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

通过主要研究仪器（MRI）计划和化学研究仪器和设施（CRIF）计划的这项奖励，北德克萨斯大学将获得一个具有中央处理和图形处理单元（CPU和GPU）的计算机集群。此次收购将使研究生和本科生能够进行计算化学研究项目。利用现有的计算机代码和有待开发的改进，学生和研究人员将提供有关化合物和材料特性的见解。反应和性质，与实验合作，将分析，解释或预测。该计算机集群将成为高级科学计算与建模中心（CASCaM）的中心资源。该中心非常重视从初级到高级研讨会的研究培训，或者通过一对一的咨询，包括向本科院校和高中生提供服务。CASCaM的研究涵盖了广泛的化学主题，包括无机，有机金属和生物催化，材料和生物材料化学，大气化学，表面/分子相互作用和方法开发，仅举几例。需要研究的特定领域包括：(a)纳米结构的建模；(b)发展重元素化学的高精度理论；(c)研究负协同性在人谷胱甘肽合成酶中的作用；(d)生物活性玻璃的相关结构和性质；(e)研究双自由基在有机反应中的作用；(f)研究海洋边界层的碘化学及其与臭氧耗竭的关系；(g)研究与催化有关的有机金属团簇的化学性质。

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.