Purchase of a Minisupercomputer

现代化学研究的计算需求要求 适当的计算系统，将避免浪费的瓶颈， 平衡各种计算能力与个人 工作站、网络、硬件和软件维护、支持 人员和培训的所有领域的计算化学。 化学反应动力学的许多新的见解， 通过理论研究，利用微型 当实验数据无法访问时，超级计算机。 在 此外，最具成本效益的计算机是迷你计算机， 超级计算机 该奖项将使化学系在 威斯康星州大学获得一个小型超级计算机系统。 拟进行的研究包括： L. 局部聚合物动力学 2. 阳离子自由基化学 3. 分子的理论研究 动力学和光谱学 4. 弛豫、光谱和输运 凝聚相中的 5. 分子光谱的预测与解释 6. 光化学反应超曲面 反应

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