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296 Matching Results
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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; Ramírez, Magaly A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. et al.
Object Type:
Article
System:
The UNT Digital Library
Ligand-field effects for the 3p photoelectron spectra of Cr2O3
This article discusses ligand-field effects for the 3p photoelectron spectra of Cr2O3.
Date:
May 28, 2004
Creator:
Bagus, Paul S.; Ilton, Eugene S. & Rustad, James R.
Object Type:
Article
System:
The UNT Digital Library
Cluster Core-Level Binding-Energy Shifts: The Role of Lattice Strain
Article discussing research on cluster core-level binding-energy shifts and the role of lattice strain.
Date:
July 2004
Creator:
Richter, B.; Kuhlenbeck, H.; Freund, H. J. & Bagus, Paul S.
Object Type:
Article
System:
The UNT Digital Library
Effects of covalency on the p-shell photoemission of transition metals: MnO
This article discusses the effects of covalency on the p-shell photoemission of transition metals. The treatment of covalency has not been included previously in ab initio theoretical studies of the 2p-shell XPS of transition-metal complexes. In this work, covalent interactions between the metal and ligands are treated on an equal footing with spin-orbit splittings.
Date:
April 13, 2006
Creator:
Bagus, Paul S. & Ilton, Eugene S.
Object Type:
Article
System:
The UNT Digital Library
Many-body effects in the 4f x-ray photoelectron spectroscopy of the U5+ and U4+ free ions
This article discusses many-body effects in the 4f x-ray photoelectron spectroscopy of the U5+ and U4+ free ions.
Date:
May 31, 2005
Creator:
Ilton, Eugene S. & Bagus, Paul S.
Object Type:
Article
System:
The UNT Digital Library
Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity
This article discusses the rational design of macrometallocyclic trinuclear complexes with superior π-acidity and π-basicity.
Date:
2008
Creator:
Tekarli, Sammer M.; Cundari, Thomas R., 1964- & Omary, Mohammad A.
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
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
Synthesis and Characterization of Nickel and Nickel Hydroxide Nanopowders
Presentation for the 2006 University Scholars Day at the University of North Texas discussing the synthesis and characterization of nickel and nickel hydroxide nanopowders.
Date:
March 30, 2006
Creator:
Huang, Catherine & Golden, Teresa
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
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
Date:
March 8, 2000
Creator:
Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Object Type:
Article
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
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
Inter- and Intramolecular Experimental and Calculated Equilibrium Isotope Effects for (silox)₂(ᵗBu₃SiND)TiR + RH (silox = ᵗBu₃SiO): Inferred Kinetic Isotope Effects for RH/D Addition to Transient (silox)₂Ti=NSiᵗBu₃
This article discusses inter- and intramolecular experimental and calculated equilibrium isotope effects.
Date:
August 23, 2000
Creator:
Slaughter, LeGrande M.; Wolczanski, Peter T.; Klinckman, Thomas R. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Electronically Unsaturated Three-Coordinate Chloride and Methyl Complexes of Iron, Cobalt, and Nickel
This article discusses electronically unsaturated three-coordinate chloride and methyl complexes of iron, cobalt, and nickel.
Date:
November 8, 2002
Creator:
Holland, Patrick L.; Cundari, Thomas R., 1964-; Perez, Lanyn L.; Eckert, Nathan A. & Lachicotte, Rene J.
Object Type:
Article
System:
The UNT Digital Library
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation
This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Date:
January 19, 2002
Creator:
Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
Object Type:
Article
System:
The UNT Digital Library
A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites
This article discusses research that has demonstrated the utility of a rigorously calibrated, molecular mechanics/semiempirical quantum mechanical protocol for developing stereoelectronic (Tolman) maps for phosphine ligands.
Date:
March 15, 2003
Creator:
Cooney, Katharine D.; Cundari, Thomas R., 1964-; Hoffman, Norris W.; Pittard, Karl A.; Temple, M. Danielle & Zhao, Yong
Object Type:
Article
System:
The UNT Digital Library
Stepwise Reduction of Dinitrogen Bond Order by a Low-Coordinate Iron Complex
This article discusses stepwise reduction of dinitrogen bond order by a low-coordinate iron complex.
Date:
August 24, 2001
Creator:
Smith, Jeremy M.; Lachicotte, Rene J.; Pittard, Karl A.; Cundari, Thomas R., 1964-; Lukat-Rodgers, Gudrun; Rodgers, Kenton R. et al.
Object Type:
Article
System:
The UNT Digital Library
Deoxygenations of (silox)₃WNO and R₃PO by (silox)₃M (M = V, Ta) and (silox)₃NbL (silox = ᵗBu₃SiO): Consequences of Electronic Effects
Article discussing deoxygenations of (silox)3 WNO and R3PO by (silox)3M (M = V, Ta) and (silox)3NbL (silox = tBu3SiO) and consequences of electronic effects.
Date:
June 6, 2001
Creator:
Veige, Adam S.; Slaughter, LeGrande M.; Wolczanski, Peter T.; Matsunaga, Nikita; Decker, Stephen A. & 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
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