CAREER: Characterization of excited electronic states of DNA using novel algorithms based on time-dependent density functional theory

俄亥俄州立大学的约翰·赫伯特是由理论和计算化学项目颁发的职业奖项支持的。PI正在设计计算方法，使用基于含时密度泛函理论(TDDFT)的新算法来表征DNA的激发电子态。该项目有三个主要目标：开发一套基于TDDFT的新方法，能够准确计算包含数百个原子的体系中的电子激发态；将这些方法应用于双链DNA的大分子低聚物；以及阐明此类体系中单态和三态激发态的性质。这项研究正在揭示光与DNA之间相互作用的本质，DNA是生命系统中的关键分子。这项工作还有望带来对光驱动纳米器件的见解，例如染料敏化纳米颗粒。PI还在开发基于这项研究的模块，用于与NSF资助的研究体验增强学习或REEL计划一起使用，该计划将为俄亥俄州各地不同机构的本科生带来研究经验。

John Herbert of Ohio State University is supported by a CAREER award from the Theoretical and Computational Chemistry program. The PI is devising computational methods to characterize excited electronic states of DNA using novel algorithms based on time-dependent density functional theory (TDDFT). The project has three principal objectives: to develop a suite of new methods based upon TDDFT that will enable accurate calculation of electronically excited states in systems containing hundreds of atoms; to apply these methods to large oligomers of duplex DNA; and to elucidate the nature of singlet and triplet excited states in such systems. The research is shedding light on the nature of the interaction between light and DNA, a key molecule in living systems. The work is also expected to result in insights about optically-driven nanoscale devices, such as dye-sensitized nanoparticles. The PI is also developing modules based on this research for use with the NSF-funded Research Experiences to Enhance Learning, or REEL, program that is bringing research experiences to undergraduates at a variety of institutions across Ohio.