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。单个解决方案可以满足在单个实验室计算机上容纳多个用户和在单个化学部门设施上容纳多个用途的需求：单个工作站可以满足大多数用户的需要，对于其余用户，可以随时访问其他类型的工作站，并最终访问微型超级计算机。这份来自化学共享仪器项目的合同将帮助麻省理工学院化学系获得、维护和操作多址核心计算设备。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配合物的化学性质2)利用x射线衍射研究酶-底物配合物的生产过程3)含有机金属化合物的化学性质多金属碳键4)不对称合成5)大分子阵列和聚集的相互作用6)高激发振动状态下小多原子分子的动力学7)修饰半导体表面的建模。

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.