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122 Matching Results
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Atmospheric chemistry of isopropyl formate and tert-butyl formate
Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.
Date:
June 9, 2010
Creator:
Pimentel, Andre Silva; Tyndall, Geoffrey S. (Geoffrey Stuart) 1955-; Orlando, John J.; Hurley, Michale D.; Wallington, Timothy J.; Sulbaek Andersen, Mads Peter et al.
Object Type:
Article
System:
The UNT Digital Library
Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study
This article discusses ruthenium(II)-mediated carbon-carbon bond formation between acetonitrile and pyrrole.
Date:
September 13, 2005
Creator:
Pittard, Karl A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent; Day, Cynthia S. & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation
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.
Object Type:
Article
System:
The UNT Digital Library
Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds
Article discussing flavin-catalyzed insertion of oxygen into rhenium-methyl bonds.
Date:
July 24, 2010
Creator:
Pouy, Mark J.; Milczek, Erika M.; Figg, Travis M.; Otten, Brooke M.; Prince, Bruce M.; Gunnoe, T. Brent et al.
Object Type:
Article
System:
The UNT Digital Library
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
Article discussing C H bond activation of methane by Ptᴵᴵ N-Heterocyclic carbene complexes.
Date:
January 25, 2012
Creator:
Prince, Bruce M. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂
Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.
Date:
January 11, 2013
Creator:
Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S.
Object Type:
Article
System:
The UNT Digital Library
3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate
Article describing research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg).
Date:
May 18, 2005
Creator:
Rosenfeld, Devon C.; Wolczanski, Peter T.; Barakat, Khaldoon A.; Buda, Corneliu & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺
This article studies neodymium monofluoride dictation as a model of the Nd-F bond in NDFₓ.
Date:
May 10, 2013
Creator:
Schoendorff, George; South, Christopher & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Valine 44 and Valine 45 of Human Glutiathione Sythetase are Key for Subunit Stability and Negative Cooperativity
Article discussing Valine 44 and Valine 45 of human glutathione synthetase as the key for subunit stability and negative cooperativity.
Date:
July 8, 2011
Creator:
Slavens, Kerri D.; Brown, Teresa R.; Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Anderson, Mary E.
Object Type:
Article
System:
The UNT Digital Library
Studies of Low-Coordinate Iron Dinitrogen Complexes
This article discusses low-coordinate iron dinitrogen complexes. Understanding the interaction of N₂ with iron is relevant to the iron catalyst used in the Haber process and to possible roles of the FeMoco active site of nitrogenase.
Date:
December 31, 2005
Creator:
Smith, Jeremy M.; Sadique, Azwana R.; Cundari, Thomas R., 1964-; Rodgers, Kenton R.; Lukat-Rodgers, Gudrun; Lachicotte, Rene J. et al.
Object Type:
Article
System:
The UNT Digital Library
An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.
Date:
November 9, 2016
Creator:
Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Haynes, Brian S.; Marshall, Paul et al.
Object Type:
Article
System:
The UNT Digital Library
Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity
This article discusses the rational design of macrometallocyclic trinuclear complexes with superior π-acidity and π-basicity.
Date:
2008
Creator:
Tekarli, Sammer M.; Cundari, Thomas R., 1964- & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
Article discussing the performance of density functional theory for 3d transition metal-containing complexes and the utilization of the correlation consistent basis sets.
Date:
July 2, 2009
Creator:
Tekarli, Sammer M.; Drummond, Michael L.; Williams, T. Gavin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
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
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-
Object Type:
Article
System:
The UNT Digital Library
The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene
This article examines ground-state S-atoms generated by pulsed laser photolysis of OCS precursor, and monitored by time-resolved resonance fluorescence.
Date:
January 25, 2016
Creator:
Thompson, Kristopher; Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites
Article on a modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites.
Date:
March 11, 2010
Creator:
Uddin, Jamal; Baskes, Michael I.; Srivilliputhur, Srinivasan; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies
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.
Object Type:
Article
System:
The UNT Digital Library
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
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
Object Type:
Article
System:
The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules
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.
Object Type:
Article
System:
The UNT Digital Library
Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt
This article discusses the net hydrogenation of Pt-NHPh bond catalyzed by elemental Pt.
Date:
March 11, 2010
Creator:
Webb, Joanna R.; Pierpont, Aaron W.; Munro-Leighton, Colleen; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Boyle, Paul D.
Object Type:
Article
System:
The UNT Digital Library
C-H Functionalization Reactivity of a Nickel-Imide
This article discusses 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.
Object Type:
Article
System:
The UNT Digital Library
The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes
This article discusses the reactivity patterns of low-coordinate iron-hydride complexes. The authors report a survey of the reactivity of the first isolable iron-hydride complexes with a coordiination number less than 5.
Date:
April 30, 2008
Creator:
Yu, Ying; Sadique, Azwana R.; Smith, Jeremy M.; Dugan, Thomas R.; Cowley, Ryan E.; Brennessel, William W. et al.
Object Type:
Article
System:
The UNT Digital Library
Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
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.
Object Type:
Article
System:
The UNT Digital Library
Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures
Article on calculations predicting 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.
Object Type:
Article
System:
The UNT Digital Library