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
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
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
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