UNT Research, Volume 16, 2006

UNT Research, Volume 16, 2006

Date: 2006
Creator: University of North Texas
Description: UNT Research magazine includes articles and notes about research at University of North Texas in various academic fields.
Contributing Partner: University Relations, Communications & Marketing department for UNT
Thermochemistry Investigations Via the Correlation Consistent Composite Approach

Thermochemistry Investigations Via the Correlation Consistent Composite Approach

Date: December 2012
Creator: Jorgensen, Kameron R.
Description: Since the development of the correlation consistent composite approach (ccCA) in 2006, ccCA has been shown to be applicable across the periodic table, producing, on average, energetic properties (e.g., ionization potentials, electron affinities, enthalpies of formation, bond dissociation energies) within 1 kcal/mol for main group compounds. This dissertation utilizes ccCA in the investigation of several chemical systems including nitrogen-containing compounds, sulfur-containing compounds, and carbon dioxide complexes. The prediction and calculation of energetic properties (e.g., enthalpies of formation and interaction energies) of the chemical systems investigated within this dissertation has led to suggestions of novel insensitive highly energetic nitrogen-containing compounds, defined reaction mechanisms for sulfur compounds allowing for increased accuracy compared to experimental enthalpies of formation, and a quantitative structure activity relationship for altering the affinity of CO2 with substituted amine compounds. Additionally, a study is presented on the convergence of correlation energy and optimal domain criteria for local Møller–Plesset theory (LMP2).
Contributing Partner: UNT Libraries
Linear Response of Hamiltonian Chaotic Systems as a Function of the Number of Degrees of Freedom

Linear Response of Hamiltonian Chaotic Systems as a Function of the Number of Degrees of Freedom

Date: August 12, 1996
Creator: Bianucci, Marco; Mannella, Riccardo & Grigolini, Paolo
Description: This article discusses the linear response of Hamiltonian chaotic systems as a function of the number of degrees of freedom.
Contributing Partner: UNT College of Arts and Sciences
Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)

Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)

Date: March 10, 2005
Creator: Hirsekorn, Kurt F.; Veige, Adam S.; Marshak, Michael P.; Koldobskaya, Yelena; Wolczanski, Peter T.; Cundari, Thomas R., 1964- et al.
Description: Article discussing the thermodynamic, kinetic, and mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) rearrangements (silox = tBu3SiO; M = Nb, Ta).
Contributing Partner: UNT College of Arts and Sciences
Thermodynamic Calculations Relating to Chloride Volatility Processing of Nuclear Fuels: [Part] 2. The Capacity of Chlorine for Transporting Plutonium Tetrachloride Vapor During Reaction of U3O8-PuO2 with Carbon Tetrachloride

Thermodynamic Calculations Relating to Chloride Volatility Processing of Nuclear Fuels: [Part] 2. The Capacity of Chlorine for Transporting Plutonium Tetrachloride Vapor During Reaction of U3O8-PuO2 with Carbon Tetrachloride

Date: October 1964
Creator: Gens, T. A.
Description: Report issued by the Oak Ridge National Laboratory discussing thermodynamic calculations of nuclear fuels. As stated in the introduction, "the equations developed in this report could be used to calculate the capacity of chlorine for transporting plutonium tetrachloride" (p. 2). This report includes tables, and illustrations.
Contributing Partner: UNT Libraries Government Documents Department
Electronic Distribution Functions and Thermodynamic Properties at High Temperatures

Electronic Distribution Functions and Thermodynamic Properties at High Temperatures

Date: May 1953
Creator: Brachman, Malcolm K. & Meyerott, Roland E.
Description: Report issued by the Argonne National Laboratory discussing the thermodynamics and electronic distribution of high temperatures. As stated in the introduction, "in the present paper, a model for computing is described which takes into account in detail the interactions between bound electrons and the average interaction of the bound electrons with the free ones" (p. 4). This report includes tables, and illustrations.
Contributing Partner: UNT Libraries Government Documents Department
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Date: October 3, 2007
Creator: DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
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.
Contributing Partner: UNT College of Arts and Sciences
Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies

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

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

Dynamic Approach to the Thermodynamics of Superdiffusion

Date: April 26, 1999
Creator: Buiatti, Marco, 1972-; Grigolini, Paolo & Montagnini, Anna
Description: This article discusses dynamic approach to the thermodynamics of superdiffusion.
Contributing Partner: UNT College of Arts and Sciences
Towards the thermodynamics of localization processes

Towards the thermodynamics of localization processes

Date: September 2000
Creator: Grigolini, Paolo; Pala, Marco G.; Palatella, Luigi & Roncaglia, Roberto
Description: In this article, the authors study the entropy time evolution of a quantum mechanical model, which is frequently used as a prototype for Anderson's localization.
Contributing Partner: UNT College of Arts and Sciences
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