Theoretical methods for electronic dynamics in organic polymer LEDS and DNA chains

有机聚合物 LEDS 和 DNA 链中电子动力学的理论方法

• 批准号: 0712981
• 负责人: Eric Bittner
• 金额: --
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-01 至 2010-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0712981&HistoricalAwards=false
• 关键词: Theoretical; methods; electronic; dynamics; organic

Eric R. Bittner of the University of Houston is supported by the Theoretical and Computational Chemistry program to perform research on the development and application of theoretical tools for studying charge and energy transfer in organic light-emitting diodes, photovoltaic cells and model DNA strands. Applications include systems chosen for interest in molecular electronics and biophysics. The methods involve the use of quantum dynamical and quantum chemical methods to develop parameters for model Hamiltonians, effective mode analysis to reduce the vibrational degrees of freedom that couple the electronic states, and non-Markovian master equations to compute transition and decoherence rates. A projection operator approach is used to identify important phonon modes. This work is having a broad impact in that better understanding of photophysical processes will lead to fabrication of efficient light emitting and light harvesting technologies. Understanding the dynamics of DNA photoexcitation is essential to determining the causes of photogenic mutation. Undergraduates and high school students are involved in this research, and outreach to a local museum is underway. A series of public, non-technical lectures in the local community is planned.

埃里克河休斯顿大学的Bittner得到了理论和计算化学项目的支持，研究用于研究有机发光二极管，光伏电池和模型DNA链中电荷和能量转移的理论工具的开发和应用。 应用程序包括在分子电子学和生物物理学的兴趣选择的系统。这些方法涉及使用量子动力学和量子化学方法来开发模型哈密顿量的参数，有效模式分析来减少耦合电子态的振动自由度，以及非马尔可夫主方程来计算跃迁和退相干速率。 一个投影算子的方法被用来识别重要的声子模式。 这项工作具有广泛的影响，因为更好地理解光物理过程将导致制造有效的发光和光捕获技术。 了解DNA光激发的动力学对于确定光致突变的原因至关重要。 本科生和高中生参与了这项研究，并正在向当地博物馆推广。计划在当地社区举办一系列公开的非技术讲座。