MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas
MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas
批准号:
1531468
负责人:
Thomas Cundari
金额:
$40.0万
依托单位国家:
美国
项目类别:
Standard Grant
财政年份:
2015
资助国家:
美国
项目状态:
已结题
起止时间:
2015-08-01 至 2018-07-31
中文摘要
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英文摘要
With this award from the Major Research Instrumentation (MRI) Program and the Chemistry Research Instrumentation and Facilities (CRIF) Program the University of North Texas will acquire a computer cluster with central processing and graphical processing units (CPU and GPU). The acquisition will enable graduate and undergraduate students to perform computational chemistry research projects. Using existing computer code and improvements to be developed, the students and researchers will provide insight about the properties of chemical compounds and materials. Reactions and properties, in collaboration with experimentalists, will be analyzed, explained or predicted. The computer cluster will be a central resource in the Center for Advanced Scientific Computing and Modeling (CASCaM). This center places significant emphasis on research training from beginning to advanced workshops, or via one-on-one consultation including outreach to undergraduate institutions and high school students.CASCaM research spans a wide range of chemical topics including inorganic, organometallic and biological catalysis, materials and biomaterials chemistry, atmospheric chemistry, surface/molecule interactions, and methodology development, to name but a few. Particular areas to be investigated include: (a) modelling of nanostructures; (b) developing high accuracy theories for heavy element chemistry; (c) studying the role of negative cooperativity in the enzyme human glutathione synthetase; (d) correlating structure and properties for bioactive glasses; (e) investigating the role of biradicals in organic reactions; (f) studying iodine chemistry in the marine boundary layer and its relevance to ozone depletion; and (g) studying the chemistry of organometallic clusters relevant to catalysis.
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批准号:2117247
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负责人:Thomas Cundari
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批准号:1953547
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负责人:Thomas Cundari
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依托单位:
Earth-abundant Metal Catalysts for the Functionalization of Strong Carbon-Hydrogen Bonds
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批准号:1464943
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项目类别:Standard Grant
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资助金额:$36.19万
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财政年份:2015
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依托单位:
Modeling of Catalytic Bond Functionalization by Base and Noble Metal Catalysts
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批准号:1057785
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项目类别:Continuing Grant
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资助金额:$33.0万
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财政年份:2011
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负责人:Thomas Cundari
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依托单位:
Structure and Reactivity of Low Coordination Transition Metal Complexes
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批准号:0701247
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项目类别:Continuing Grant
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资助金额:$27.0万
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财政年份:2007
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负责人:Thomas Cundari
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依托单位:
Computational Studies of Inorganic and Organometallic Complexes and Catalysts
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批准号:0309811
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项目类别:Continuing Grant
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资助金额:$9.9万
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财政年份:2002
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负责人:Thomas Cundari
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依托单位:
U.S.-Romanian Research on Soft Computing Approaches to Modeling Metal Chemistry for Catalysis Applications
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批准号:0308637
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项目类别:Standard Grant
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资助金额:$1.85万
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财政年份:2002
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负责人:Thomas Cundari
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依托单位:
US-India Cooperative Research: Novel Approaches to Quantum Modeling of Chemical Systems
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批准号:0308804
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项目类别:Standard Grant
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资助金额:$1.19万
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财政年份:2002
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负责人:Thomas Cundari
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依托单位:
US-India Cooperative Research: Novel Approaches to Quantum Modeling of Chemical Systems
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批准号:0115311
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项目类别:Standard Grant
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资助金额:$2.5万
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财政年份:2001
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负责人:Thomas Cundari
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依托单位:
Computational Studies of Inorganic and Organometallic Complexes and Catalysts
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批准号:9983665
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项目类别:Continuing Grant
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资助金额:$17.0万
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财政年份:2000
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负责人:Thomas Cundari
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依托单位:
Research Experiences for Undergraduates in Chemistry at the University of Memphis
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批准号:9987775
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项目类别:Continuing Grant
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资助金额:$9.81万
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财政年份:2000
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负责人:Thomas Cundari
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依托单位:
U.S.-Romanian Research on Soft Computing Approaches to Modeling Metal Chemistry for Catalysis Applications
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批准号:0077531
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项目类别:Standard Grant
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资助金额:$4.46万
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财政年份:2000
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负责人:Thomas Cundari
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依托单位:
U.S.-United Kingdom Cooperative Research: Theory-Experiment Study of Transition Metal/C-H Bond Interactions
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批准号:9802675
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项目类别:Standard Grant
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资助金额:$0.49万
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财政年份:1998
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负责人:Thomas Cundari
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依托单位:
Computational Studies of Transition Metal Bonding and Reactivity
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批准号:9614346
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项目类别:Standard Grant
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资助金额:$18.0万
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财政年份:1997
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负责人:Thomas Cundari
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依托单位:
Renovation of J. M. Smith Chemistry Building at the University of Memphis
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批准号:9602656
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项目类别:Standard Grant
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资助金额:$10.6万
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财政年份:1996
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负责人:Thomas Cundari
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依托单位:
Towards Computer-Aided Catalyst Design: Five Effective Core Potential Studies of C-H Activation
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批准号:9314732
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项目类别:Continuing Grant
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资助金额:$12.4万
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财政年份:1994
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负责人:Thomas Cundari
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依托单位:
海外基金