UNT Scholarly Works - 59 Matching Results

Search Results

Results: 1 - 24 next
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 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 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 Bonding and Structure of Copper Nitrenes
Cundari, Thomas R., 1964- & Dinescu, Adriana
October 4, 2008
Primary view of 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
Zhou, Xin; Hrovat, David A. & Borden, Weston T.
August 18, 2009
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.
October 15, 2009
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 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 Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
Ding, Keying; Pierpont, Aaron W.; Brennessel, William W.; Lukat-Rodgers, Gudrun; Rodgers, Kenton R.; Cundari, Thomas R., 1964- et al.
June 19, 2009
Primary view of Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study
Kazi, Abul B.; Dias, H. V. Rasika; Tekarli, Sammer M.; Morello, Glenn R. & Cundari, Thomas R., 1964-
February 18, 2009
Primary view of 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
DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
November 27, 2007
Primary view of 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
Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
October 4, 2007
Primary view of 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
Foley, Nicholas A.; Lail, Marty; Lee, John P.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
May 9, 2007
Primary view of Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach
DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
October 3, 2007
Primary view of Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂
Marshall, Paul
April 26, 2008
Primary view of Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
March 8, 2000
Primary view of Conversions of Ruthenium (III) Alkyl Complexes to Ruthenium (II) through Ru-Calkyl Bond Homolysis
Lail, Marty; Gunnoe, T. Brent; Barakat, Khaldoon A. & Cundari, Thomas R., 1964-
February 12, 2005
Primary view of The correlation-consistent composite approach: Application to the G3/99 test set
DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al.
September 13, 2006
Primary view of The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods
DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
March 17, 2006
Primary view of Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Rabaâ, Hassan & Omary, Mohammad A.
July 13, 2006
Back to Top of Screen