Theoretical and Computational Studies of Molecular Dynamics

埃默里大学的乔尔·鲍曼得到了理论和计算化学项目的支持，该项目基于最高水平的从头计算理论，为水团簇开发了一个完全灵活的势能面。水的这个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的数学表示法获得和表示的，这些数学表示法具有它们相对于相同H原子的排列不变的特性。在更广泛的影响方面，重点是传达研究“最重要的分子”--水--的重要性和兴奋感。亚特兰大地区为本科生举办的为期一天的水计算模型实践研讨会正在筹划阶段。此外，一旦经过彻底测试，新的水势将通过几个可供公众访问的网站免费提供给其他研究人员。预计，结合实验结果，这种潜力将被用来解决一些关于水的性质的激烈辩论的问题。

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.