CAREER: Electronic Correlation Methodology From A Basis Set Perspective and Applications to Atmospheric Chemistry

University Of North Texas, Denton TX

Investigators

Abstract

Angela Wilson of the University of North Texas is supported by the Theoretical and Computational Chemistry Program through a CAREER award to develop accurate quantum chemistry methods for large-sized molecular systems and to apply these methods to problems in atmospheric chemistry. In particular, she will develop a hierarchy for, and understanding of, density functional methods that evaluate accuracy and precision for larger chemical systems by examining the interplay between basis set choice and functional choice. In addition, she will develop a distance-learning web course on computational chemistry. Computational chemistry has advanced so significantly that it is an essential complement to experiment. This project will result in improved accuracy and extended predictive capabilities for these methods, and contribute to the understanding of atmospheric processes. Also, the development of web-based courses will assist the next generation of students pursuing careers in chemistry by training them in these techniques.