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

密歇根大学的 Eitan Geva 获得理论和计算化学项目奖项的支持，开展研究开发理论方法，使用混合量子经典方法模拟复杂系统中的振动能量流。 这项研究包括具有广泛氢键的系统。另一个项目是开发模拟 2DIR 光谱研究的方法，这项研究是与 Geva 部门的同事 Kevin Kubarych 和 Barry Dunietz 合作进行的。通过对学生的培训和开发将在广泛的科学领域应用的新方法，这项工作正在产生更广泛的影响。

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.