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Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
Date:
June 2, 2009
Creator:
Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul
System:
The UNT Digital Library
Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
Article on an experimental and computational re-evaluation and the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
Date:
June 2, 2009
Creator:
Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul
System:
The UNT Digital Library
Oxidation of Reduced Sulfur Species: Carbon Disulfide
Article on the oxidation of reduced sulfur species and carbon disulfide.
Date:
August 4, 2014
Creator:
Glarborg, Peter; Halaburt, Birgitte; Marshall, Paul; Guillory, Adrian; Troe, Jürgen; Thellefsen, Morten et al.
System:
The UNT Digital Library
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)
Article on temperature and pressure dependence of the reaction S + CS (+M) → CS2 (+M).
Date:
January 27, 2015
Creator:
Glarborg, Peter; Marshall, Paul & Troe, Jürgen
System:
The UNT Digital Library
Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes
This article discusses single-electron oxidation of monomeric copper(I) alkyl complexes.
Date:
July 21, 2006
Creator:
Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
System:
The UNT Digital Library
Chemistry Surrounding Monomeric Copper(l) Methyl, Phenyl, Anilido, Ethoxide, and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands: Reactivity Consistent with Both Early and Late Transition Metal Systems
Article on chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands.
Date:
September 27, 2006
Creator:
Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Pierpont, Aaron W. et al.
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:
January 23, 2012
Creator:
Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul
System:
The UNT Digital Library
Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study
This article discusses intertrimer and intratrimer metallophilic and excimeric bonding.
Date:
April 8, 2006
Creator:
Grimes, Thomas V.; Omary, Mohammad A.; Dias, H. V. Rasika & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory
This article discusses performance of the correlation consistent composite approach for transition states.
Date:
October 19, 2007
Creator:
Grimes, Thomas V.; Wilson, Angela K.; DeYonker, Nathan J. & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Reductive Elimination of Alkylamines from Low-Valent, Alkylpalladium(II) Amido Complexes
This article discusses reductive elimination of alkylamines from low-valent, alkylpalladium(II) amido complexes.
Date:
August 30, 2012
Creator:
Hanley, Patrick S.; Marquard, Seth L.; Cundari, Thomas R., 1964- & Hartwig, John F.
System:
The UNT Digital Library
Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds
This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.
Date:
August 19, 2009
Creator:
Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
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
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
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-
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.
System:
The UNT Digital Library
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)
Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).
Date:
July 12, 2006
Creator:
Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
System:
The UNT Digital Library
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
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.
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.
System:
The UNT Digital Library
Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes
This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date:
June 17, 2011
Creator:
Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
System:
The UNT Digital Library
Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes
Article discussing preparation and characterization of Ru(II) complexes.
Date:
March 27, 2012
Creator:
Joslin, Evan E.; McMullin, Claire L.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Sabat, Michal & Myers, William H.
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
System:
The UNT Digital Library
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study
Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Date:
January 10, 2007
Creator:
Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
System:
The UNT Digital Library
Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study
Article discussing a computational study of coinage metal-ethylene complexes supported by tris(pyrazolyl)borates.
Date:
February 18, 2009
Creator:
Kazi, Abul B.; Dias, H. V. Rasika; Tekarli, Sammer M.; Morello, Glenn R. & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
Date:
April 14, 2015
Creator:
Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul
System:
The UNT Digital Library