MRI: Acquisition of High Performance Computers for the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY)

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With this award from the Major Research Instrumentation Program, Professor George Shields from Bucknell University and collaborators from a variety of primarily undergraduate institutions that include Maria Gomez (Mount Holyoke), Carol Parish (U of Richmond), George Shields (Hamilton), Marc Zimmer (Connecticut), Maria Nagan (Truman State), Tricia Shepherd (Westminster), Mauricio Cafiero (Rhodes), Kelling Donald (Richmond), Becky Eggimann (Wheaton), Daqing Gao (Central State), Clifford Padgett (Armstrong Atlantic State U), Eric Patterson (Truman State), Adam Van Wynsberghe (Hamilton), Kelly Anderson (Roanoke College), Sudeep Bhattacharyay (U. Wisconsin-Eau Clare), Jim Phillips (U. Wisconsin-Eau Clare), and Aimee Tomlinson (North Georgia College) will acquire a computer cluster with an estimated 8 teraFLOPS of processing power and 14 terabytes of additional disk space. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as materials science, biochemistry, clusters, and physical organic chemistry.Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at several institutions training them in computational chemistry methodology with a modern computer system. Besides the home institution there will be participation of students and faculty from a Molecular Education and Research Consortium in Undergraduate computational chemistRY commonly denominated as MERCURY.