MRI: Acquisition of Large Shared Memory Supercomputer at Duquesne University

Information

• NSF Award
• 1126465

Owner

• Duquesne University

• Award Id

  1126465

• Award Effective Date

  9/15/2011 - 12 years ago

• Award Expiration Date

  8/31/2014 - 9 years ago

• Award Amount

  $ 254,796.00

• Award Instrument

  Standard Grant

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.<br/><br/>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.

• Program Officer

  Carlos A. Murillo

• Min Amd Letter Date

  9/8/2011 - 12 years ago

• Max Amd Letter Date

  9/8/2011 - 12 years ago

• ARRA Amount

• Name

  Duquesne University

• City

  Pittsburgh

• State

  PA

• Country

  United States

• Address

  Room 310 Administration Building

• Postal Code

  152820001

• Phone Number

  4123961537

• First Name

  Ralph

• Last Name

  Wheeler

• Email Address

  rwheeler5@niu.edu

• Start Date

  9/8/2011 12:00:00 AM

• First Name

  Jeffry

• Last Name

  Madura

• Email Address

  madura@duq.edu

• Start Date

  9/8/2011 12:00:00 AM

• First Name

  Jeffrey

• Last Name

  Evanseck

• Email Address

  evanseck@duq.edu

• Start Date

  9/8/2011 12:00:00 AM

• First Name

  Ellen

• Last Name

  Gawalt

• Email Address

  gawalte@duq.edu

• Start Date

  9/8/2011 12:00:00 AM

• First Name

  Tomislav

• Last Name

  Pintauer

• Email Address

  pintauert@duq.edu

• Start Date

  9/8/2011 12:00:00 AM

• Text

  MAJOR RESEARCH INSTRUMENTATION

• Code

  1189

• Text

  CHEMICAL INSTRUMENTATION

• Code

  1938

• Text

  INSTRUMENTAT & INSTRUMENT DEVP

• Code

  1108

• Text

  MAJOR RESEARCH INSTRUMENTATION

• Code

  1189

• Text

  SYNTHESIS

• Code

  1948

• Text

  HIGH PERFORMANCE COMPUTING SYSTEMS

• Code

  9215

• Text

  RES IN UNDERGRAD INST-RESEARCH

• Code

  9229

• Text

  OTHER RESEARCH OR EDUCATION