CAREER : Theoretical Models for Single Molecule Kinetics and Anharmonic Vibrational Dynamics

曹建树（Jianshu Cao）由麻省理工学院理论与计算化学项目的CAREER基金资助，致力于探索单分子动力学中多时间尺度的竞争，并模拟非调和分子耦合在振动动力学中的作用。这项研究的强烈动机是最近的实验测量反应动力学的单分子分辨率和时间尺度从飞秒到秒。作为他教育计划的一部分，曹将为普通学生开设一门统计力学课程，该课程将包括基于计算机的教程、科学计算和他自己的研究课题的整合。光谱学和显微镜技术的进步使得在室温下直接监测单个分子的运动成为可能。需要精确的理论工具来解决由新实验发现的与经典模型的偏差。为了让学生为这些具有挑战性的新研究方向做好准备，有效的教学实践将与新的课程开发相结合。

Jianshu Cao of MIT is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to explore the competition of multiple time-scales in single molecule kinetics and model the role of anharmonic molecular couplings in vibrational dynamics. This research is strongly motivated by recent experiments measuring reaction dynamics with single-molecule resolution and on time scales ranging from femtoseconds to seconds. As part of his education plan, Cao will develop a statistical mechanics course for the general student which will include computer-based tutorials, scientific computing, and integration of his own research topics.Advances in optical spectroscopy and microscopy have made it possible to monitor directly the motion of individual molecules at room temperature. Accurate theoretical tools are required to address deviations from classical models now detected by new experiments. To prepare students for these challenging new research directions, effective teaching practices will be coupled with new curriculum development.