Exploring electronic response properties of molecules and extended systems using theoretical methods

使用理论方法探索分子和扩展系统的电子响应特性

• 批准号: 1265833
• 负责人: Jochen Autschbach
• 金额: $ 35.7万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-15 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1265833&HistoricalAwards=false
• 关键词: Exploring; electronic; response; properties; molecules

In this project supported by the Chemical Structure, Dynamics, and Mechanisms Program of the Division of Chemistry, Professor Jochen Autschbach of the University at Buffalo, State University of New York, and his research team will develop theoretical models for the calculation of nuclear magnetic resonance (NMR) spectra, and for optical activity such as circular dichroism and optical rotation. Approximations made in density functional theory (DFT) and their impact on NMR and optical activity calculations will also be investigated. This work will advance our understanding of structure-specific NMR parameters, of NMR relaxation phenomena, and the structural and electronic origins of natural optical activity. In addition, the influence of the chemical and physical environment on these molecular properties will be explored.This research will not only advance our understanding of the relationship between molecular structure and measured spectroscopic and optical properties of molecules, but also our general understanding of the interaction of light and matter. Theoretical methods and software developed during this investigation will be made available to the larger community of scientists. In addition, this research project will be a vehicle for the training of graduate and undergraduate students. The student experience will be enhanced by the collaborative nature of the project; while the work within the Autschbach group is computational, it will be done in the context of collaborations with experimentalists from a variety of fields, including materials science and catalysis.

在化学系化学结构、动力学和机制计划的支持下，纽约州立大学布法罗大学的Jochen Autschbach教授及其研究小组将开发用于计算核磁共振（NMR）光谱以及圆二色性和旋光性等光学活性的理论模型。近似在密度泛函理论（DFT）及其对NMR和光学活性计算的影响也将进行研究。这项工作将推进我们的理解结构特定的NMR参数，NMR弛豫现象，和天然光学活性的结构和电子的起源。此外，我们还将探讨化学和物理环境对这些分子性质的影响，这一研究不仅将增进我们对分子结构与所测分子光谱和光学性质之间关系的理解，而且将增进我们对光与物质相互作用的一般理解。在这次调查中开发的理论方法和软件将提供给更大的科学家社区。此外，该研究项目将成为培养研究生和本科生的工具。学生的体验将通过项目的协作性质得到增强;虽然Autschbach小组内的工作是计算的，但它将在与来自各个领域的实验学家合作的背景下完成，包括材料科学和催化。