Purchase and Operation of a Networked Computer System

高性能的图形和可视化工具正在成为实验和计算化学中的一个重要因素。此外，与这些系统相关的计算能力为调查组提供了具有成本效益的计算资源。莱斯大学化学系将利用化学仪器计划和先进科学计算部门颁发的这一奖项来帮助获得联网的计算机系统。收购将加强的化学研究领域包括：1)量子化学项目2)分子束反应散射3)硅和金刚石表面动力学过程的计算机模拟4)多原子小分子的光解离动力学5)高激发态和反应性分子体系的计算分析6)金属和半导体集群表面科学7)支持光物理和光化学研究的量子化学。

High performance graphics and visualization tools are becoming a significant factor in both experimental and computational chemistry. Further, the computing power associated with these systems provides a cost-effective computing resource for groups of investigators. This award from the Chemical Instrumentation Program and the Division of Advanced Scientific Computing will be used by the Department of Chemistry at Rice University to help acquire a networked computer system. The areas of chemical research that will be enhanced by the acquisition include the following: 1) Projects in quantum chemistry 2) Molecular beam reactive scattering 3) Computer simulations of kinetic processes on silicon and diamond surfaces 4) Dynamics of photodissociation in small polyatomic molecules 5) Computational analysis of highly excited and reactive molecular systems 6) Metal and semiconductor cluster surface science 7) Quantum chemistry in support of photophysics and photochemistry research.