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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

The Reaction Kinetics of Amino Radicals with Sulfur Dioxide

Description: Abstract: Application of the laser photolysis–laser-induced fluorescence method to the reaction NH2 + SO2 in argon bath gas yields pressure-dependent, third-order kinetics which may be summarized as 𝑘 = (1.49 ± 0.15) × 10^−31 (𝑇/298 K) − 0.83 cm^6 molecule^−2 s^−1 over 292 – 555 K, where the uncertainty is the 95% confidence interval and includes possible systematic errors.The quenching of vibrationally excited NH2 is consistent with a high-pressure limit for NH2 + SO2 of (1.62 ± 0.25) × 10^−11… more
Date: July 10, 2015
Creator: Gao, Yide; Glarborg, Peter & Marshall, Paul
Item Type: Refine your search to only Text
Partner: UNT College of Arts and Sciences
open access

Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

Description: This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date: July 7, 2017
Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds

Description: This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.
Date: August 19, 2009
Creator: Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Description: This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date: November 22, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)

Description: Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).
Date: July 12, 2006
Creator: Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
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Partner: UNT College of Arts and Sciences
open access

Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds

Description: Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.
Date: November 19, 2019
Creator: Zhou, Christopher X. & Cundari, Thomas R., 1964-
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF

Description: This article discusses a periodic and molecular modeling study. Supramolecular stacked materials (dbbpy)Pt(tdt)•TENF and [Pt(dbbpy)(tdt)]₂•TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine; tdt = 3,4-toluenedithiolate).
Date: January 15, 2010
Creator: Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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