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

该奖项将资助Scott Gronert博士和一名学生助理在堪培拉澳大利亚国立大学化学研究学院与Leo Radom教授及其研究小组进行为期一个月的合作研究。合作工作将集中在密度泛函理论应用于各种反应系统，特别是气相中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）已经成为一种非常有前途的方法，已经在非常小的分子系统中进行了广泛的测试，但对于较大的分子系统或提出的质子转移和自由基反应还没有进行广泛的测试。完成这个项目需要美国和澳大利亚集团的联合资源。与拉多姆集团合作的机会将使思想和方法的宝贵交流成为可能。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。这次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.