Accuracy and Efficiency in Computational Chemistry: The Correlation Consistent Composite Approach Metadata

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Title

  • Main Title Accuracy and Efficiency in Computational Chemistry: The Correlation Consistent Composite Approach

Creator

  • Author: Wilson, Brent R.
    Creator Type: Personal

Contributor

  • Chair: Wilson, Angela K.
    Contributor Type: Personal
    Contributor Info: Major Professor
  • Committee Member: Cundari, Thomas R.
    Contributor Type: Personal
  • Committee Member: Janesko, Benjamin G.
    Contributor Type: Personal
  • Committee Member: Kelber, Jeffry A.
    Contributor Type: Personal
  • Committee Member: Schwartz, Martin
    Contributor Type: Personal

Publisher

  • Name: University of North Texas
    Place of Publication: Denton, Texas
    Additional Info: Web: www.unt.edu

Date

  • Creation: 2011-08

Language

  • English

Description

  • Content Description: One of the central concerns of computational chemistry is that of efficiency (i.e. the development of methodologies which will yield increased accuracy of prediction without requiring additional computational resources – RAM, disk space, computing time). Though the equations of quantum mechanics are known, the solutions to these equations often require a great deal of computing power. This dissertation primarily concerns the theme of improved computational efficiency (i.e. the achievement of greater accuracy with reduced computational cost). Improvements in the efficiency of computational chemistry are explored first in terms of the correlation consistent composite approach (ccCA). The ccCA methodology was modified and this enhanced ccCA methodology was tested against the diverse G3/05 set of 454 energetic properties. As computational efficiency improves, molecules of increasing size may be studied and this dissertation explored the issues (differential correlation and size extensivity effects) associated with obtaining chemically accurate (within 1 kcal mol-1) enthalpies of formation for hydrocarbon molecules of escalating size. Two applied projects are also described; these projects concerned the theoretical prediction of a novel rare gas compound, FKrOH, and the mechanism of human glutathione synthetase’s (hGS) negative cooperativity. The final work examined the prospect for the parameterization of the modified embedded atom method (MEAM) potential using first principles calculations of dimer and trimer energies of nickel and carbon systems. This method of parameterization holds promise for increasing the accuracy of simulations for bulk properties within the field of materials science.

Subject

  • Keyword: quantum chemistry
  • Keyword: hydrocarbons
  • Keyword: composite methods

Collection

  • Name: UNT Theses and Dissertations
    Code: UNTETD

Institution

  • Name: UNT Libraries
    Code: UNT

Rights

  • Rights Access: public
  • Rights Holder: Wilson, Brent R.
  • Rights License: copyright
  • Rights Statement: Copyright is held by the author, unless otherwise noted. All rights reserved.

Resource Type

  • Thesis or Dissertation

Format

  • Text

Identifier

  • Archival Resource Key: ark:/67531/metadc84300

Degree

  • Degree Grantor: University of North Texas
  • Academic Department: Department of Chemistry
  • Degree Discipline: Physical Chemistry
  • Degree Level: Doctoral
  • Degree Name: Doctor of Philosophy
  • Degree Publication Type: disse
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