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1,045 Matching Results
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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
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
Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model
Article on the characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model.
Date:
October 25, 2007
Creator:
Sprunger, Laura M.; Proctor, Amy; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Charge stabilization via electron exchange: excited charge separation in symmetric, central triphenylamine derived, dimethylaminophenyl–tetracyanobutadiene donor–acceptor conjugates
This article hypothesizes and demonstrates a new mechanism to stabilize the charge separated states via the process of electron exchange among the different acceptor entities in multimodular donor–acceptor conjugates. This work constitutes the first example of stabilizing charge-separated states via the process of electron exchange.
Date:
November 13, 2020
Creator:
Yadav, Indresh S.; Alsaleh, Ajyal Z.; Misra, Rajneesh & D'Souza, Francis
Object Type:
Article
System:
The UNT Digital Library
Charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC
Article discussing research on charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC.
Date:
June 5, 2012
Creator:
Sidorov, Anton N.; Gaskill, D. Kurt.; Buongiorno Nardelli, Marco; Tedesco, Joseph L.; Myers-Ward, Rachel L.; Eddy, Charles R. et al.
Object Type:
Article
System:
The UNT Digital Library
Chemical and Genetic Studies on the Formation of Pyrrolones During the Biosynthesis of Cytochalasans
This article investigates the role of the highly conserved α,β-hydrolase enzymes PyiE and ORFZ during the biosynthesis of pyrichalasin H and the ACE1 metabolite, respectively, using gene knockout and complementation techniques. Taken together the results suggest that the α,β-hydrolase enzymes are essential for first ring cyclisation, but the precise nature of the intermediates remains to be determined.
Date:
November 4, 2020
Creator:
Zhang, Haili; Hantke, Verena; Bruhnke, Pia; Skellam, Elizabeth & Cox, Russell J.
Object Type:
Article
System:
The UNT Digital Library
The chemical coupling between moist CO oxidation and gas-phase potassium sulfation
Article discusses how the chemical coupling between moist CO oxidation and transformation of gaseous potassium salts (KCl or KOH) in the presence and absence of SO2 was investigated experimentally and through chemical kinetic modeling. Analysis of the calculations indicates that sulfation pathways in the model involving KOSO3 contribute to the overprediction, but both the thermodynamic properties and rate constants in the model involve significant uncertainties and more work is required to resolve the discrepancy.
Date:
December 15, 2022
Creator:
Chanpirak, Arphaphon; Hashemi, Hamid; Frandsen, Flemming; Wu, Hao; Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Chemical Toxicity Correlations for Several Fish Species Based on the Abraham Solvation Parameter Model
Article on chemical toxicity correlations for several fish species based on the Abraham solvation parameter model.
Date:
September 1, 2005
Creator:
Hoover, Kaci R.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
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.
Object Type:
Article
System:
The UNT Digital Library
Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) chloride toluene monosolvate
In the title compound, [PtCl(C₂₇H₃₅N₃)]Cl·C₇H₈, the Ptᴵᴵ atom is coordinated in a pseudo-square-planar fashion by the N atoms of a 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine ligand and a Cl atom.
Date:
November 22, 2010
Creator:
Batrice, Rami J.; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) tetrafluorido-borate
In the title compound, [PtCl(C₂₇H₃₅N₃)]Cl·C₇H₈, the Ptᴵᴵ atom is coordinated in a pseudo-square-planar coordination, which is typical of Pt-terpyridine complexes.
Date:
November 22, 2010
Creator:
Batrice, Rami J.; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Chloring e6 Sensitized Photovoltaic Cells: Effect of Co-Adsorbents on Cell Performance, Charge Transfer Resistance, and Charge Recombination Dynamics
This article investigates the effect of dye-aggregation-preventing co-adsorbents, cholic acid and deoxycholic acid, on the performance of dye-sensitized solar cells constructed using a metal-free sensitizer, chlorin e6 adsorbed onto TiO₂ surface.
Date:
June 17, 2015
Creator:
Lightbourne, Sherard K.S.; Gobeze, Habtom B.; Subbaiyan, Navaneetha K. & D'Souza, Francis
Object Type:
Article
System:
The UNT Digital Library
Climate Metrics for C1–C4 Hydrofluorocarbons (HFCs)
This article looks at hydrofluorocarbons (HFCs) which are potent greenhouse gases that are potential substitutes for ozone depleting substances. The Kigali amendment lists 17 HFCs that are currently in commercial use to be regulated under the Montreal Protocol. Future commercial applications may explore the use of other HFCs, most of which currently lack an evaluation of their climate metrics. In this work, atmospheric lifetimes, radiative efficiencies (REs), global warming potentials (GWPs), and global temperature change potentials (GTPs) for all saturated HFCs with fewer than 5 carbon atoms are estimated to help guide future usage and policy decisions.
Date:
May 11, 2020
Creator:
Burkholder, James B. (James Bart), 1954-; Marshall, Paul; Bera, Partha P.; Francisco, Joseph S. & Lee, Timothy J.
Object Type:
Article
System:
The UNT Digital Library