Developing indicators of the impact of scholarly communication is a massive technical challenge - but it's also much simpler than that (open access)

Developing indicators of the impact of scholarly communication is a massive technical challenge - but it's also much simpler than that

Article on developing indicators of the impact of scholarly communication and the technical challenges.
Date: June 12, 2013
Creator: Holbrook, J. Britt
Object Type: Article
System: The UNT Digital Library
ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure (open access)

ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure

Article discussing ASPARTATE 458 of human glutathione synthetase.
Date: August 5, 2011
Creator: Brown, Teresa R.; Drummond, Michael L.; Barelier, Sarah; Crutchfield, Amanda S.; Dinescu, Adriana; Slavens, Kerri D. 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 (open access)

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
Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide (open access)

Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide

Article discussing a mechanistic study of oxy insertion into nickel carbon bonds with nitrous oxide.
Date: July 5, 2012
Creator: Figg, Travis M. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway (open access)

Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway

Article discussing facile and regioselective C H bond activation of aromatic substrates by an Fe(II) complex involving a spin-forbidden pathway.
Date: February 27, 2013
Creator: Kalman, Steven E.; Petit, Alban; Gunnoe, T. Brent; Ess, Daniel H.; Cundari, Thomas R., 1964- & Sabat, Michal
Object Type: Article
System: The UNT Digital Library
Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center (open access)

Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center

Article discussing the use of [SbF₆]⁻ to isolate cationic copper and silver adducts with more than one ethylene on the metal center.
Date: May 15, 2013
Creator: Fianchini, Mauro; Campana, Charles; Chilukuri, Bhaskar; Cundari, Thomas R., 1964-; Petricek, Vaclav & Dias, H. V. Rasika
Object Type: Article
System: The UNT Digital Library
Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production (open access)

Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production

Article discussing platinum(II)-catalyzed ethylene hydrophenylation and the influence of dipyridyl chelate ring size on catalyst activity and longevity.
Date: April 23, 2013
Creator: McKeown, Bradley A.; Gonzalez, Hector Emanuel; Friedfeld, Max R.; Brosnahan, Anna M.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- et al.
Object Type: Article
System: The UNT Digital Library
Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state (open access)

Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state

This article reports the NIPE spectrum of CO₃ and assign the peaks in it with the help of DFT and ab initio calculations.
Date: November 2, 2015
Creator: Hrovat, David A.; Hou, Gao-Lei; Chen, Bo; Wang, Xue-Bin & Borden, Weston T.
Object Type: Article
System: The UNT Digital Library
Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of  P₂N₃˙ (open access)

Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙

This article reports a negative ion photoelectron spectroscopy (NIPES) and ab initio study of the recently synthesized planar aromatic inorganic ion P₂N₃⁻, to investigate the electronic structures of P₂N₃⁻ and its neutral P₂N₃˙ radical.
Date: April 5, 2016
Creator: Hou, Gao-Lei; Chen, Bo; Transue, Wesley J.; Hrovat, David A.; Cummins, Christopher C.; Borden, Weston T. et al.
Object Type: Article
System: The UNT Digital Library
Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions (open access)

Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions

Article on reactions of SO₃ with the O/H radical pool under combustion conditions.
Date: March 9, 2007
Creator: Hindiyarti, Lusi; Glarborg, Peter & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Atmospheric chemistry of isopropyl formate and tert-butyl formate (open access)

Atmospheric chemistry of isopropyl formate and tert-butyl formate

Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.
Date: August 21, 2009
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
Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br (open access)

Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br

Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.
Date: September 20, 2011
Creator: Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂ (open access)

Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂

Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.
Date: April 26, 2008
Creator: Marshall, Paul
Object Type: Book Chapter
System: The UNT Digital Library
Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand (open access)

Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand

In this study, we describe reaction chemistry of the first nickel(II) complexes having a terminally bound imido ligand, (dtbpe)Ni=NR (R = 2,6-ⁱPr₂C₆H₃, 2,3,6-Me₃C₆H₂ (Mes), and Ad) with various small unsaturated molecules.
Date: December 1, 2014
Creator: Mindiola, Daniel J.; Waterman, Rory; Iluc, Vlad M.; Cundari, Thomas R., 1964- & Hillhouse, Gregory L.
Object Type: Article
System: The UNT Digital Library
Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry (open access)

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

This article uses the relativistic-pseudopotential correlation consistent approach (rp-ccCA) to determine the enthalpy of formation of 24 first row (3d) transition metal compounds.
Date: May 22, 2015
Creator: Manivasagam, Sindhu; Laury, Marie L. & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules (open access)

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
Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta) (open access)

Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)

Article discussing the thermodynamic, kinetic, and mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) rearrangements (silox = tBu3SiO; M = Nb, Ta).
Date: March 10, 2005
Creator: Hirsekorn, Kurt F.; Veige, Adam S.; Marshak, Michael P.; Koldobskaya, Yelena; Wolczanski, Peter T.; Cundari, Thomas R., 1964- et al.
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 (open access)

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
Studies of Low-Coordinate Iron Dinitrogen Complexes (open access)

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
Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond (open access)

Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond

Article discussing evidence for the net addition of Arene C-H bonds across a Ru(II)-Hydroxide bond.
Date: September 27, 2005
Creator: Feng, Yuee; Lail, Marty; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
Hydrogen-Deuerium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes (open access)

Hydrogen-Deuerium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes

This article discusses evidence for metal-mediated processes.
Date: May 24, 2006
Creator: Feng, Yuee; Lail, Marty; Foley, Nicholas A.; Gunnoe, T. Brent; Barakat, Khaldoon A.; Cundari, Thomas R., 1964- et al.
Object Type: Article
System: The UNT Digital Library
Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds Including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene (open access)

Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds Including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene

Article discussing research on the comparative reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3) and the impact of ancillary ligand L on activation of carbon-hydrogen bonds including catalytic hydroarylation and hyrdovinylation/oligomerization of ethylene.
Date: May 9, 2007
Creator: Foley, Nicholas A.; Lail, Marty; Lee, John P.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
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 (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

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
Object Type: Article
System: The UNT Digital Library
Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in Second vs Third Row Transition Metal Reactivity (open access)

Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in Second vs Third Row Transition Metal Reactivity

This article discusses the role of density of states in second vs third row transition metal reactivity.
Date: January 8, 2008
Creator: Hirsekorn, Kurt F.; Hulley, Elliott B.; Wolczanski, Peter T. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library