MRI: Acquisition of Large Shared Memory Supercomputer at Duquesne University

该奖项来自由化学部门共同资助的主要研究仪器（MRI）项目，来自杜肯大学的Jeffrey Evanseck教授及其同事Ralph Wheeler、Jeffry Madura、Ellen Gawalt和Tomislav Pintauer将获得一个大型内存计算机集群。该建议旨在加强各级的研究培训和教育，特别是在以下领域：(a)亚酞菁大环，(b)自旋交叉配合物的合成和表征，(c)过渡金属氧甾醇配合物的结构性质关系，(d)确定胆固醇酯和氧甾醇的二元和三元组合的结构，(e)三（吡唑基）乙烷配合物的合成和性质，(f)手性硫酰基介导的对映选择性转化；(g)大双环配体及其铜（II）配合物。化学家和生物化学家使用计算机系统和计算机集群，通过理论模型和程序来研究化学物质和材料的反应和特性。计算机计算通常与实验数据一起使用，以建立模型并更好地理解许多类型的复杂化学和生物现象。它们也被用来预测结果和指导实验。这一资源将用于研究和课程作业中，由几个机构的本科生和教师在现代计算机系统中训练他们的计算化学方法。除了本土院校外，来自林肯大学、查塔姆学院、滑岩大学、圣弗朗西斯大学、纽约州立大学新广场分校、卡布里尼大学、佛罗里达纪念大学、Prairie View A&amp；M和杰克逊州立大学的学生和教师也将参加。

With this award from the Major Research Instrumentation (MRI) Program that is co-funded by Chemistry, Professor Jeffrey Evanseck from Duquesne University and colleagues Ralph Wheeler, Jeffry Madura, Ellen Gawalt and Tomislav Pintauer will acquire a large memory computer cluster. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) subphthalocyanine macrocycles, (b) synthesis and characterization of spin-crossover complexes, (c) structure property relationships in transition metal oxysterols complexes, (d) determination of structures of binary and ternary combinations of cholesteryl esters and oxysterols, (e) synthesis and properties of tris(pyrazolyl)ethane complexes, (f) enantioselective transformations mediated by chiral sulfur ylides, and (g) macrobicyclic ligands and their copper(II) complexes.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 Lincoln, Chatham, Slippery Rock, St. Francis, SUNY New Platz, Cabrini, Florida Memorial, Prairie View A&M, and Jackson State University.