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Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center

Description: Article discussing the use of [SbF₆]⁻ to isolate cationic copper and silver adducts with more than one ethylene on the metal center.
Date: unknown
Creator: Fianchini, Mauro; Campana, Charles; Chilukuri, Bhaskar; Cundari, Thomas R., 1964-; Petricek, Vaclav & Dias, H. V. Rasika
Partner: UNT College of Arts and Sciences
open access

Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Description: Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
Date: October 3, 2007
Creator: DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Partner: UNT College of Arts and Sciences
open access

Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution

Description: 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
Partner: UNT College of Arts and Sciences
open access

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Description: This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date: February 4, 2013
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Partner: UNT College of Arts and Sciences
open access

Quantitative Computational Thermochemistry of Transition Metal Species

Description: This article discusses quantitative computational thermochemistry of transition metal species. The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (±1 kcal mol⁻¹) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species.
Date: May 15, 2007
Creator: DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
Partner: UNT College of Arts and Sciences
open access

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

Description: 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
open access

Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies

Description: Article discussing mechanistic and thermodynamic studies and reversible beta-hydrogen elimination of three-coordinate iron(II) alkyl complexes.
Date: October 1, 2004
Creator: Vela, Javier; Vaddadi, Sridhar; Cundari, Thomas R., 1964-; Smith, Jeremy M.; Gregory, Elizabeth A.; Lachicotte, Rene J. et al.
Partner: UNT College of Arts and Sciences
open access

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Description: This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date: November 22, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences
open access

Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation

Description: Article discussing three-coordinate terminal imidoiron(III) complexes and the structure, spectroscopy, and the mechanism of formation.
Date: June 4, 2010
Creator: Cowley, Ryan E.; DeYonker, Nathan J.; Eckert, Nathan A.; Cundari, Thomas R., 1964-; DeBeer, Serena 1973-; Bill, E. (Eckhard), 1953- et al.
Partner: UNT College of Arts and Sciences
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