Upgrade of Computational Facility for Research and Teaching

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With support from the Chemistry Research Instrumentation and Facilities: Multiuser program (CRIF:MU), the College of Chemistry at the University of California, Berkeley will acquire a 48 node, parallel computing cluster. The computing cluster will be used by a large number of experimental researchers to study a number of problems in the chemical sciences, including synthesis and reaction mechanisms in organic and inorganic chemistry, soil chemistry and its relation to complexation of metals, mass spectrometry in the analysis of macromolecular structure, heterogeneous catalysis and the adsorption of chemical species at organic-inorganic interfaces, x-ray absorption spectroscopy of liquids, and electron-nuclear cross relaxation and nuclear spin hyperpolarization in inorganic and polymeric semiconductor structures. The computing cluster will be used by more than 40 research groups on campus, and it will be used in the undergraduate curriculum in the College of Chemistry, reaching hundreds of undergraduates. In addition, the College will use the equipment in a number of outreach activities, including the "Expanding Your Horizons" program, which encourages young women to explore math and science. The College plans on making the computer cluster available, through remote access, to local high school and community college teachers through a number of existing programs. Computational chemistry is a tool in the modern chemist's arsenal. Experimental researchers need access to and training in the use of this powerful scientific tool. In tandem with experiment, computational chemistry approaches allow chemists to explore reactivity and structure that can help make sense of experimental data. The infrastructure made available with this grant will be used in teaching and training a broad range of scientists in computational chemistry -- from high school teachers, to post-doctoral researchers.