Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

Date: June 26, 2012
Creator: Figg, Travis M.; Holland, Patrick L. & Cundari, Thomas R., 1964-
Description: Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
Contributing Partner: UNT College of Arts and Sciences
Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

Date: May 6, 2005
Creator: Matos, M. Agostinha R.; Morais, Victor M. F.; Silva, Maria D. M. C. Ribeiro da; Marques, Marta C. F.; Sousa, Emanuel A.; Castiñeiras, Jorge P. et al.
Description: Article discussing thermochemical and theoretical studies of dimethylpyridine-2,6-dicarboxylate and pyridine-2,3-, pyridine-2,5- and pyridine-2,6-dicarboxylic acids.
Contributing Partner: UNT College of Arts and Sciences
First-Principles Theory of Correlated Transport through Nanojunctions

First-Principles Theory of Correlated Transport through Nanojunctions

Date: March 25, 2005
Creator: Ferretti, A.; Calzolari, Arrigo; Di Felice, R.; Manghi, F.; Caldas, Marilia J.; Buongiorno Nardelli, Marco et al.
Description: Article on the first-principles theory of correlated transport through nanojunctions.
Contributing Partner: UNT College of Arts and Sciences
Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance

Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance

Date: January 12, 2007
Creator: Stekolnikov, A. A.; Seino, Kaori; Bechstedt, Friedhelm; Calzolari, Arrigo & Buongiorno Nardelli, Marco
Description: Article on hexagon versus trimer formation in In nanowires on Si(111).
Contributing Partner: UNT College of Arts and Sciences
Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes

Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes

Date: May 18, 2010
Creator: Hwang, Jun Y.; Singh, Antariksh; Chaudhari, Mrunalkumar; Tiley, Jaimie S.; Zhu, Y. T. (Yuntian T.), 1963-; Du, Jincheng et al.
Description: Article discussing the templated growth of hexagonal nickel carbon nanocrystals on vertically aligned carbon nanotubes.
Contributing Partner: UNT College of Arts and Sciences
Systematic Approaches to Predictive Computational Chemistry using the Correlation Consistent Basis Sets

Systematic Approaches to Predictive Computational Chemistry using the Correlation Consistent Basis Sets

Date: May 2009
Creator: Prascher, Brian P.
Description: The development of the correlation consistent basis sets, cc-pVnZ (where n = D, T, Q, etc.) have allowed for the systematic elucidation of the intrinsic accuracy of ab initio quantum chemical methods. In density functional theory (DFT), where the cc-pVnZ basis sets are not necessarily optimal in their current form, the elucidation of the intrinsic accuracy of DFT methods cannot always be accomplished. This dissertation outlines investigations into the basis set requirements for DFT and how the intrinsic accuracy of DFT methods may be determined with a prescription involving recontraction of the cc-pVnZ basis sets for specific density functionals. Next, the development and benchmarks of a set of cc-pVnZ basis sets designed for the s-block atoms lithium, beryllium, sodium, and magnesium are presented. Computed atomic and molecular properties agree well with reliable experimental data, demonstrating the accuracy of these new s-block basis sets. In addition to the development of cc-pVnZ basis sets, the development of a new, efficient formulism of the correlation consistent Composite Approach (ccCA) using the resolution of the identity (RI) approximation is employed. The new formulism, denoted 'RI-ccCA,' has marked efficiency in terms of computational time and storage, compared with the ccCA formulism, without the introduction of ...
Contributing Partner: UNT Libraries
CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

Date: February 22, 2012
Creator: Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.
Contributing Partner: UNT College of Arts and Sciences
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: 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.
Description: Article discussing the performance of density functional theory for 3d transition metal-containing complexes and the utilization of the correlation consistent basis sets.
Contributing Partner: UNT College of Arts and Sciences
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

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

Date: October 19, 2009
Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
Description: Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Contributing Partner: UNT College of Arts and Sciences
A Two-Coordinate Nickel Imido Complex That Effects C-H Amination

A Two-Coordinate Nickel Imido Complex That Effects C-H Amination

Date: December 22, 2010
Creator: Laskowski, Carl A.; Miller, Alexander J.M.; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Description: This article discusses a two-coordinate nickel imido complex that effects C-H amination.
Contributing Partner: UNT College of Arts and Sciences
FIRST PREV 1 2 3 NEXT LAST