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296 Matching Results
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Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies
Article discussing combined experimental and computational studies on the nature of aromatic C-H activation by octahedral ruthenium(II) complexes of the type TpRu(L)(NCMe)R [Tp = hydridotris(pyrazolyl)borate; R = alkyl or aryl; L = CO or PMe3].
Date:
November 27, 2007
Creator:
DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
The correlation-consistent composite approach: Application to the G3/99 test set
Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.
Date:
September 13, 2006
Creator:
DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach
Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
Date:
October 3, 2007
Creator:
DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules
Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.
Date:
January 19, 2008
Creator:
DeYonker, Nathan J.; Mintz, Benjamin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Quantitative Computational Thermochemistry of Transition Metal Species
This article discusses quantitative computational thermochemistry of transition metal species. The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (±1 kcal mol⁻¹) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species.
Date:
May 15, 2007
Creator:
DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Solubility of Pyrene in Ternary Alcohol + Cyclohexane + Heptane Solvent Mixtures at 299.15 K
Article on the solubility of pyrene in ternary alcohol + cyclohexane + heptane solvent mixtures at 299.15 K.
Date:
August 11, 2001
Creator:
Debase, Ebun M. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Solubility of Pyrene in Ternary Propanol + Butanol + 2,2,4-Trimethylpentane Solvent Mixtures at 299.15 K
Article on the solubility of pyrene in ternary propanol + butanol + 2,2,4-trimethylpentane solvent mixtures at 299.15 K.
Date:
August 31, 2001
Creator:
Debase, Ebun M. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Solubility of Pyrene in Ternary Propanol + Butanol + Cyclohexane Solvent Mixtures at 299.15 K
Solubility of pyrene in ternary propanol + butanol + cyclohexane solvent mixtures at 299.15 K.
Date:
July 12, 2001
Creator:
Debase, Ebun M. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Function of Conserved Residues of Human Glutathione Synthetase: Implications for the ATP-Grasp Enzymes
Article examining the mechanism of Glutathione synthetase, an enzyme that belongs to the glutathione synthetase ATP-binding domain-like superfamily. A variety of structural alignment methods were applied and four highly conserved residues of human glutathione synthetase (Glu-144, Asn-146, Lys-305, and Lys-364) were identified in the binding site. The function of these was studied by experimental and computational site-directed mutagenesis.
Date:
May 21, 2004
Creator:
Dinescu, Adriana; Cundari, Thomas R., 1964-; Bhansali, Vikas S.; Luo, Jia-Li & Anderson, Mary E.
Object Type:
Article
System:
The UNT Digital Library
Function of Conserved Residues of Human Glutathione Synthetase: Implications for the ATP-grasp Enzymes
This article discusses human glutathione synthetase, an enzyme that belongs to the glutathione synthetase ATP-binding domain-like superfamily.
Date:
February 27, 2004
Creator:
Dinescu, Adriana; Cundari, Thomas R., 1964-; Bhansali, Vikas S.; Luo, Jia-Li & Anderson, Mary E.
Object Type:
Article
System:
The UNT Digital Library
Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent
This article discusses oxygen atom transfer energetics.
Date:
February 23, 2006
Creator:
Dinescu, Adriana; Whiteley, Clinton; Combs, Rachel R. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
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
Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO₂ Binding Sites in Proteins
This article describes the extraction of three-dimensional functional group patterns responsible for binding CO₂ from the few protein-CO₂ complexes that have been characterized by X-ray crystallography.
Date:
December 4, 2009
Creator:
Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes
This article discusses a T-shaped three-coordinate nickel(l) carbonyl complex and the geometric preferences of three-coordinate d9 complexes.
Date:
October 5, 2005
Creator:
Eckert, Nathan A.; Dinescu, Adriana; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type:
Article
System:
The UNT Digital Library
Edmonds et al. Reply
This article is a response to an article by M. Adell et al. [Phy. Rev. Lett. 94, 139701 (2005)] about semiconductor-based spintronics research.
Date:
April 8, 2005
Creator:
Edmonds, Kevin; Boguslawski, Piotr; Wang, K. Y.; Campion, Richard Paul; Novikov, Sergei; Farley, N. R. S. et al.
Object Type:
Article
System:
The UNT Digital Library
Mn Interstitial Diffusion in (Ga, Mn)As
This article describes a combined theoretical and experimental study of the ferromagnetic semiconductor (Ga, Mn)As which explains the remarkably lard changes observed on low-temperature annealing.
Date:
January 23, 2004
Creator:
Edmonds, Kevin; Boguslawski, Piotr; Wang, K. Y.; Campion, Richard Paul; Novikov, Sergei; Farley, N. R. S. et al.
Object Type:
Article
System:
The UNT Digital Library
Rate Constants and Hydrogen Isotope Substitution Effects in the CH₃ + HCl and CH₃ + Cl₂
Article on rate constants and hydrogen isotope substitution effects in the CH₃ + HCl and CH₃ + Cl₂ reactions.
Date:
July 23, 2008
Creator:
Eskola, Arkke J.; Timonen, Raimo S.; Marshall, Paul; Chesnokov, Evgeni N. & Krasnoperov, Lev N.
Object Type:
Article
System:
The UNT Digital Library
Solubility of Phenanthrene in Binary Mixtures of C1 - C4 Alcohols + 2-Propanol and Ethanol + Methanol at 298.2 K
Article discussing the solubility of phenanthrene in binary mixtures of C1 - C4 alcohols + 2-propanol and ethanol + methanol at 298.2 K.
Date:
March 24, 2009
Creator:
Fakhree, Mohammad Amin Abolghassemi; Shayanfar, Ali; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type:
Article
System:
The UNT Digital Library
Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds
This article discusses octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate.
Date:
September 15, 2006
Creator:
Feng, Yuee; Gunnoe, T. Brent; Grimes, Thomas V. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond
Article discussing evidence for the net addition of Arene C-H bonds across a Ru(II)-Hydroxide bond.
Date:
September 27, 2005
Creator:
Feng, Yuee; Lail, Marty; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Hydrogen-Deuerium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes
This article discusses evidence for metal-mediated processes.
Date:
May 24, 2006
Creator:
Feng, Yuee; Lail, Marty; Foley, Nicholas A.; Gunnoe, T. Brent; Barakat, Khaldoon A.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
First-Principles Theory of Correlated Transport through Nanojunctions
Article on the first-principles theory of correlated transport through nanojunctions.
Date:
March 25, 2005
Creator:
Ferretti, A.; Calzolari, Arrigo; Di Felice, R.; Manghi, F.; Caldas, Marilia J.; Buongiorno Nardelli, Marco et al.
Object Type:
Article
System:
The UNT Digital Library
Erratum: First-Principles Theory of Correlated Transport through Nanojunctions [Phys. Rev. Lett. 94, 116802 (2005)]
This article provides the correction of an equation that was misprinted in Physical Review Letters 94, 116802 (2005).
Date:
May 6, 2005
Creator:
Ferretti, A.; Calzolari, Arrigo; Di Felice, Rosa; Manghi, Franca; Caldas, Marilia J.; Buongiorno Nardelli, Marco et al.
Object Type:
Article
System:
The UNT Digital Library
Solubility of Pyrene in Ternary Propanol + Butanol + Heptane Solvent Mixtures at 299.15 K
Article on the solubility of pyrene in ternary propanol + butanol + heptane solvent mixtures at 299.15 K.
Date:
November 8, 2002
Creator:
Fishback, Stephanie; Duenas, Sarah; Kuehn, Nancy; Pacheco, Jessica & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library