Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO) (open access)

Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)

Article discussing molybdenum and tungsten structural differences being dependent on ndz2/(n + 1)s mixing and a comparison of (silox)3MX/R (M = Mo, W; silox - tBu3SiO).
Date: July 15, 2008
Creator: Kuiper, David S.; Douthwalte, Richard E.; Mayoi, Ana-Rita; Wolczanski, Peter T.; Lobkovsky, Emil B.; Cundari, Thomas R., 1964- et al.
System: The UNT Digital Library
Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes (open access)

Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes

This article discusses single-electron oxidation of monomeric copper(I) alkyl complexes.
Date: July 21, 2006
Creator: Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
System: The UNT Digital Library
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA) (open access)

Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)

Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).
Date: July 12, 2006
Creator: Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
System: The UNT Digital Library
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects (open access)

Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects

This article discusses disproportionation of gold(II) as an atomic ion as well as with chloride and neutral ligands.
Date: July 13, 2006
Creator: Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Rabaâ, Hassan & Omary, Mohammad A.
System: The UNT Digital Library
Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds (open access)

Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

Article discussing flavin-catalyzed insertion of oxygen into rhenium-methyl bonds.
Date: July 24, 2010
Creator: Pouy, Mark J.; Milczek, Erika M.; Figg, Travis M.; Otten, Brooke M.; Prince, Bruce M.; Gunnoe, T. Brent et al.
System: The UNT Digital Library
A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds (open access)

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.
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.
System: The UNT Digital Library
Synthetic Approaches to (smif)₂Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation (open access)

Synthetic Approaches to (smif)₂Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation

Article discussing synthetic approaches to (smif)₂Ti(smif=1,3-di-(2-pyridyl)-2-azallyl) revealing redox non-innocence and C-C bond-formation.
Date: July 25, 2012
Creator: Frazier, Brenda A.; Wolczanski, Peter T.; Keresztes, Ivan; DeBeer, Serena 1973-; Lobkovsky, Emil B.; Pierpont, Aaron W. et al.
System: The UNT Digital Library
Valine 44 and Valine 45 of Human Glutiathione Sythetase are Key for Subunit Stability and Negative Cooperativity (open access)

Valine 44 and Valine 45 of Human Glutiathione Sythetase are Key for Subunit Stability and Negative Cooperativity

Article discussing Valine 44 and Valine 45 of human glutathione synthetase as the key for subunit stability and negative cooperativity.
Date: July 8, 2011
Creator: Slavens, Kerri D.; Brown, Teresa R.; Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Anderson, Mary E.
System: The UNT Digital Library
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study (open access)

Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date: March 24, 2017
Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
System: The UNT Digital Library