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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

Date: January 12, 2006
Creator: Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
Description: Article discussing research on the butterfly dimer [(ᵗBu₃SiO)Cr]₂(μ-OSiᵗBu₃)₂ and its oxidative cleavage to (ᵗBu₃SiO)₂Cr(=N-N=CPh₂)₂ and (ᵗBu₃SiO)₂Cr=N(2,6-Ph₂-C₆H₃).
Contributing Partner: UNT College of Arts and Sciences
C H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time

C H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time

Date: January 25, 2012
Creator: Prince, Bruce M. & Cundari, Thomas R., 1964-
Description: Article discussing C H bond activation of methane by Ptᴵᴵ N-Heterocyclic carbene complexes.
Contributing Partner: UNT College of Arts and Sciences
C-H Functionalization Reactivity of a Nickel-Imide

C-H Functionalization Reactivity of a Nickel-Imide

Date: May 22, 2012
Creator: Wiese, Stefan; McAfee, Jason L.; Pahls, Dale R.; McMullin, Claire L.; Cundari, Thomas R., 1964- & Warren, Timothy H.
Description: This article discusses C-H functionalization reactivity of a Nickel-Imide.
Contributing Partner: UNT College of Arts and Sciences
Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes

Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes

Date: January 1994
Creator: Cundari, Thomas R., 1964-
Description: Article discussing research on the calculation of methane C-H oxidative addition trajectory and a comparison to experiment and methane activation by high-valent complexes.
Contributing Partner: UNT College of Arts and Sciences
Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model

Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model

Date: May 2005
Creator: Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Vaez-Gharamaleki, Zahra; Fekari, Zohreh & Acree, William E. (William Eugene)
Description: Article discussing the calculation of the viscosity of binary liquids at various temperatures using Jouyban-Acree model.
Contributing Partner: UNT College of Arts and Sciences
Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4

Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4

Date: 2010
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T., 1943-
Description: Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.
Contributing Partner: UNT College of Arts and Sciences
Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical

Calculations Predict 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., 1943-
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.
Contributing Partner: UNT College of Arts and Sciences
Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures

Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures

Date: May 27, 2010
Creator: Zhang, Xue; Hrovat, David A. & Borden, Weston T., 1943-
Description: Article on calculations predicting that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures.
Contributing Partner: UNT College of Arts and Sciences
Carbon Dioxide Migration Pathways in Proteins

Carbon Dioxide Migration Pathways in Proteins

Date: March 4, 2012
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Description: Article discussing research on carbon dioxide migration pathways in proteins.
Contributing Partner: UNT College of Arts and Sciences
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation

Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation

Date: January 19, 2002
Creator: Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
Description: This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Contributing Partner: UNT College of Arts and Sciences