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

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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.