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.

Project Report

was successful in meeting all of the goals set in the original proposal. First, we created a high performance computing environment that facilitated, supported, and doubled the number of quality research collaborations between Duquesne faculty with faculty from larger and more established institutions. Collaborations with faculty at the University of Pittsburgh, Carnegie Mellon, and Wayne State have led to extramural funding and enhancement of scholarship. Second, we impacted the careers of faculty or students from PUI with limited research infrastructure, and underrepresented populations of faculty and students from LSAMP and HBCU institutions through meaningful research collaborations, which directly influenced and inspired other students and faculty at their home institutions. In fact, we more than doubled the number of productive and active research partnerships with regional faculty from three to eight. Third, we created a solid learning environment that integrates research with education. Assimilation of concepts into freshmen chemistry laboratory (CHM 121HL), joint undergraduate and graduate classes in computational chemistry (CHM 540), physical organic chemistry (CHM 546), quantum chemistry (CHM 587), molecular modeling (CHEM 598), and summer workshops have been taught using the super computers. This encouraged, motivated, and nurtured the next generation of chemists to become effective researchers that have computational knowledge and skills. Faculty and students were trained to use state-of-the-art computational facilities to integrate computational techniques into their repertoire of problem solving skills for experimental chemistry. Funding of this MRI proposal enhanced the ability of the Duquesne University to grow as a central and regional resource in Southwestern Pennsylvania and impact underrepresented faculty and students.

National Science Foundation (NSF)
Division of Chemistry (CHE)
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Carlos A. Murillo
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Duquesne University
United States
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