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Rediscovery of the Elements
49
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Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations
Article describes study where researchers used single-molecule florescence resonance energy transfer (smFRET) experiments, classical molecular dynamics simulations, and nucleotide incorporation assays to investigate the mechanism by which the model Y-family polymerase, Dpo4, bypasses a (+)-cis-Benzo[a]pyrene (B[a]P)-N 2-dG adduct in DNA.
Date:
December 12, 2017
Creator:
Liyanage, Pramodha S.; Walker, Alice R.; Brenlla, Alfonso; Cisneros, Gerardo Andrés; Romano, Louis J. & Rueda, David S.
Object Type:
Article
System:
The UNT Digital Library
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)
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).
Date:
January 12, 2006
Creator:
Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
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
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 C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures
Article discussing an experimental and kinetic modeling study of the interaction between C₂H₂ and NOx under flow reactor conditions in the intermediate temperature range (600–900 K), high pressure (50–60 bar), and for stoichiometries ranging from reducing to strongly oxidizing. The results show that presence of NOx serves both to sensitize and inhibit oxidation of C₂H₂.
Date:
July 25, 2018
Creator:
Marshall, Paul; Leung, Caroline; Lopez, Jorge Gimenez; Rasmussen, Christian T.; Hashemi, Hamid; Glarborg, Peter et al.
Object Type:
Article
System:
The UNT Digital Library
Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes
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.
Date:
January 1994
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Calculation of Abraham Model L-Descriptor and Standard Molar Enthalpies of Vaporization for Linear C7-C14 Alkynes From Gas Chromatographic Retention Index Data
Article determines Abraham model L solute descriptors for an additional 33 linear C7-C14 alkynes based on published gas chromatographic retention indices for solutes eluted from capillary columns coated with squalane and apiezon L stationary phases.
Date:
2021
Creator:
Shanmugam, Neel; Eddula, Shrika; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals
This article presents the calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules using a common computer algorithm on the basis of a group-additivity method.
Date:
June 25, 2017
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method
This article presents the calculation of the surface tension of ordinary organic and ionic liquids, based on a computer algorithm applying a refined group-additivity method.
Date:
April 16, 2018
Creator:
Naef, Rudolf
Object Type:
Article
System:
The UNT Digital Library
Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K
Article presenting the calculation of the vapour pressure of organic molecules at 298.15 K using a commonly applicable computer algorithm based on the group-additivity method. The standard entropy of vaporization ΔS°vap has been determined and compared with experimental data of 1129 molecules, exhibiting excellent conformance with a correlation coefficient R2 of 0.9598, a standard error σ of 8.14 J/mol/K and a medium absolute deviation of 4.68%.
Date:
February 17, 2021
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model
Article discussing the calculation of the viscosity of binary liquids at various temperatures using Jouyban-Acree model.
Date:
May 1, 2005
Creator:
Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Vaez-Gharamaleki, Zahra; Fekari, Zohreh & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
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
Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.
Date:
August 18, 2009
Creator:
Zhou, Xin; Hrovat, David A. & Borden, Weston T.
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
Carbon Dioxide Migration Pathways in Proteins
Article discussing research on carbon dioxide migration pathways in proteins.
Date:
March 4, 2012
Creator:
Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation
This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Date:
January 19, 2002
Creator:
Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
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
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity
Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
Date:
December 20, 2011
Creator:
Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Object Type:
Article
System:
The UNT Digital Library
CAS: Highly Interacting Panchromatic Push-Pull Systems: Symmetry Breaking and Quantum Coherence in Electron Transfer
Data management plan for the grant, "CAS: Highly Interacting Panchromatic Push-Pull Systems: Symmetry Breaking and Quantum Coherence in Electron Transfer."
Date:
2024-04-01/2027-03-31
Creator:
Wang, Hong
Object Type:
Text
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
Object Type:
Article
System:
The UNT Digital Library
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation
Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.
Date:
September 5, 2008
Creator:
Cundari, Thomas R., 1964-; Jimenez-Halla, J. Oscar C.; Morello, Glenn R. & Vaddadi, Sridhar
Object Type:
Article
System:
The UNT Digital Library
Cation-specific and anion-specific Abraham model correlations for solute transfer into ionic liquid solvents
Article discussing research on cation-specific and anion-specific Abraham model correlations for solute transfer into ionic liquid solvents.
Date:
August 2010
Creator:
Grubbs, Laura M.; Saifullah, Mariam; De la Rosa, Nohelli E.; Acree, William E. (William Eugene); Abraham, M. H. (Michael H.); Zhao, Qichao et al.
Object Type:
Article
System:
The UNT Digital Library
Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO2 and HS + O2
Article on the characterization of reaction pathways on the potential energy surfaces for H + SO2 and HS + O2.
Date:
December 7, 1999
Creator:
Goumri, Abdellatif; Rocha, John-David Ray; Laakso, Dianna; Smith, C. E. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Characterization of Room-Temperature Ionic Liquids by the Abraham Model with Cation-Specific and Anion-Specific Equation Coefficients
Article on the characterization of room-temperature ionic liquids by the Abraham model with cation-specific and anion-specific equation coefficients.
Date:
April 26, 2007
Creator:
Sprunger, Laura M.; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library