Establishment of a Cyber-Enhanced Computational Modeling Facility for Teaching and Research in Chemistry

University Of California-Irvine, Irvine CA

Investigators

Abstract

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 California - Irvine will acquire computer nodes and supporting equipment as part of a larger Computational Modeling Facility (CMF) on the Irvine campus. The infrastructure will support a wide range of chemical research: development of semiclassical density functionals, modeling of molecular electronics, theory of DNA cleavage, modeling of structure and bonding in lanthanide and actinide complexes, development of improved methods for computing exchange energies, simulations of two-dimensional infrared spectra, modeling the structure and dynamics of transition metal complexes, and the modeling of asymmetric catalysis. The users of the infrastructure are diverse: from high school students participating in the COSMOS residential summer school, a faculty member and her students at Hunter College, a second faculty member and her students at Lincoln University, as well as the researchers at UC Irvine. 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.