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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)

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.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences

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
Item Type: Refine your search to only Presentation
Partner: UNT Honors College
open access

The Multi-reference Correlation Consistent Composite Approach: A New Vista In Quantitative Prediction Of Thermochemical And Spectroscopic Properties

Description: The multi-reference correlation consistent composite approach (MR-ccCA) was designed to reproduce the accuracy of more computationally intensive ab initio quantum mechanical methods like MR-ACPF-DK/aug-cc-pCV?Z-DK, albeit at a significantly reduced cost. In this dissertation, the development and applications of the MR-ccCA method and a variant of its single reference equivalent (the relativistic pseudopotential ccCA method) are reported. MR-ccCA is shown to predict the energetic properties of r… more
Date: December 2011
Creator: Oyedepo, Gbenga A.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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-
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Quantum Perspectives on Physical and Inorganic Chemistry

Description: Applications of computational quantum chemistry are presented, including an analysis of the photophysics of cyclic trinuclear coinage metal pyrazolates, an investigation into a potential catalytic cycle utilizing transition metal scorpionates to activate arene C-H bonds, and a presentation of the benchmarking of a new composite model chemistry (the correlation consistent composite approach, ccCA) for the prediction of classical barrier heights. Modeling the pyrazolate photophysics indicates a … more
Date: December 2007
Creator: Grimes-Marchan, Thomas V.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Reducing the Computational Cost of Ab Initio Methods

Description: In recent years, advances in computer technology combined with new ab initio computational methods have allowed for dramatic improvement in the prediction of energetic properties. Unfortunately, even with these advances, the extensive computational cost, in terms of computer time, memory, and disk space of the sophisticated methods required to achieve chemical accuracy - defined as 1 kcal/mol from reliable experimental data effectively - limits the size of molecules [i.e. less than 10-15 non-h… more
Date: August 2008
Creator: Mintz, Benjamin
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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