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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
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
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
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
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
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
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
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˙
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
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
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
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
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
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
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
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
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)
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
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
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
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
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
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
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