Theoretical and Computational Studies of Molecular Dynamics

埃默里大学（Emory University）的乔尔·鲍曼（Joel Bowman）获得了理论与计算化学项目的奖励，他基于从头算理论的最高水平，为水簇开发了一种完全柔性的势能表面。这个水的预测模型使用了最精确的二体和三体相互作用，这些相互作用是用新颖的数学表示得到的，它们对于相同氢原子的排列是不变的。就更广泛的影响而言，重点是传达研究“最重要的分子”——水的重要性和令人兴奋之处。为亚特兰大地区的大学生举办的为期一天的水计算建模“动手”讲习班正在规划阶段。此外，一旦经过彻底的测试，新的水势将通过几个可公开访问的网站免费提供给其他研究人员。预期这种潜力，结合实验结果，将用于解决有关水的性质的一些激烈争论的问题。

Joel Bowman of Emory University is supported by an award from the Theoretical and Computational Chemistry program to develop a fully-flexible potential energy surface for water clusters, based on the highest level of ab initio theory. This predictive model for water uses the most accurate two-body and three-body interactions that are obtained and represented using novel mathematical representations having the property that they are invariant with respect to permutation of the identical H atoms. In terms of broader impacts, the focus is on communicating the importance and excitement of studying "the most important molecule", water. A one-day "hands-on" workshop on the computational modeling of water for undergraduates in the Atlanta area is in the planning stages. Additionally, once it is thoroughly tested, the new water potential will be made freely available to other researchers through several publically accesssible websites. It is anticipated that the potential, in conjunction with experimental results, will be used to resolve some hotly debated issues concerning the nature of water.