UNT Scholarly Works - Browse

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Primary view of 3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate
Rosenfeld, Devon C.; Wolczanski, Peter T.; Barakat, Khaldoon A.; Buda, Corneliu & Cundari, Thomas R., 1964-
May 18, 2005
Primary view of Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers
Nakhmanson, Serge M.; Buongiorno Nardelli, Marco & Bernholc, Jerry
2004
Primary view of Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)
Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
July 12, 2006
Primary view of 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
Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
October 19, 2009
Primary view of 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
Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
October 6, 2007
Primary view of Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography
Revelli, Anne-Laure; Sprunger, Laura M.; Gibbs, Jennifer; Acree, William E. (William Eugene); Baker, Gary A. & Mutelet, Fabrice
February 2, 2009
Primary view of Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis
Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene)
April 23, 2005
Primary view of Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses
Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene)
April 20, 2006
Primary view of Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules
DeYonker, Nathan J.; Mintz, Benjamin; Cundari, Thomas R., 1964- & Wilson, Angela K.
January 19, 2008
Primary view of Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph
Foley, Nicholas A.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
June 5, 2008
Primary view of Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions
Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R., 1964- & Stockland, Robert A., Jr.
January 21, 2009
Primary view of Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
Lee, Young-Su; Buongiorno Nardelli, Marco & Marzari, Nicola
August 12, 2005
Primary view of Bonding and Structure of Copper Nitrenes
Cundari, Thomas R., 1964- & Dinescu, Adriana
October 4, 2008
Primary view of 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)
Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
January 12, 2006
Primary view of Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model
Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Vaez-Gharamaleki, Zahra; Fekari, Zohreh & Acree, William E. (William Eugene)
May 2005
Primary view of Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
Zhang, Xue; Datta, Ayan; Hrovat, David A. & Borden, Weston T., 1943-
October 15, 2009
Primary view of Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation
Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
January 19, 2002
Primary view of Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study
Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
January 10, 2007
Primary view of Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation
Cundari, Thomas R., 1964-; Jimenez-Halla, J. Oscar C.; Morello, Glenn R. & Vaddadi, Sridhar
September 5, 2008
Primary view of Characterization of Room-Temperature Ionic Liquids by the Abraham Model with Cation-Specific and Anion-Specific Equation Coefficients
Sprunger, Laura M.; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
April 26, 2007
Primary view of Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model
Sprunger, Laura M.; Proctor, Amy; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
December 21, 2007
Primary view of Chemical Toxicity Correlations for Several Fish Species Based on the Abraham Solvation Parameter Model
Hoover, Kaci R.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
September 1, 2005
Primary view of 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
Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Pierpont, Aaron W. et al.
September 27, 2006
Primary view of Cluster Core-Level Binding-Energy Shifts: The Role of Lattice Strain
Richter, B.; Kuhlenbeck, H.; Freund, H.-J. & Bagus, Paul S.
July 2004