Purchase of a Computer System

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The computational demands of modern chemical research require the proper computing system that would avoid wasteful bottlenecks by balancing a variety of computational capabilities with individual workstations, networks, hardware and software maintenance, support personnel and training in all areas of computational chemistry. Many new insights into the kinetics of chemical reactions can be developed through theoretical studies with use of mini-supercomputers when the experimental data are inaccessible. In addition, the most cost-effective computers are the mini-supercomputers. This award will allow the Department of Chemistry at the University of Michigan to acquire a mini-supercomputer system. The research studies to be performed include the following: 1) Ab initio calculations of molecular properties. 2) Monte Carlo simulations of energy transport and reaction kinetics in condensed phases and on surfaces as models thereof. 3) Monte Carlo and molecular dynamics calculations of nucleation kinetics and structure of molecular clusters. 4) Development of new ab initio methods for reaction dynamics. 5) Molecular modeling to elucidate structures determined by X-ray crystallography and by microwave and NMR spectroscopy. 6) Analysis of complex spectral data, i.e. for hyperfine interactions, barriers to internal motions, 2-D NMR, etc. 7) Graphical analyses of the results of these and other studies.