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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: July 7, 2017

Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.

Partner: UNT College of Science

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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.

Partner: UNT College of Arts and Sciences

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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.

Partner: UNT College of Arts and Sciences

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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.

Partner: UNT College of Arts and Sciences

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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.

Partner: UNT College of Arts and Sciences

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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.

Partner: UNT College of Arts and Sciences

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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.

Partner: UNT College of Arts and Sciences

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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.

Partner: UNT College of Arts and Sciences

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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.

Partner: UNT College of Arts and Sciences

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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.

Partner: UNT College of Arts and Sciences

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

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

A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds

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

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

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

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

Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

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

Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets