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Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict COâ‚‚ Binding Sites in Proteins
This article describes the extraction of three-dimensional functional group patterns responsible for binding COâ‚‚ from the few protein-COâ‚‚ 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
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
Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
Article on an experimental and computational re-evaluation and 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
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
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
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study
Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Date:
January 10, 2007
Creator:
Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
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
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
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
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
This article discusses six-, five-, and four-coordinate ruthenium(II) hydride complexes.
Date:
February 20, 2009
Creator:
Lee, John P.; Ke, Zhuofeng; RamÃrez, Magaly A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. et al.
Object Type:
Article
System:
The UNT Digital Library