CAREER: Characterization of excited electronic states of DNA using novel algorithms based on time-dependent density functional theory
职业:使用基于时间相关密度泛函理论的新颖算法表征 DNA 的激发电子态
基本信息
- 批准号:0748448
- 负责人:
- 金额:$ 62.5万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:2008
- 资助国家:美国
- 起止时间:2008-01-01 至 2013-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
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.
俄亥俄州州立大学的约翰赫伯特得到了理论和计算化学项目的职业奖的支持。 PI正在设计计算方法,使用基于时间依赖密度泛函理论(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,这将使包含数百个原子的系统中的电子激发态的准确计算成为可能;将这些方法应用于双链DNA的大寡聚体;并阐明这种系统中单线态和三线态激发态的性质。 这项研究揭示了光与DNA之间相互作用的本质,DNA是生命系统中的关键分子。 这项工作也有望导致有关光学驱动的纳米级器件的见解,如染料敏化纳米颗粒。 PI还正在开发基于这项研究的模块,用于NSF资助的研究经验,以加强学习,或REEL,计划,这是在整个俄亥俄州的各种机构的本科生带来的研究经验。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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John Herbert其他文献
An early experience with SNOLL in the management of impalpable breast cancer
- DOI:
10.1016/j.ejso.2012.02.154 - 发表时间:
2012-05-01 - 期刊:
- 影响因子:
- 作者:
Mark Galea;Ramesh H.S. Jois;Leena S. Chagla;Atanu Ray;John Herbert;Olga Harris;Sean Desmond;Rani Thind - 通讯作者:
Rani Thind
教育方法について語ろう
我们来谈谈教育方法
- DOI:
- 发表时间:
2015 - 期刊:
- 影响因子:0
- 作者:
Donald Cherry;Simon Capper;Monika Szirmai;John Herbert;Jim Ronald - 通讯作者:
Jim Ronald
An embedding of Timed Transition Systems in HOL
- DOI:
10.1007/bf01383987 - 发表时间:
1993-08-01 - 期刊:
- 影响因子:0.800
- 作者:
Roger Hale;Rachel Cardell-Oliver;John Herbert - 通讯作者:
John Herbert
John Herbert的其他文献
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{{ truncateString('John Herbert', 18)}}的其他基金
REU Site: Experimental and Computational Spectroscopy: Fundamental Probes of Molecules, Molecular Interactions, and Materials
REU 网站:实验和计算光谱学:分子、分子相互作用和材料的基础探针
- 批准号:
2150102 - 财政年份:2022
- 资助金额:
$ 62.5万 - 项目类别:
Standard Grant
Quantum Chemistry Methods for Excited States at Liquid- and Solid-State Interfaces
液态和固态界面激发态的量子化学方法
- 批准号:
1955282 - 财政年份:2020
- 资助金额:
$ 62.5万 - 项目类别:
Standard Grant
Quantum simulations of electron dynamics in aqueous systems
水系统中电子动力学的量子模拟
- 批准号:
1665322 - 财政年份:2017
- 资助金额:
$ 62.5万 - 项目类别:
Continuing Grant
New methods for describing electronic excitation, ionization, and electrostatics of complex systems in aqueous environments
描述水环境中复杂系统的电子激发、电离和静电的新方法
- 批准号:
1300603 - 财政年份:2014
- 资助金额:
$ 62.5万 - 项目类别:
Standard Grant
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