Computational Equipment for Chemistry

进行前沿研究的化学家越来越依赖于能够处理复杂模拟、数据分析和图形软件的计算机。一个单一的解决方案可以满足在一台实验室计算机上容纳多个用户和在一个化学系设施上满足多种用途的需要：单个工作站满足大多数用户的需求，其余的则随时可以访问其他类型的工作站，并最终访问一台微型超级计算机。化学共享仪器计划的这一奖项将帮助麻省理工学院化学系获得、维护和运营多路访问核心计算设施。此次收购将加强的化学研究领域包括：1)双核大环中过渡金属络合物的化学2)用X射线衍射法研究生产酶-底物络合物3)含有多个金属-碳键的有机金属化合物的化学4)不对称合成5)大分子阵列和聚集体中的相互作用6)高激发态小多原子分子的动力学7)修饰半导体表面的模拟。

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.