In this Faculty Early Career Development Award funded by the Theoretical and Computational Chemistry Program at NSF, Daniel Neuhauser at the Chemistry Department of the University of California at Los Angeles will investigate problems in three distinct research areas in molecular structure and molecular dynamics. The work in all three areas is based on related mathematical approaches for the efficient diagonalization of large matrices. The first area uses a Quantum Monte-Carlo approach to obtain accurate electronic wavefunctions and potential energy surfaces for molecular systems. The second area involves efficient solutions of path-integral simulations of molecular dynamics and scattering, both reactive and non-reactive. The third area involves the determination of the normal modes for the vibrations of proteins. Neuhauser's teaching plans include an increased emphasis on undergraduate research and the introduction of computational chemistry projects into undergraduate coursework. The work in each of these three areas of research will extend the understanding of the fundamental processes which underlie many important chemical reactions. The reactions to be studied initially in the first two areas were chosen because of their relevance to combustion processes. One of the goals of the studies of the normal modes in proteins, the third research area, is to obtain information necessary for the simulation of reactions involved in photosynthesis.
