Acquisition of Computational Chemistry Resources for Research and Education

获取用于研究和教育的计算化学资源

• 批准号: 0541659
• 负责人: Steven Zimmerman
• 金额: --
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-02-15 至 2009-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0541659&HistoricalAwards=false
• 关键词: Acquisition; Computational; Chemistry; Resources; Research

With support from the Chemistry Research Instrumentation and Facilities: Multiuser Instrument Acquisition (CRIF-MU) Program, the Department of Chemistry at the University of Illinois in Urbana-Champaign will acquire three computers for computational chemistry research and education. Current theory research projects at the University of Illinois Chemistry Department include electronic structure calculations, theoretical reaction dynamics and photochemistry, intramolecular energy transfer and coherent control, semiclassical and quantum dynamics of condensed phase processes, statistical mechanics of polymers and complex fluids, molecular dynamics simulation of biological processes, protein folding, and bioinformatics. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research 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, and supports research in state-of-the-art applications of parallel processing. The computational work that will be enabled by this award spans a broad range of problems at the interface of chemistry, physics and biology.

在化学研究仪器和设施：多用户仪器获取(CRIF-MU)计划的支持下，伊利诺伊大学香槟分校化学系将购买三台计算机，用于计算化学研究和教育。伊利诺伊大学化学系目前的理论研究项目包括电子结构计算、理论反应动力学和光化学、分子内能量转移和相干控制、凝聚相过程的半经典和量子动力学、聚合物和复杂流体的统计力学、生物过程的分子动力学模拟、蛋白质折叠和生物信息学。一组快速、现代化的计算机工作站对于满足活跃的研究部门的计算需求至关重要。这种“计算机网络”还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，并支持对最先进的并行处理应用程序的研究。该奖项将使计算工作能够跨越化学、物理和生物界面的广泛问题。