U.S.-Australia Cooperative Research: Density Functional Theory in Reaction Systems

小行星9418243 该奖项将资助Scott Gronert博士和一名学生研究助理的差旅费，使他们能够在堪培拉的澳大利亚国立大学化学研究学院与Leo拉多姆教授及其研究小组进行为期一个月的合作研究。 合作工作将侧重于使用密度泛函理论应用于各种反应系统，特别是在气相中的质子转移和自由基加成反应的反应途径。 近年来，密度泛函理论（DFT）已成为一个非常有前途的方法，已被广泛测试非常小的分子系统，但没有为较大的分子系统或为拟议的质子转移和自由基反应。 完成该项目需要美国和澳大利亚集团的综合资源。 有机会与拉多姆小组合作，将有助于交流宝贵的想法和方法。 在美国人访问堪培拉期间，将交换数据，广泛测试计算方法，并就完成研究的最佳DFT方法作出决定。 该合作将为学生研究助理提供良好的教育经验，并将使美国研究人员接触到理论化学中有价值的新技术。

9418243 Gronert This award will support the travel expenses for Dr. Scott Gronert and a student research associate to enable them to spend a month conducting cooperative research with Professor Leo Radom and his research group at the Research School of Chemistry, the Australian National University, in Canberra. The collaborative work will focus on the use of the density functional theory as applied to various reaction systems and in particular reaction pathways for proton transfer and radical addition reactions in the gas phase. In recent years, density functional theory (DFT) has emerged as a very promising methodology that has been extensively tested for very small molecular systems, but not for larger molecular systems or for the proposed proton transfer and radical reactions. The combined resources of the American and Australian groups are required to complete the project. The opportunity to work with the Radom group will allow for a valuable exchange of ideas and methodologies. During the visit by the Americans to Canberra, data will be exchanged, computational approaches will be tested extensively, and decisions will be made as to the best DFT methods for completing the studies. The collaboration will provide an excellent educational experience for the student research associate and will expose the American investigators to valuable new techniques in theoretical chemistry.