UNT Scholarly Works - 291 Matching Results

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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 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 Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr
Sydora, Orson L.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Buda, Corneliu & Cundari, Thomas R., 1964-
March 24, 2005
Primary view of Synthesis of the Five-Coordinate Ruthenium (II) Complexes [(PCP)Ru(CO)(L)][BAr'4] {PCP = 2,6-(CH2PtBu2)2 C6H3, BAr'4 = 3,5-(CF3)2C6H3, L= ɳ1-CICH2CI, ɳ 1-N2, or μ-Cl-Ru(PCP)(CO)}: Reactions with Phenyldiazomethane and Phenylacetylene
Zhang, Jubo; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent; Boyle, Paul D.; Petersen, Jeffrey L. et al.
October 6, 2005
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 Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods, Groups 11 and 12 Transition Metals
Buda, Corneliu; Kazi, Abul B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
April 29, 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 Function of Conserved Residues of Human Glutathione Synthetase: Implications for the ATP-grasp Enzymes
Dinescu, Adriana; Cundari, Thomas R., 1964-; Bhansali, Vikas S.; Luo, Jia-Li & Anderson, Mary E.
February 27, 2004
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 Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in Second vs Third Row Transition Metal Reactivity
Hirsekorn, Kurt F.; Hulley, Elliott B.; Wolczanski, Peter T. & Cundari, Thomas R., 1964-
January 8, 2008
Primary view of The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes
Yu, Ying; Sadique, Azwana R.; Smith, Jeremy M.; Dugan, Thomas R.; Cowley, Ryan E.; Brennessel, William W. et al.
April 30, 2008
Primary view of Low Coordinate, Monomeric Molybdenum and Tungsten(III) Complexes: Structure, Reactivity and Calculational Studies of (silox)3Mo and (silox)3ML (M = Mo, W; L = PMe3, CO; silox = tBu3SiO)
Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
September 6, 2008
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 Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2
Frazier, Brenda A.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
February 19, 2009
Primary view of Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent
Dinescu, Adriana; Whiteley, Clinton; Combs, Rachel R. & Cundari, Thomas R., 1964-
February 23, 2006
Primary view of A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes
Eckert, Nathan A.; Dinescu, Adriana; Cundari, Thomas R., 1964- & Holland, Patrick L.
October 5, 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 Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1
Bonanno, Jeffrey B.; Henry, Thomas P.; Wolczanski, Peter T.; Pierpont, Aaron W. & Cundari, Thomas R., 1964-
January 24, 2007
Primary view of Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)
Kuiper, David S.; Douthwalte, Richard E.; Mayoi, Ana-Rita; Wolczanski, Peter T.; Lobkovsky, Emil B.; Cundari, Thomas R., 1964- et al.
July 15, 2008
Primary view of Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)
Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
October 21, 2008
Primary view of Bonding and Structure of Copper Nitrenes
Cundari, Thomas R., 1964- & Dinescu, Adriana
October 4, 2008
Primary view of Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
Boyer, Julie L.; Cundari, Thomas R., 1964-; DeYonker, Nathan J.; Rauchfuss, Thomas B. & Wilson, Scott R.
December 19, 2009
Primary view of Metal Effect on the Supramolecular Structure, Photophysics, and Acid-Base Character of Trinuclear Pyrazolato Coinage Metal Complexes
Omary, Mohammad A.; Rawashdeh-Omary, Manal A.; Gonser, M. W. Alexander; Elbjeirami, Oussama; Grimes, Thomas V.; Cundari, Thomas R., 1964- et al.
September 10, 2005