Purchase of a Computer System

现代化学研究的计算需求需要适当的计算系统，通过平衡各个计算工作站、网络、硬件和软件维护、支持人员和计算化学所有领域的培训的各种计算能力来避免浪费的瓶颈。在无法获得实验数据的情况下，利用微型超级计算机进行理论研究，可以对化学反应动力学产生许多新的认识。此外，最具成本效益的计算机是微型超级计算机。该奖项将允许密歇根大学化学系获得一个小型超级计算机系统。研究内容包括：1)分子性质的从头计算。2)用蒙特卡罗方法模拟凝聚态和表面上的能量传递和反应动力学。3)分子簇成核动力学和结构的蒙特卡罗与分子动力学计算。4)反应动力学从头算新方法的发展。5)通过x射线晶体学、微波和核磁共振光谱测定的分子模型来阐明结构。6)复杂光谱数据的分析，如超精细相互作用、内部运动障碍、二维核磁共振等。7)这些研究和其他研究结果的图形分析。

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 the kinetics of chemical reactions can be developed through theoretical studies with use of mini-supercomputers when the experimental data are inaccessible. In addition, the most cost-effective computers are the mini-supercomputers. This award will allow the Department of Chemistry at the University of Michigan to acquire a mini-supercomputer system. The research studies to be performed include the following: 1) Ab initio calculations of molecular properties. 2) Monte Carlo simulations of energy transport and reaction kinetics in condensed phases and on surfaces as models thereof. 3) Monte Carlo and molecular dynamics calculations of nucleation kinetics and structure of molecular clusters. 4) Development of new ab initio methods for reaction dynamics. 5) Molecular modeling to elucidate structures determined by X-ray crystallography and by microwave and NMR spectroscopy. 6) Analysis of complex spectral data, i.e. for hyperfine interactions, barriers to internal motions, 2-D NMR, etc. 7) Graphical analyses of the results of these and other studies.