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The correlation-consistent composite approach: Implementation of the resolution-of-the-identity approximation

Description: Presentation for the 2009 University Scholars Day at the University of North Texas discussing research on the correlation-consistent composite approach (ccCA) and implementation of the resolution-of-the-identity approximation.
Date: April 2, 2009
Creator: Lai, Jeremy; Wilson, Angela K. & Prascher, Brian
Partner: UNT Honors College

Multireference Character for 4d Transition Metal-Containing Molecules

Description: This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
Date: October 14, 2015
Creator: Wang, Jiaqi; Manivasagam, Sivabalan & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

Using Paired Depth Interviews to Collect Qualitative Data

Description: This article defines and describes paired depth interviews, discusses conceptualizations of paired depth interviews using Roulston's framework, delineates the strengths and limitations of paired depth interviews, and provides examples of paired depth interviews utilized in helping professions.
Date: September 5, 2016
Creator: Wilson, Angela K.; Onwuegbuzie, Anthony J. & Manning, LaShondra P.
Partner: UNT College of Arts and Sciences

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

Description: This article uses the relativistic-pseudopotential correlation consistent approach (rp-ccCA) to determine the enthalpy of formation of 24 first row (3d) transition metal compounds.
Date: May 22, 2015
Creator: Manivasagam, Sindhu; Laury, Marie L. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

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: March 24, 2017
Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO₂ Binding Sites in Proteins

Description: This article describes the extraction of three-dimensional functional group patterns responsible for binding CO₂ from the few protein-CO₂ complexes that have been characterized by X-ray crystallography.
Date: October 5, 2009
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R.
Partner: UNT College of Arts and Sciences

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

Description: 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

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

Description: 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

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

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

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: June 17, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

Description: This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
Date: June 2, 2009
Creator: Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul
Partner: UNT College of Arts and Sciences

Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

Description: Article on an experimental and computational re-evaluation and the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
Date: June 2, 2009
Creator: Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul
Partner: UNT College of Arts and Sciences