Classical and semiclassical studies of molecular motions and spectroscopy

康奈尔大学的罗杰·洛林得到了理论和计算化学项目的支持，该项目旨在为光谱系统的经典和半经典模拟开发方法。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的合作，他们在更长的长度和时间尺度上研究无序聚合物薄膜的分子结构和动力学，以便更好地了解这些系统中的摩擦。详细的分子运动知识对于理解、预测甚至控制化学、生物和运输过程是必不可少的。这个项目的一个主题是开发新的技术，用于在越来越多的长度和时间范围内测量分子动力学。预计这项工作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影响。

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.