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MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling

Description: Data management plan for the grant, "MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling." Research grant for the purchase, installation, and operation of a new high-performance computing (HPC) resource, called CRUNTCH4, to be deployed at the University of North Texas’ (UNT) Center for Advanced Scientific Computing and Modeling (CASCaM). This much needed HPC resource combines different computing architectures and significant amounts of data storage, all con… more
Date: 2021-10-01/2024-09-30
Creator: Cundari, Thomas R., 1964-; Du, Jincheng; Andreussi, Oliviero & Yan, Hao
Item Type: Refine your search to only Text
Partner: UNT College of Science
open access

Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Description: Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Date: October 19, 2009
Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Multireference Character for 4D Transition Metal-Containing Molecules

Description: This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
Date: October 14, 2015
Creator: Wang, Jiaqi; Manivasagam, Sivabalan & Wilson, Angela K.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]

Description: This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date: October 31, 2018
Creator: Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins

Description: This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).
Date: October 4, 2007
Creator: Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

Description: Article discussing a computational study on the activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d6 transition metals as a potential key step in hydrocarbon functionalization.
Date: October 6, 2007
Creator: Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

University of North Texas Requests for Legislative Appropriations For Fiscal Years 2010 and 2011

Description: Report submitted by the University of North Texas to the Texas 81st regular legislature requesting appropriations to fund university programming and activities. It includes an overview of the university's goals, summaries of appropriations requests for fiscal years 2010 and 2011, and supporting documentation.
Date: October 15, 2008
Creator: University of North Texas
Item Type: Refine your search to only Book
Partner: UNT Libraries Special Collections
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