UNT Scholarly Works - 14 Matching Results

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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-
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Partner: UNT College of Arts and Sciences
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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
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Partner: UNT College of Arts and Sciences
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Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical

Description: Article on calculations predicting a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical.
Date: October 15, 2009
Creator: Zhang, Xue; Datta, Ayan; Hrovat, David A. & Borden, Weston T.
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Partner: UNT College of Arts and Sciences
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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.
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Partner: UNT College of Arts and Sciences
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Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Description: Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
Date: October 3, 2007
Creator: DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
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Partner: UNT College of Arts and Sciences
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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.
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Partner: UNT College of Arts and Sciences
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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
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Partner: UNT College of Science
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Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation

Description: Article discussing reactions of TpRu(CO)(NCMe)(Me) (Tp = Hydridotris(pyrazolyl)borate) with heteroaromatic substrates and stoichiometric and catalytic C-H activation.
Date: October 15, 2004
Creator: Pittard, Karl A.; Lee, John P.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
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Partner: UNT College of Arts and Sciences
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Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies

Description: Article discussing mechanistic and thermodynamic studies and reversible beta-hydrogen elimination of three-coordinate iron(II) alkyl complexes.
Date: October 1, 2004
Creator: Vela, Javier; Vaddadi, Sridhar; Cundari, Thomas R., 1964-; Smith, Jeremy M.; Gregory, Elizabeth A.; Lachicotte, Rene J. et al.
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Partner: UNT College of Arts and Sciences
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