Aquisition of Computer Systems for Computational Chemistry and Chemical Physics

计算化学和化学物理计算机系统的购置

• 批准号: 0079627
• 负责人: Keiji Morokuma
• 金额: $ 30万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-10-01 至 2003-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0079627&HistoricalAwards=false
• 关键词: Aquisition; Computer; Systems; Computational; Chemistry

With support from the Major Research Instrumentation (MRI) Program, Emory University will acquire a computer system for computational chemistry and chemical physics. This equipment will enhance research in the following areas: a) computational studies of reactions of O+, N+, O2+, N2+ with neutral molecules; b) photodecomposition reactions of small gas phase molecules; c) interfacing multimode to electronic structure codes; d) hydrocarbon combustion; e) chemistry important to propulsion systems; e) gas-surface reactions on silicon; f) spectroscopy and dynamics of van der Waals complexes; g) calibration and applications of the ONION method to transition metal complexes; h) gas-phase reactions of transition metal atoms, ions and clusters; i) reactions of transition metal complexes and full homogeneous catalytic cycles; j) force-field energy-free conformational analysis; k) friction and nanotribology; l) computational neuroscience; and m) pattern formation. 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. These studies will have a significant impact in a number of areas, including biochemistry and materials sciences.

在主要研究仪器（MRI）计划的支持下，埃默里大学将获得计算化学和化学物理的计算机系统。 该设备将加强以下领域的研究：a）O+、N+、O2+、N2+与中性分子反应的计算研究; B）小气相分子的光分解反应; c）多模式与电子结构代码的接口; d）碳氢化合物燃烧; e）对推进系统重要的化学; e）硅上的气体表面反应; f）货车德瓦耳斯络合物的光谱学和动力学; g）ONION方法的校准和在过渡金属络合物中的应用; h）过渡金属原子、离子和簇的气相反应; i）过渡金属络合物的反应和完全均相催化循环; j）力场无能构象分析; k）摩擦和纳米摩擦学; l）计算神经科学;以及m）图案形成。 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，并支持并行处理的最先进应用的研究。 这些研究将在生物化学和材料科学等许多领域产生重大影响。