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

北得克萨斯大学的安吉拉·威尔逊通过一个职业奖项得到了理论和计算化学计划的支持，该计划旨在为大型分子系统开发准确的量子化学方法，并将这些方法应用于大气化学问题。特别是，她将通过研究基组选择和官能团选择之间的相互作用，开发和理解密度泛函方法的层次结构，这些方法通过研究基组选择和功能选择之间的相互作用来评估较大化学体系的准确度和精密度。此外，她还将开发一门关于计算化学的远程学习网络课程。计算化学已经取得了巨大的进步，它是对实验的必要补充。该项目将提高这些方法的准确性和扩展预测能力，并有助于了解大气过程。此外，开发基于网络的课程将通过培训下一代学生的这些技术来帮助他们在化学领域寻求职业生涯。

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.