Theory and Simulation of Vibrational Dynamics and Multidimensional Infrared Spectroscopy in Complex Molecular Systems

复杂分子系统振动动力学和多维红外光谱的理论与模拟

• 批准号: 0809506
• 负责人: Eitan Geva
• 金额: $ 42万
• 依托单位: Regents of the University of Michigan - Ann Arbor
• 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: 2008-07-15 至 2011-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0809506&HistoricalAwards=false
• 关键词: Theory; Simulation; Vibrational; Dynamics; Multidimensional

Eitan Geva of the University of Michigan is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of theoretical methods to model vibrational energy flow in complex systems using mixed quantum-classical methods. Included in this study are systems with extensive hydrogen bonding. An additional project is to develop methods to simulate 2DIR spectroscopic studies and this study is being carried in collaboration with Kevin Kubarych and Barry Dunietz, colleagues in Geva's department. The work is having a broader impact through the training of students and the development of new methods that will have application in a wide area of science.

密歇根大学的Eitan Geva获得了理论和计算化学计划的一项奖励，用于研究理论方法的发展，以使用混合量子-经典方法模拟复杂系统中的振动能量流。 本研究包括具有广泛氢键的系统。另一个项目是开发方法来模拟2000年的光谱研究，这项研究正在进行合作与凯文Kubarych和巴里杜涅茨，同事在Geva的部门。这项工作通过培训学生和开发将在广泛的科学领域应用的新方法产生了更广泛的影响。