CAREER: Theoretical studies of the dynamics of gas/organic-surface reactions

Virginia Polytechnic Institute And State University, Blacksburg VA

Investigators

Abstract

Diego Troya of Virginia Polytechnic Institute and State University is supported by a CAREER award from the Theoretical and Computational Chemistry program for research into the theoretical understanding of the dynamics of gas/organic-surface reactions. The work is focused on developing a consistent methodology to generate potential energy surfaces for the description of adiabatic gas radical/organic-surface reactions The method is based on using QM/MM (quantum mechanics/molecular mechanics) techniques in which the QM portion uses semiempirical Hamiltonians that are both more accurate than some first principles methods and orders of magnitude faster. The work is having a broader impact both on our understanding of basic chemical reaction dynamics and through Troya's involvement with several Hispanic serving institutions in Florida and Texas. This educational project has two parts: the development of computational modules for use in chemistry labs in these institutions, and the inclusion of Hispanic students from these institutions in a summer research program at Troya's home institution.