Purchase of a High Performance Departmental Computer Cluster for Research

这份来自化学研究仪器和设施（CRIF）项目的合同将帮助怀俄明大学化学系购买高性能部门计算机集群，用于涉及大规模计算的研究。新电脑将用于支援下列项目：(1)有机硫化物和硫酮与单线态氧反应的计算检验，(2)小分子免疫无机细胞毒素的理论/实验相关性，(3)吸附质诱导金属表面重建的电子结构研究，(4)氟烷基膦电子性质的研究，以及(5)高能量密度有机硫化合物的计算研究。快速、现代化的计算机工作站网络是满足化学部门计算需求的新途径。这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，提供图形和可视化设施，并支持最先进的并行处理应用研究。

This award from the Chemistry Research Instrumentation and Facilities (CRIF) Program will help the Department of Chemistry at the University of Wyoming to purchase a high performance departmental computer cluster for research involving large scale calculations. The new computer will be used in support for the following projects: (1) a computational examination of the reactions of organic sulfides and thioketones with singlet oxygen, (2) theoretical/experimental correlations of the small molecule immunoinorganic cytotoxins, (3) electronic structure studies of adsorbate induced reconstruction of metal surfaces, (4) an investigation of fluoroalkylphosphine electronic properties, and (5)computational studies of high energy density organosulfur compounds. A network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a `computer network` also serves as a development environment for new theoretical codes and algorithms, provides graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing.