Computational Equipment for Chemistry

化学计算设备

• 批准号: 8814752
• 负责人: Mark Wrighton
• 金额: --
• 依托单位: Massachusetts Institute of Technology
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-01-01 至 1992-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8814752&HistoricalAwards=false
• 关键词: Computational; Equipment; Chemistry

Chemists carrying out frontier research are relying more and more on computers that are capable of handling sophisticated simulations, data analysis and graphics software. The need to accomodate multiple users on a single laboratory computer and multiple uses on a single chemistry department facility can be met by a single solution: individual work stations for the majority of user needs and, for the remainder, ready access to other types of work stations and, ultimately, to a minisupercomputer. This award from the Chemistry Shared Instrumentation Program will help the Department of Chemistry at the Massachusetts Institute of Technology to acquire, maintain and operate a multi-access core computing facility. The areas of chemical research that will be enhanced by the acquisition include: 1) The chemistry of transition metal complexes in binucleating macrocycles 2) The use of X-ray diffraction to examine productive enzyme-substrate complexes 3) The chemistry of organometallic compounds containing multiple metal-carbon bonds 4) Asymmetric synthesis 5) Interactions in large molecular arrays and aggregates 6) Dynamics of small polyatomic molecules in highly excited vibrational states 7) Modelling of modified semiconductor surfaces.

进行前沿研究的化学家越来越依赖于 更多的是在能够处理复杂的 模拟、数据分析和图形软件。 需要 在一台实验室计算机上容纳多个用户， 在一个单一的化学系设施的多种用途， 通过单一解决方案： 大多数用户的需求，并为其余的，随时访问 其他类型的工作站，并最终， 迷你超级计算机 化学共享仪器计划（Chemistry Shared Instruments Program） 将帮助马萨诸塞州的化学系 技术研究所获得，维护和运营一个 多路存取核心计算设施。 化学领域 此次收购将加强的研究包括： 1)双核过渡金属配合物化学 大环 2)利用X射线衍射技术检验生产性 酶-底物复合物 3)有机金属化合物的化学， 多重金属-碳键 4)不对称合成 5)大分子阵列和聚集体中的相互作用 6)高激发态下多原子小分子的动力学 振动态 7)改性半导体表面的建模。