Evi Goldfield of Wayne State University is supported by the Theoretical and Computational Chemistry Program to develop theoretical methods that accurately calculate reaction cross sections by exploiting parallel, distributed, and grid computing. Specifically, codes and methods, both rigorous and approximate, will be applied to the dynamics of systems containing four or more atoms. The rigorous study will include hydrogen exchange reactions while the more approximate methods will be used on energy flow and conformational changes in large molecules such as peptides.
Progress in computational chemistry is the result of powerful methodological advances, coupled with equal advances in computing capabilities. Methods that permit the accurate treatment of quantum effects in the dynamics of large molecules impact chemistry, biology, and nanotechnology.
