UNT Scholarly Works - 823 Matching Results

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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 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 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.
August 19, 2010
Primary view of Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T.
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.
2011
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.
February 12, 2010
Primary view of Current Applications of Computational Chemistry in JACS - Molecules, Mechanisms, and Materials
Borden, Weston T.
September 21, 2011
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.
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 With a Little Help from My Friends: Forty Years of Fruitful Chemical Collaborations
Borden, Weston T.
March 31, 2011
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.
September 24, 2010
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 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.
May 27, 2010
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 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 Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond
Feng, Yuee; Lail, Marty; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
September 27, 2005
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