Acquisition of a Supermini Computer for Chemical Application

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This award from the Chemistry Research Instrumentation and Facilities Program will assist the Department of Chemistry at CUNY-City College acquire a Digital Equipment Corporation Supermini Computer. This equipment will enhance research in a number of areas including the following: 1. compute properties of molecules on a variety of non-biological surfaces, 2. molecular modeling using Gaussian 92 or its updated versions to interpret SERS Surface Enhanced Raman Spectroscopy data, 3. semi-empirical theoretical approaches to interpreting spectroscopic data on small molecules interacting with proteins, 4. Monte Carlo simulations on water in pores, with biological and non-biological applications, 5. molecular mechanics and numerical electric field calculations to understand the behavior of small molecules in a binding site, and 6. detailed quantum mechanical electronic structure calculations to interpret data on small metal clusters. A workstation 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 developmental 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. f8 Û-ª þ + Ûª? ÑOh ª' +'ª?0 Ý + ] $ H l + ¢ ? D h + ++++++++++++++++++++++++++++++++ R:\WWUSER\TEMPLATE\NORMAL.DOT