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
Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers (open access)

Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.
Date: 2004
Creator: Nakhmanson, Serge M.; Buongiorno Nardelli, Marco & Bernholc, Jerry
Object Type: Article
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) (open access)

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.
Object Type: Article
System: The UNT Digital Library
Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches (open access)

Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Date: October 19, 2009
Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
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
Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography (open access)

Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography

Article on activity coefficients at infinite dilution of organic compounds in trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide using inverse gas chromatography.
Date: February 2, 2009
Creator: Revelli, Anne-Laure; Sprunger, Laura M.; Gibbs, Jennifer; Acree, William E. (William Eugene); Baker, Gary A. & Mutelet, Fabrice
Object Type: Article
System: The UNT Digital Library
Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis (open access)

Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis

Article on air to blood distribution of volatile organic compounds and a linear free energy analysis.
Date: April 23, 2005
Creator: Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses (open access)

Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses

Article on air to muscle and blood/plasma to muscle distribution of volatile organic compounds and drugs and linear free energy analyses.
Date: April 20, 2006
Creator: Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules (open access)

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.
Date: January 19, 2008
Creator: DeYonker, Nathan J.; Mintz, Benjamin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph (open access)

Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph

Article discussing aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.
Date: June 5, 2008
Creator: Foley, Nicholas A.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions (open access)

Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions

Article discussing research on arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions.
Date: January 21, 2009
Creator: Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R., 1964- & Stockland, Robert A., Jr.
Object Type: Article
System: The UNT Digital Library
Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes (open access)

Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.
Date: August 12, 2005
Creator: Lee, Young-Su; Buongiorno Nardelli, Marco & Marzari, Nicola
Object Type: Article
System: The UNT Digital Library
Bonding and Structure of Copper Nitrenes (open access)

Bonding and Structure of Copper Nitrenes

Article discussing research on the bonding and structure of copper nitrenes.
Date: October 4, 2008
Creator: Cundari, Thomas R., 1964- & Dinescu, Adriana
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) (open access)

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
Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model (open access)

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 (open access)

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 (open access)

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
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation (open access)

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
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study (open access)

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 (open access)

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
Characterization of Room-Temperature Ionic Liquids by the Abraham Model with Cation-Specific and Anion-Specific Equation Coefficients (open access)

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 (open access)

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
Chemical Toxicity Correlations for Several Fish Species Based on the Abraham Solvation Parameter Model (open access)

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 (open access)

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