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
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
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
Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies (open access)

Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies

Article discussing combined experimental and computational studies on the nature of aromatic C-H activation by octahedral ruthenium(II) complexes of the type TpRu(L)(NCMe)R [Tp = hydridotris(pyrazolyl)borate; R = alkyl or aryl; L = CO or PMe3].
Date: November 27, 2007
Creator: DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins (open access)

Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins

This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).
Date: October 4, 2007
Creator: Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
Comment on "Systematic Investigation of the Sorption Properties of Polyurethane Foams for Organic Vapors" (open access)

Comment on "Systematic Investigation of the Sorption Properties of Polyurethane Foams for Organic Vapors"

This article gives a comment to a previous article entitled "Systematic investigation of the sorption properties of polyurethane foams for organic vapors."
Date: August 4, 2007
Creator: Sprunger, Laura M.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
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 (open access)

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
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach (open access)

Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
Date: October 3, 2007
Creator: DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model (open access)

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model

This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in chloroform and 1,2-dichloroethane based on the Abraham model.
Date: September 15, 2007
Creator: Mintz, Christina; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Dimethyl Sulfoxide and Propylene Carbonate Based on the Abraham Model (open access)

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Dimethyl Sulfoxide and Propylene Carbonate Based on the Abraham Model

This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in dimethyl sulfoxide and propylene carbonate based on the Abraham model.
Date: July 2007
Creator: Mintz, Christina; Acree, William E. (William Eugene); Burton, Katherine & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model (open access)

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

Article on the enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.
Date: December 15, 2007
Creator: Mintz, Christina; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1 (open access)

Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1

This article discusses strong tantalum-to-boron dative interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1.
Date: January 24, 2007
Creator: Bonanno, Jeffrey B.; Henry, Thomas P.; Wolczanski, Peter T.; Pierpont, Aaron W. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library

Experimental Thermochemical Study of 6-Chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines

Access: Use of this item is restricted to the UNT Community
Article discussing an experimental thermochemical study of 6-chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines.
Date: September 13, 2007
Creator: Gomes, José R. B.; Vieira, Mónica A. A.; Stovall, Dawn M.; Acree, William E. (William Eugene) & Silva, Maria D. M. C. Ribeiro da
Object Type: Article
System: The UNT Digital Library
An exploratory study of alkali sulfate aerosol formation during biomass combustion (open access)

An exploratory study of alkali sulfate aerosol formation during biomass combustion

Article on an exploratory study of alkali sulfate aerosol formation during biomass combustion.
Date: September 25, 2007
Creator: Hindiyarti, Lusi; Frandsen, Flemming; Livbjerg, Hans; Glarborg, Peter & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance (open access)

Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance

Article on hexagon versus trimer formation in In nanowires on Si(111).
Date: January 12, 2007
Creator: Stekolnikov, A. A.; Seino, Kaori; Bechstedt, Friedhelm; Calzolari, Arrigo & Buongiorno Nardelli, Marco
Object Type: Article
System: The UNT Digital Library
Kinetics and Thermochemistry of the Addition of Atomic Chlorine to Acetylene (open access)

Kinetics and Thermochemistry of the Addition of Atomic Chlorine to Acetylene

Article on the kinetics and thermochemistry of the addition of atomic chlorine to acetylene.
Date: January 1, 2007
Creator: Gao, Yide; Alecu, I. M.; Hsieh, P-C; McLeod, A.; McLeod, Chris; Jones, Maxwell et al.
Object Type: Article
System: The UNT Digital Library
Linear Free Energy Relationship Correlation of the Distribution of Solutes between Water and Sodium Dodecyl Sulfate (SDS) Micelles and between Gas and SDS Micelles (open access)

Linear Free Energy Relationship Correlation of the Distribution of Solutes between Water and Sodium Dodecyl Sulfate (SDS) Micelles and between Gas and SDS Micelles

This article discusses linear free energy relationship correlation of the distribution of solutes between water and sodium dodecyl sulfate (SDS) micelles and between gas and SDS micelles.
Date: July 27, 2007
Creator: Sprunger, Laura M.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Mechanisms of Radical Removal by SO2 (open access)

Mechanisms of Radical Removal by SO2

Article on mechanisms of radical removal by SO2.
Date: January 1, 2007
Creator: Rasmussen, Christian Lund; Glarborg, Peter & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Metal ion-molecule kinetics at combustion temperatures. The reaction of Ca+ with O2 (open access)

Metal ion-molecule kinetics at combustion temperatures. The reaction of Ca+ with O2

Article on metal ion-molecule kinetics at combustion temperatures and the reaction of Ca+ with O2.
Date: January 1, 2007
Creator: Cosic, Biljana; Ermoline, Alexandre; Fontijn, A. (Arthur) & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Method of Making Integrated Circuits Using Ruthenium and its Oxides as a Cu Diffusion Barrier (open access)

Method of Making Integrated Circuits Using Ruthenium and its Oxides as a Cu Diffusion Barrier

Patent relating to a method of making integrated circuits using ruthenium and its oxides as a Cu diffusion barrier.
Date: June 20, 2003
Creator: Chyan, Oliver M. R. & Ponnuswamy, Thomas
Object Type: Patent
System: The UNT Digital Library
Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory (open access)

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-
Object Type: Article
System: The UNT Digital Library
Phase Equilibria in High Energy Density PVDF-Based Polymers (open access)

Phase Equilibria in High Energy Density PVDF-Based Polymers

Article on phase equilibria in high energy density PVDF-based polymers.
Date: July 27, 2007
Creator: Ranjan, Vivek; Yu, Liping; Buongiorno Nardelli, Marco & Bernholc, Jerry
Object Type: Article
System: The UNT Digital Library
Prediction of drug solubility in ethanol-ethyl acetate mixtures at various temperatures using the Jouyban-Acree model (open access)

Prediction of drug solubility in ethanol-ethyl acetate mixtures at various temperatures using the Jouyban-Acree model

Article on the prediction of drug solubility in ethanol-ethyl acetate mixtures at various temperatures using the Jouyban-Acree model.
Date: December 26, 2007
Creator: Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library