Classical and semiclassical studies of molecular motions and spectroscopy

分子运动和光谱学的经典和半经典研究

• 批准号: 0743299
• 负责人: Roger Loring
• 金额: $ 39万
• 依托单位: Cornell University
• 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: 2008-05-01 至 2012-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0743299&HistoricalAwards=false
• 关键词: Classical; semiclassical; studies; molecular; motions

Roger Loring of Cornell University is supported by an award from the Theoretical and Computational Chemistry program for research to develop methods for classical and semi-classical simulations of spectroscopic systems. The PI is developing and testing semiclassical approximations to quantum time-propagation that are specifically designed for the calculation of nonlinear response functions. In a second project, he and his group are extending methods that are currently applicable on larger scales to atomistic models of specific proteins. A third project involves collaboration with scanning probe microscopists who are investigating molecular structure and dynamics of disordered polymer films on longer length and time scales in order to better understand friction in these systems.A detailed knowledge of molecular motions is essential to understanding, predicting, and even controlling chemical, biological, and transport processes. A theme in this project is the development of new techniques for measuring molecular dynamics over an increasing range of length and time scales. The work is expected to have a broad impact on our understanding of fundamental molecular processes in biology and materials science.

康奈尔大学的Roger Loring获得了理论和计算化学计划的奖项，用于研究开发光谱系统的经典和半经典模拟方法。PI正在开发和测试量子时间传播的半经典近似，这些近似是专门为计算非线性响应函数而设计的。在第二个项目中，他和他的团队正在将目前适用于更大规模的方法扩展到特定蛋白质的原子模型。第三个项目涉及与扫描探针显微镜谁是研究分子结构和动力学的无序聚合物薄膜在较长的长度和时间尺度，以更好地了解这些系统中的摩擦合作。分子运动的详细知识是必不可少的理解，预测，甚至控制化学，生物和运输过程。 该项目的一个主题是开发新技术，用于在越来越大的长度和时间尺度范围内测量分子动力学。 这项工作预计将对我们理解生物学和材料科学中的基本分子过程产生广泛的影响。