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

职业：从基组角度看电子关联方法及其在大气化学中的应用

• 批准号: 0239555
• 负责人: Angela Wilson
• 金额: $ 48万
• 依托单位: University of North Texas
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-05-01 至 2010-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0239555&HistoricalAwards=false
• 关键词: CAREER; Electronic; Correlation; Methodology; Basis

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.

北德克萨斯大学的Angela Wilson通过职业奖获得理论和计算化学项目的支持，为大尺寸分子系统开发精确的量子化学方法，并将这些方法应用于大气化学问题。 特别是，她将开发一个层次结构，并了解，密度泛函方法，通过检查基组选择和功能选择之间的相互作用，评估更大的化学系统的准确性和精度。 此外，她将开发一个关于计算化学的远程学习网络课程。计算化学已经取得了显着的进步，它是一个必要的补充实验。 该项目将提高这些方法的准确性和扩展预测能力，并有助于理解大气过程。 此外，基于网络的课程的开发将通过培训他们掌握这些技术来帮助下一代追求化学职业的学生。