Acquisition of a Multi-Purpose Facility for Computational Chemistry

收购计算化学多功能设施

• 批准号: 9512467
• 负责人: Robert Cave
• 金额: $ 10万
• 依托单位: Harvey Mudd College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-08-15 至 1997-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9512467&HistoricalAwards=false
• 关键词: Acquisition; Multi; Purpose; Facility; Computational

ABSTRACT Proposal: 9512467 PI: Cave, R.J. Institution: Harvey Mudd College This award from the Academic Research Infrastructure Program will help the Department of Chemistry at Harvey Mudd College acquire several workstations (two IBM RS600, two SGI Indigo, three SGI Indy and a DEC Alpha 300) to establish a computational facility. The research activity to be supported includes studies of phthalocyanine thin-films on silicon and gold, ab initio studies of electron transfer processes, fluorescence studies of chromophores in micelles, synthetic and physical organic treatment of reactive intermediates, the characterization and phase-behavior of liquid crystalline materials, and the study of self-assembling monolayers. A workstation 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 state-of-the-art graphics and visualization facilities.

提案：9512467 PI: Cave， R.J.机构：Harvey Mudd学院这项来自学术研究基础设施计划的奖励将帮助Harvey Mudd学院化学系获得几个工作站（两台IBM RS600，两台SGI Indigo，三台SGI Indy和一台DEC Alpha 300）来建立一个计算设施。得到资助的研究活动包括硅和金上酞菁薄膜的研究、电子转移过程的从头研究、胶束中发色团的荧光研究、反应中间体的合成和物理有机处理、液晶材料的表征和相行为，以及自组装单层的研究。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”也可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施。