CAREER: Theoretical Studies of Nonadiabatic Photoinitiated Processes in Complex Systems

职业：复杂系统中非绝热光引发过程的理论研究

• 批准号: 0449853
• 负责人: Spiridoula Matsika
• 金额: --
• 依托单位: Temple University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-01-01 至 2009-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0449853&HistoricalAwards=false
• 关键词: CAREER; Theoretical; Studies; Nonadiabatic; Photoinitiated

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.

天普大学的Spiridoula Matsika获得了化学系理论与计算化学项目的CAREER奖，用于研究涉及理论方法的发展，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正在研究将锥形交叉作用的研究扩展到溶剂化体系的方法，并将这些方法应用于核碱基的光稳定性研究。涉及多参考配置（MRCI）的高级从头算方法正在被使用并纳入COSMO连续体溶剂化模型。这项工作正在对其他科学领域，特别是生物学领域产生广泛的影响，并且正在与几项教育努力结合起来进行。后者包括发展一门高级计算化学课程，并将计算实验纳入本科实验室。