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1,045 Matching Results
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1,045
Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
Article on calculations predicting a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical.
Date:
October 15, 2009
Creator:
Zhang, Xue; Datta, Ayan; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes
Article on through-bond interactions in the diradical intermediates formed in the rearrangements of bicyclo[n.m.0]alkatetraenes.
Date:
September 24, 2010
Creator:
Lovitt, Charity Flener; Dong, Hao; Hrovat, David A.; Gleiter, Rolf & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Current Applications of Computational Chemistry in JACS - Molecules, Mechanisms, and Materials
Article discussing molecules, mechanisms, and materials and current applications of computational chemistry in the Journal of the American Chemical Society (JACS).
Date:
September 21, 2011
Creator:
Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects
Article on experimental evidence for heavy-atom tunneling in the ring-opening of cyclopropylcarbinyl radical from intramolecular 12C/13C kinetic isotope effects.
Date:
August 19, 2010
Creator:
Gonzalez-James, Ollie M.; Zhang, Xue; Datta, Ayan; Hrovat, David A.; Singleton, Daniel A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions
This article discusses first-principles-based kinetic Monte Carlo simulation of Nitric Oxide reduction.
Date:
September 16, 2010
Creator:
Mei, Donghai; Du, Jincheng & Neurock, Matthew
Object Type:
Article
System:
The UNT Digital Library
Effects of Geminal Methyl Groups on the Tunnelling Rates in the Ring Opening of Cyclopropylcarbinyl Radical at Cryogenic Temperature
Article on the effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature.
Date:
2011
Creator:
Zhang, Xue; Hrovat, David A.; Datta, Ayan & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
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
Article on cyclooctatetraenes tetrakis-annelated with α-dithio- or α-diselenocarbonyl groups.
Date:
February 12, 2010
Creator:
Zhou, Xin; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
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
Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.
Date:
August 18, 2009
Creator:
Zhou, Xin; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Photoelectron Spectroscopic Study of the Oxyallyl Diradical
Article on a photoelectron spectroscopic study of the oxyallyl diradical.
Date:
February 16, 2011
Creator:
Ichino, Takatoshi; Villano, Stephanie M.; Gianola, Adam J.; Goebbert, Daniel J.; Velarde, Luis; Sanov, Andrei et al.
Object Type:
Article
System:
The UNT Digital Library
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Article on cooperative effects in the annelation of benzene by multiple etheno groups.
Date:
April 20, 2011
Creator:
Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
With a Little Help from My Friends: Forty Years of Fruitful Chemical Collaborations
Article discussing forty years of fruitful chemical collaborations and the author's perspective on collaborative research in eight different areas of organic and theoretical chemistry.
Date:
March 31, 2011
Creator:
Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures
Article on calculations predicting that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures.
Date:
May 27, 2010
Creator:
Zhang, Xue; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
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]
Article on experimental and computational studies of the isomerization reactions of bidentate phosphine ligands in triosmium clusters.
Date:
February 22, 2011
Creator:
Zhang, Xue; Kandala, Srikanth; Yang, Li; Watson, William H.; Wang, Xiaoping; Hrovat, David A. et al.
Object Type:
Article
System:
The UNT Digital Library