. In particular, she and her research group are studying the photo-initiated processes of pi-stacked dimers of nucleobases, to establish how the pi stacking changes the fluorescent properties of fluorescent analogs. The PI and coworkers are developing new local multireference configuration interaction methods that will allow efficient study of these relatively large systems. One primary emphasis is on the role of nonadiabatic phenomena, such as conical intersections, on the dynamics of biological systems.Photo-initiated processes, the subject of this work, play an important role in photosynthesis, vision, and photochemical damage and repair in DNA. These processes are facilitated by conical intersections, one primary subject of this study.