Classical and semiclassical studies of molecular motions and spectroscopy

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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.