Purchase of a Computer

密西西比州立大学化学系将利用这份化学研究仪器项目的合同，帮助获得一台中型计算设备。此次收购将加强的化学研究领域包括：分子结构与反应性的理论研究。建议的研究包括软件开发，对构象问题和弱相互作用的精确从头计算研究，以及溶剂化效应和大型有机金属系统的半经验研究。2. 表面分析。分子模型计算将增加表面色谱的光谱研究。3. 核磁共振构象分析。分子模型计算将用于从核磁共振数据生成维生素B12衍生物和神经肽的三维结构。现代化学研究的计算需求需要适当的计算系统，通过平衡各个工作站、网络、硬件和软件维护的各种计算能力来避免浪费的瓶颈。支持所有计算化学领域的人员和培训。在无法获得实验数据的情况下，利用小型超级计算机进行理论研究，可以得到许多化学反应动力学的新见解。

The Department of Chemistry at Mississippi State University will use this award from the Chemical Research Instrumentation Program to help acquire a medium-range computing facility. The areas of chemical research that will be enhanced by the acquisition include the following: 1. Theoretical Studies of Molecular Structure and Reactivity. The proposed research includes software development, accurate ab initio studies of conformational problems and weak interactions, and semiempirical studies of solvation effects and large organometallic systems. 2. Surface Analysis. Spectroscopic studies of chromatographic of surfaces will be augumented with molecular modeling calculations. 3. Conformational Analysis using NMR. Molecular modeling calculations will be used to generate three-dimensional structures of vitamin B12 derivatives and neuropeptides from NMR-data. %%% The computational demands of modern chemical research require the proper computing system that would avoid wasteful bottlenecks by balancing a variety of computational capabilities with individual workstations, networks, hardware and software maintenance, support personnel and training in all areas of computational chemistry. Many new insights into kinetics of chemical reactions can be developed through theoretical studies with use of mini supercomputers when the experimental data are inaccessible.