Acquisition of Computational Chemistry Resources for Research and Education

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With support from the Chemistry Research Instrumentation and Facilities: Multiuser Instrument Acquisition (CRIF-MU) Program, the Department of Chemistry at the University of Illinois in Urbana-Champaign will acquire three computers for computational chemistry research and education. Current theory research projects at the University of Illinois Chemistry Department include electronic structure calculations, theoretical reaction dynamics and photochemistry, intramolecular energy transfer and coherent control, semiclassical and quantum dynamics of condensed phase processes, statistical mechanics of polymers and complex fluids, molecular dynamics simulation of biological processes, protein folding, and bioinformatics. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. The computational work that will be enabled by this award spans a broad range of problems at the interface of chemistry, physics and biology.