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The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods
Article discussing research on the correlation consistent composite approach (ccCA) and an alternative to the Gaussian-n methods.
Date:
March 17, 2006
Creator:
DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
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
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
The Role of the Glycine Triad in Human Glutathione Synthetase
Article discussing the role of the glycine triad in human glutathione synthetase.
Date:
October 1, 2010
Creator:
Dinescu, Adriana; Brown, Teresa R.; Barelier, Sarah; Cundari, Thomas R., 1964- & 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
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
This article discusses cooperative carbon capture capabilities in metal organic frameworks decorated with amino acid side chains.
Date:
June 5, 2013
Creator:
Drummond, Michael L.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Carbon Dioxide Migration Pathways in Proteins
Article discussing research on carbon dioxide migration pathways in proteins.
Date:
March 4, 2012
Creator:
Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
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 Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds
This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.
Date:
July 19, 2011
Creator:
Dugan, Thomas R.; Sun, Xianru; Rybak-Akimova, Elena V.; Olatunji-Ojo, Olayinka; Cundari, Thomas R., 1964- & Holland, Patrick L.
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
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
Date:
January 22, 2015
Creator:
Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter
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
Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center
Article discussing the use of [SbF₆]⁻ to isolate cationic copper and silver adducts with more than one ethylene on the metal center.
Date:
May 15, 2013
Creator:
Fianchini, Mauro; Campana, Charles; Chilukuri, Bhaskar; Cundari, Thomas R., 1964-; Petricek, Vaclav & Dias, H. V. Rasika
Object Type:
Article
System:
The UNT Digital Library
Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide
Article discussing a mechanistic study of oxy insertion into nickel carbon bonds with nitrous oxide.
Date:
July 5, 2012
Creator:
Figg, Travis M. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation
Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
Date:
June 26, 2012
Creator:
Figg, Travis M.; Holland, Patrick L. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity
Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
Date:
December 20, 2011
Creator:
Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Object Type:
Article
System:
The UNT Digital Library
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date:
December 21, 2012
Creator:
Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph
Article discussing aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.
Date:
June 5, 2008
Creator:
Foley, Nicholas A.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins
This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).
Date:
October 4, 2007
Creator:
Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library