MRI: Acquisition of Large Shared Memory Supercomputer at Duquesne University

利用由化学公司共同资助的主要研究仪器(MRI)计划颁发的这一奖项，杜奎恩大学的杰弗里·伊万塞克教授及其同事拉尔夫·惠勒、杰弗里·马杜拉、艾伦·加瓦特和托米斯拉夫·平陶尔将获得一个大内存计算机集群。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-交叉络合物的合成和表征，(C)过渡金属氧杂甾醇络合物的结构性质关系，(D)胆固醇酯和氧杂甾醇的二元和三元组合的结构测定，(E)三(吡唑基)乙烷络合物的合成和性质，(F)手性硫叶立德介导的不对称转化，和(G)大双环配体及其铜(II)络合物化学家和生物化学家使用计算机系统和计算机集群来使用理论模型和程序来研究化学物质和材料的反应和性质。计算机计算通常与实验数据一起使用，以模拟和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。这些资源将用于几个机构的本科生和教职员工的研究和课程工作，用现代计算机系统对他们进行计算化学方法论培训。除了本土机构，还将有来自林肯、查塔姆、滑石城、圣弗朗西斯、纽约州立大学新广场、卡布里尼、佛罗里达纪念馆、草原景观农工学院和杰克逊州立大学的学生和教职员工参加。

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.