Upgrade of cyber-enabled facility for computational chemistry research and education

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。在化学研究仪器和设施：多用户计划（CRIF：MU）的支持下，威斯康星州-麦迪逊大学化学系将获得化学计算设施的升级。 升级包括若干组成部分，其中包括：（1）购买混合共享内存和Beowulf集群计算机;（2）建立安全的网络可访问系统;（3）购买服务器和文件存储系统以支持这些系统;（4）购买软件以容纳大量不同的用户群。 该基础设施支持的化学研究涵盖了现代化学研究的各个领域，从键合的基础研究到材料表面反应性的建模。 基础设施的使用者多种多样：北卡罗来纳州的高中生，韦尔斯利学院和斯佩尔曼学院的年轻女科学家，芝加哥州立大学的大学生，以及威斯康星州大学的学术用户。现代计算机基础设施允许化学家在虚拟环境下做一些实验，而不需要使用化学试剂。此外，对照实验，新的，更准确的理论方法可能会发展。与实验相结合，计算使化学家能够在现有实验方法的基础上详细研究复杂化学过程中发生的分子芭蕾。这笔赠款提供的基础设施将用于教学和培训计算化学领域的广泛的年轻科学家-从高中一直到研究生水平。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).With support from the Chemistry Research Instrumentation and Facilities: Multiuser program (CRIF:MU), the Department of Chemistry at the University of Wisconsin - Madison will acquire an upgrade to the Chemistry Computing Facility. The upgrade includes a number of components, including: (1) the purchase of mixed shared-memory and Beowulf cluster computers; (2) the creation of secure, cyber accessible systems; (3) the purchase of servers and file storage systems to support the systems; and (4) the purchase of software to accommodate a large and diverse user group. The chemical research supported by this infrastructure runs the gamut of modern chemical research from fundamental studies of bonding to modeling of the reactivity of materials surfaces. The users of the infrastructure are diverse: high school students in North Carolina, young women scientists at Wellesley College and Spelman College, college students at Chicago State University, as well as the academic users at the University of Wisconsin.Modern computer infrastructure allows chemists to do some experiments , virtually, without the need to use chemical reagents. In addition, checked against experiment, new, more accurate theoretical methods may be developed. In tandem with experiment, computations allow chemists to examine, in detail beyond that of current experimental methods, the molecular ballet that takes place in complicated chemical processes. The infrastructure made available with this grant will be used in teaching and training a broad range of young scientists in computational chemistry -- from high school, all the way through the post-graduate level.