Acquisition of Computers and Software for Molecular Modeling

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This award from the Academic Research Infrastructure (ARI) Program will assist the Department of Chemistry at Georgetown University acquire a computer system. This equipment will enhance research in a number of areas including the following: (1) molecular modeling of the electronic structure and vibrational spectra of conducting polymers (2) theoretical studies of NMR chemical shifts and shift tensors in Conus peptides (3) molecular modeling in organized media (4) modeling interactions of polyoxometalates with biomolecules (5) stereoselectivity in the formation of chiral transition metal-enolate complexes, and (6) new approach to identification of free radicals A workstation network of fast , modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a `computer network` also serves as a development environment for new theoretical codes and algorithms, provides state-of-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing.