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

密歇根大学的Eitan Geva得到了理论和计算化学项目颁发的奖项的支持，该项目致力于开发理论方法，使用量子-经典混合方法对复杂系统中的振动能流进行建模。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，这项研究正在与Geva部门的同事Kevin Kubarych和Barry Dunietz合作进行。这项工作通过对学生的培训和新方法的开发产生了更广泛的影响，这些方法将在广泛的科学领域中得到应用。

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.