Purchase of a Computer

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The Department of Chemistry at Mississippi State University will use this award from the Chemical Research Instrumentation Program to help acquire a medium-range computing facility. The areas of chemical research that will be enhanced by the acquisition include the following: 1. Theoretical Studies of Molecular Structure and Reactivity. The proposed research includes software development, accurate ab initio studies of conformational problems and weak interactions, and semiempirical studies of solvation effects and large organometallic systems. 2. Surface Analysis. Spectroscopic studies of chromatographic of surfaces will be augumented with molecular modeling calculations. 3. Conformational Analysis using NMR. Molecular modeling calculations will be used to generate three-dimensional structures of vitamin B12 derivatives and neuropeptides from NMR-data. %%% 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 kinetics of chemical reactions can be developed through theoretical studies with use of mini supercomputers when the experimental data are inaccessible.