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

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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.