Purchase of a Minisupercomputer

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。该奖项将允许威斯康星大学化学系获得一个小型超级计算机系统。要进行的研究包括以下内容：1 .局部聚合物动力学阳离子自由基化学分子动力学与光谱学理论研究凝聚相中的弛豫、光谱学和输运5。分子光谱的预测与解释光化学反应的反应超表面

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. In addition, the most cost-effective computers are the mini- supercomputers. This award will allow the Department of Chemistry at the University of Wisconsin to acquire a mini-supercomputer system. The research studies to be performed include the following: l. Local Polymer Dynamics 2. Cation Radical Chemistry 3. Theoretical Studies of Molecular Dynamics and Spectroscopy 4. Relaxation, Spectroscopy and Transport in Condensed Phases 5. Prediction and Interpretation of Molecular Spectra 6. Reaction Hypersurfaces of Photochemical Reactions