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Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical (open access)

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
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 (open access)

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
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 (open access)

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

Article discussing unusual electronic features and reactivity of the dipyridylazaallyl ligand and characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N and [(TMS)2NFe] 2(smif)2.
Date: February 19, 2009
Creator: Frazier, Brenda A.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands (open access)

Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands

Article discussing the redox activation of alkene ligands in platinum complexes with non-innocent ligands.
Date: December 19, 2009
Creator: Boyer, Julie L.; Cundari, Thomas R., 1964-; DeYonker, Nathan J.; Rauchfuss, Thomas B. & Wilson, Scott R.
Object Type: Article
System: The UNT Digital Library
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions (open access)

Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions

Article discussing research on arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions.
Date: January 21, 2009
Creator: Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R., 1964- & Stockland, Robert A., Jr.
Object Type: Article
System: The UNT Digital Library
Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study (open access)

Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study

Article discussing a computational study of coinage metal-ethylene complexes supported by tris(pyrazolyl)borates.
Date: February 18, 2009
Creator: Kazi, Abul B.; Dias, H. V. Rasika; Tekarli, Sammer M.; Morello, Glenn R. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones (open access)

Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones

This article discusses six-, five-, and four-coordinate ruthenium(II) hydride complexes.
Date: February 20, 2009
Creator: Lee, John P.; Ke, Zhuofeng; Ramírez, Magaly A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. et al.
Object Type: Article
System: The UNT Digital Library

DNA Profiling -- Forensics' Secret Weapon: A Work in Progress

Poster presentation for the 2009 University Scholars Day at at the University of North Texas discussing research on DNA profiling and forensics.
Date: April 2, 2009
Creator: Tippen, Samantha & Golden, Teresa
Object Type: Poster
System: The UNT Digital Library

The Possible Existence of Molecules BrKrCCKrBr and FKrCCKrCCKrF

Presentation for the 2009 University Scholars Day at the University of North Texas discussing research on the possible existence of molecules BrKrCCKrBr and FKrCCKrCCKrF.
Date: April 2, 2009
Creator: Shi, Katheryn; Wilson, Angela K. & Wilson, Brent
Object Type: Presentation
System: The UNT Digital Library

The correlation-consistent composite approach: Implementation of the resolution-of-the-identity approximation

Presentation for the 2009 University Scholars Day at the University of North Texas discussing research on the correlation-consistent composite approach (ccCA) and implementation of the resolution-of-the-identity approximation.
Date: April 2, 2009
Creator: Lai, Jeremy; Wilson, Angela K. & Prascher, Brian
Object Type: Presentation
System: The UNT Digital Library
Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds (open access)

Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds

This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.
Date: August 19, 2009
Creator: Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Cobalt-Dinitrogen Complexes with Weakened N-N Bonds (open access)

Cobalt-Dinitrogen Complexes with Weakened N-N Bonds

Article discussing research on cobalt-dinitrogen complexes with weakened N-N bonds.
Date: June 19, 2009
Creator: Ding, Keying; Pierpont, Aaron W.; Brennessel, William W.; Lukat-Rodgers, Gudrun; Rodgers, Kenton R.; Cundari, Thomas R., 1964- et al.
Object Type: Article
System: The UNT Digital Library
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 (open access)

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

Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Date: October 19, 2009
Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation (open access)

Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
Date: June 2, 2009
Creator: Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets (open access)

Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

Article discussing the performance of density functional theory for 3d transition metal-containing complexes and the utilization of the correlation consistent basis sets.
Date: July 2, 2009
Creator: Tekarli, Sammer M.; Drummond, Michael L.; Williams, T. Gavin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Rediscovery of the Elements: Ruthenium (open access)

Rediscovery of the Elements: Ruthenium

Article describing the discovery of platinum in Russia and the history of ruthenium. Tourist information regarding sites pertinent to this history are included.
Date: Summer 2009
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
The Statue of Copernicus (open access)

The Statue of Copernicus

Front cover of the Summer 2009 issue of The Hexagon, featuring a statue of Copernicus sitting on a block, wearing a flowing robe, and holding a compass up to a heliocentric model. The next page contains a table of contents, a staff list, and an editorial regarding the twentieth anniversary of the events at Tiananmen Square.
Date: Summer 2009
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
Rediscovery of the Elements: Courtois and Iodine (open access)

Rediscovery of the Elements: Courtois and Iodine

Article describing the history of iodine, including its discovery by Bernard Courtois while during the production of saltpeter. Tourist information regarding pertinent locations is included.
Date: Winter 2009
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
Rediscovery of the Elements: The Platinum Metals (open access)

Rediscovery of the Elements: The Platinum Metals

Article describing the history of the platinum metals, from its discovery in the New World and subsequent experiments in Europe. Tourist information is provided regarding areas pertinent to the history of platinum.
Date: Spring 2009
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
Nikolaikirche and Apotheke zum Bären, Berlin, Germany (open access)

Nikolaikirche and Apotheke zum Bären, Berlin, Germany

Front cover of volume 100, issue 1 of The Hexagon, featuring the multistory brick and stone church, Nikolaikirche. The church's first several floors are comprised of older stone work while the upper stories use newer red brick. People and vehicles are on the street near the church, and a row of buildings can be seen in the background to the left. The magazine's logo is printed over the church's bluish roof spires. The inside cover contains a table of contents, staff credits, and an editorial.
Date: Spring 2009
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
Delivering Pretzels in Berlin (open access)

Delivering Pretzels in Berlin

Front cover of the Winter 2009 issue of The Hexagon, featuring a man in a Berlin shirt riding a bicycle laden with large pretzels. A small dog on a leash follows alongside of him. The inside cover has a table of contents, a list of staff, and an editorial.
Date: Winter 2009
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
Correlation and prediction of solute transfer to chloroalkanes from both water and the gas phase (open access)

Correlation and prediction of solute transfer to chloroalkanes from both water and the gas phase

Article discussing research on the correlation and prediction of solute transfer to chloroalkanes from both water and the gas phase.
Date: July 25, 2009
Creator: Sprunger, Laura M.; Achi, Sai S.; Acree, William E. (William Eugene); Abraham, M. H. (Michael H.); Hoekman, David & Leo, Albert J.
Object Type: Article
System: The UNT Digital Library
Development of Abraham model correlations for solvation characteristics of linear alcohols (open access)

Development of Abraham model correlations for solvation characteristics of linear alcohols

This article discusses the development of Abraham model correlations for solvation characteristics of linear alcohols.
Date: December 15, 2009
Creator: Sprunger, Laura M.; Achi, Sai S.; Pointer, Racheal; Blake-Taylor, Brooke H.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Solubility of 5-(2-Chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one, 7-Chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one, and 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine in the Mixtures of Poly(ethylene glycol) 600, Ethanol, and Water at a Temperature of 298.2 K (open access)

Solubility of 5-(2-Chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one, 7-Chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one, and 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine in the Mixtures of Poly(ethylene glycol) 600, Ethanol, and Water at a Temperature of 298.2 K

Article on the solubility of 5-(2-chlorophenyl)-7-nitro-1, 3-dihydro-1, 4-benzodiazepin-2-one, 7-chloro-1-methyl-5-phenyl-3H-1, 4-benzodiazepin-2-one, and 6-(2,3-dichlorophenyl)-1, 2, 4,-triazine-3, 5-diamine in the mixtures of poly(ethylene glycol) 600, ethanol, and water at temperature of 298.2 K.
Date: October 23, 2009
Creator: Soltanpour, Shahla; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type: Article
System: The UNT Digital Library