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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
 Decade: 2000-2009
3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate

3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate

Date: May 18, 2005
Creator: Rosenfeld, Devon C.; Wolczanski, Peter T.; Barakat, Khaldoon A.; Buda, Corneliu & Cundari, Thomas R., 1964-
Description: Article describing research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg).
Contributing Partner: UNT College of Arts and Sciences
Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

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
Description: Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.
Contributing Partner: UNT College of Arts and Sciences
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)

Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: 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.
Description: 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).
Contributing Partner: UNT College of Arts and Sciences
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

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

Date: October 19, 2009
Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
Description: Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Contributing Partner: UNT College of Arts and Sciences
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

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

Date: October 6, 2007
Creator: Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
Description: 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.
Contributing Partner: UNT College of Arts and Sciences
Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography

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
Description: Article on activity coefficients at infinite dilution of organic compounds in trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide using inverse gas chromatography.
Contributing Partner: UNT College of Arts and Sciences
Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis

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

Date: April 23, 2005
Creator: Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene)
Description: Article on air to blood distribution of volatile organic compounds and a linear free energy analysis.
Contributing Partner: UNT College of Arts and Sciences
Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses

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

Date: April 20, 2006
Creator: Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene)
Description: Article on air to muscle and blood/plasma to muscle distribution of volatile organic compounds and drugs and linear free energy analyses.
Contributing Partner: UNT College of Arts and Sciences
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

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.
Description: Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.
Contributing Partner: UNT College of Arts and Sciences
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph

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.
Description: Article discussing aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.
Contributing Partner: UNT College of Arts and Sciences
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions

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.
Description: Article discussing research on arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions.
Contributing Partner: UNT College of Arts and Sciences
Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

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

Date: August 12, 2005
Creator: Lee, Young-Su; Buongiorno Nardelli, Marco & Marzari, Nicola
Description: Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.
Contributing Partner: UNT College of Arts and Sciences
Bonding and Structure of Copper Nitrenes

Bonding and Structure of Copper Nitrenes

Date: October 4, 2008
Creator: Cundari, Thomas R., 1964- & Dinescu, Adriana
Description: Article discussing research on the bonding and structure of copper nitrenes.
Contributing Partner: UNT College of Arts and Sciences
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)

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)

Date: January 12, 2006
Creator: Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
Description: 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).
Contributing Partner: UNT College of Arts and Sciences
Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model

Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model

Date: May 2005
Creator: Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Vaez-Gharamaleki, Zahra; Fekari, Zohreh & Acree, William E. (William Eugene)
Description: Article discussing the calculation of the viscosity of binary liquids at various temperatures using Jouyban-Acree model.
Contributing Partner: UNT College of Arts and Sciences
Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical

Calculations Predict 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., 1943-
Description: Article on calculations predicting a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical.
Contributing Partner: UNT College of Arts and Sciences
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation

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

Date: January 19, 2002
Creator: Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
Description: This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Contributing Partner: UNT College of Arts and Sciences
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

Date: January 10, 2007
Creator: Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
Description: Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Contributing Partner: UNT College of Arts and Sciences
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation

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
Description: Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.
Contributing Partner: UNT College of Arts and Sciences
Characterization of Room-Temperature Ionic Liquids by the Abraham Model with Cation-Specific and Anion-Specific Equation Coefficients

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.)
Description: Article on the characterization of room-temperature ionic liquids by the Abraham model with cation-specific and anion-specific equation coefficients.
Contributing Partner: UNT College of Arts and Sciences
Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model

Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model

Date: December 21, 2007
Creator: Sprunger, Laura M.; Proctor, Amy; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on the characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Chemical Toxicity Correlations for Several Fish Species Based on the Abraham Solvation Parameter Model

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.)
Description: Article on chemical toxicity correlations for several fish species based on the Abraham solvation parameter model.
Contributing Partner: UNT College of Arts and Sciences
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

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

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.
Description: Article on chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands.
Contributing Partner: UNT College of Arts and Sciences
Cluster Core-Level Binding-Energy Shifts: The Role of Lattice Strain

Cluster Core-Level Binding-Energy Shifts: The Role of Lattice Strain

Date: July 2004
Creator: Richter, B.; Kuhlenbeck, H.; Freund, H.-J. & Bagus, Paul S.
Description: Article discussing research on cluster core-level binding-energy shifts and the role of lattice strain.
Contributing Partner: UNT College of Arts and Sciences
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