UNT Scholarly Works - Browse

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Primary view of Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T., 1943-
April 20, 2011
Primary view of Effects of Geminal Methyl Groups on the Tunnelling Rates in the Ring Opening of Cyclopropylcarbinyl Radical at Cryogenic Temperature
Zhang, Xue; Hrovat, David A.; Datta, Ayan & Borden, Weston T., 1943-
2011
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 First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions
Mei, Donghai; Du, Jincheng & Neurock, Matthew
2010
Primary view of Photoelectron Spectroscopic Study of the Oxyallyl Diradical
Ichino, Takatoshi; Villano, Stephanie M.; Gianola, Adam J.; Goebbert, Daniel J.; Velarde, Luis; Sanov, Andrei et al.
February 16, 2011
Primary view of Experimental and Computational Studies of the Isomerization Reactions of Bidentate Phosphine Ligands in Triosmium Clusters: Kinetics of the Rearrangements from Bridged to Chelated Isomers and X-ray Structures of the Clusters Os3 (CO)10 (dppbz), 1,1-Os3 (CO)10 (dppbzF4), HOs3 (CO)9 [μ -1,2-PhP (C6H4-ɳ1) C6H4PPh2], and HOs3 (CO)9- [μ-1,2-PhP (C6H4-ɳ 1) C6F4PPh2]
Zhang, Xue; Kandala, Srikanth; Yang, Li; Watson, William H.; Wang, Xiaoping; Hrovat, David A. et al.
February 22, 2011
Primary view of With a Little Help from My Friends: Forty Years of Fruitful Chemical Collaborations
Borden, Weston T., 1943-
March 31, 2011
Primary view of Current Applications of Computational Chemistry in JACS - Molecules, Mechanisms, and Materials
Borden, Weston T., 1943-
September 21, 2011
Primary view of Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures
Zhang, Xue; Hrovat, David A. & Borden, Weston T., 1943-
May 27, 2010
Primary view of Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects
Gonzalez-James, Ollie M.; Zhang, Xue; Datta, Ayan; Hrovat, David A.; Singleton, Daniel A. & Borden, Weston T., 1943-
August 19, 2010
Primary view of Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes
Lovitt, Charity Flener; Dong, Hao; Hrovat, David A.; Gleiter, Rolf & Borden, Weston T., 1943-
September 24, 2010
Primary view of Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms
Zhou, Xin; Hrovat, David A. & Borden, Weston T., 1943-
February 12, 2010
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., 1943-
2010
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 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 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 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 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 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 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 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 Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)
Hirsekorn, Kurt F.; Veige, Adam S.; Marshak, Michael P.; Koldobskaya, Yelena; Wolczanski, Peter T.; Cundari, Thomas R., 1964- et al.
March 10, 2005
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 Studies of Low-Coordinate Iron Dinitrogen Complexes
Smith, Jeremy M.; Sadique, Azwana R.; Cundari, Thomas R., 1964-; Rodgers, Kenton R.; Lukat-Rodgers, Gudrun; Lachicotte, Rene J. et al.
December 31, 2005