MRI: Acquisition of High Performance Computers for the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY)

该奖项由巴克内尔大学的乔治·希尔兹教授和来自不同本科院校的合作者共同颁发，包括玛丽亚·戈麦斯（霍利奥克山大学）、卡罗尔·教区（里士满大学）、乔治·希尔兹（汉密尔顿大学）、马克·齐默（康涅狄格州大学）、玛丽亚·纳根（杜鲁门州立大学）、特里西亚·谢泼德（威斯敏斯特大学）、毛里西奥·卡菲耶罗（罗德州大学）、凯林·唐纳德（里士满大学）、贝基·埃格曼（惠顿州立大学）、高大庆（中央州立大学）、Clifford Padgett (Armstrong Atlantic State), Eric Patterson (Truman State), Adam Van Wynsberghe (Hamilton), Kelly Anderson (Roanoke College), Sudeep Bhattacharyay (U. Wisconsin-Eau Clare), Jim Phillips （U. Wisconsin-Eau Clare）和Aimee Tomlinson （North Georgia College）将获得一个计算机集群，其处理能力估计为8teraflops，额外磁盘空间为14t字节。该提案旨在加强各级的研究培训和教育，特别是在材料科学、生物化学、集群和物理有机化学等领域。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。除了国内机构外，还将有来自本科生计算化学分子教育和研究联盟的学生和教师参加，该联盟通常被称为MERCURY。

With this award from the Major Research Instrumentation Program, Professor George Shields from Bucknell University and collaborators from a variety of primarily undergraduate institutions that include Maria Gomez (Mount Holyoke), Carol Parish (U of Richmond), George Shields (Hamilton), Marc Zimmer (Connecticut), Maria Nagan (Truman State), Tricia Shepherd (Westminster), Mauricio Cafiero (Rhodes), Kelling Donald (Richmond), Becky Eggimann (Wheaton), Daqing Gao (Central State), Clifford Padgett (Armstrong Atlantic State U), Eric Patterson (Truman State), Adam Van Wynsberghe (Hamilton), Kelly Anderson (Roanoke College), Sudeep Bhattacharyay (U. Wisconsin-Eau Clare), Jim Phillips (U. Wisconsin-Eau Clare), and Aimee Tomlinson (North Georgia College) will acquire a computer cluster with an estimated 8 teraFLOPS of processing power and 14 terabytes of additional disk space. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as materials science, biochemistry, clusters, and physical organic chemistry.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 a Molecular Education and Research Consortium in Undergraduate computational chemistRY commonly denominated as MERCURY.