MRI-R2: Acquisition of Computer Systems for Scientific Computation

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This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).With this award from the Major Research and Instrumentation (MRI) program, Professor David G. Lynn and his colleagues Joel M. Bowman, James T. Kindt, Keiji Morokuma and Djamaladdin G. Musaev will acquire two computer systems to upgrade the facilities in the Emerson Center for Scientific Computation at Emory University. This will support theoretical and computational work in a number of areas including the exploration of potential energy surfaces in high dimensionality and of excited electronic states, probing interactions in small metal clusters and nano-particles, understanding the biological mechanisms behind various diseases and disorders, studying radical-mediated catalysis in B12 enzymes, developing experimental and theoretical approaches to understand the mechanisms of selective (nonradical) reductant-free oxidation of organic substrates catalyzed by various synthetic catalysts, and modeling of mixed-lipid bilayers. Chemists employ sophisticated computer systems and clusters of computers to investigate problems using computational methods based on theoretical models and programs. Such calculations, often used in conjunction with experimental data, allow chemists to better understand many types of complex chemical and biological phenomena. This resource will be used in research by students and faculty from the chemistry and physics departments and other units with training and assistance from the computer staff at Emory University's Center for Scientific Computation.