MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas

University Of North Texas, Denton TX

Investigators

Abstract

With this award from the Major Research Instrumentation (MRI) Program and the Chemistry Research Instrumentation and Facilities (CRIF) Program the University of North Texas will acquire a computer cluster with central processing and graphical processing units (CPU and GPU). The acquisition will enable graduate and undergraduate students to perform computational chemistry research projects. Using existing computer code and improvements to be developed, the students and researchers will provide insight about the properties of chemical compounds and materials. Reactions and properties, in collaboration with experimentalists, will be analyzed, explained or predicted. The computer cluster will be a central resource in the Center for Advanced Scientific Computing and Modeling (CASCaM). This center places significant emphasis on research training from beginning to advanced workshops, or via one-on-one consultation including outreach to undergraduate institutions and high school students. CASCaM research spans a wide range of chemical topics including inorganic, organometallic and biological catalysis, materials and biomaterials chemistry, atmospheric chemistry, surface/molecule interactions, and methodology development, to name but a few. Particular areas to be investigated include: (a) modelling of nanostructures; (b) developing high accuracy theories for heavy element chemistry; (c) studying the role of negative cooperativity in the enzyme human glutathione synthetase; (d) correlating structure and properties for bioactive glasses; (e) investigating the role of biradicals in organic reactions; (f) studying iodine chemistry in the marine boundary layer and its relevance to ozone depletion; and (g) studying the chemistry of organometallic clusters relevant to catalysis.