4 Matching Results

Search Results

Advanced search parameters have been applied.
in creator/contributor: "Determan, John J."  
Results: 1 - 4
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.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Computational Studies of Bonding and Phosphorescent Properties of Group 12 Oligomers and Extended Excimers.

Description: Density functional (ca, BLYP, BPW91, B3LYP and B3PW91), MP2 and CCSD(T) methods in combination with LANL2DZ or cc-pVxZ-PP (where x=D(double), T(triple) Q(quadruple), and 5(quintuple)) basis sets have been employed in computing electronic transition energies of zinc and cadmium monomers. CCSD(T)/aug-cc-pV5Z-PP combination finds values that are 150 cm-1 from the experimental value for the zinc monomer and 240 cm-1 remove from the cadmium monomer excitation experimental value. These method/bas… more
Date: August 2008
Creator: Determan, John J.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Photophysics and Photochemistry of Copper(I) Phosphine and Collidine Complexes: An Experimental/Theoretical Investigation

Description: Copper(I) complexes have been studied through both experimental and computational means in the presented work. Overall, the work focuses on photophysical and photochemical properties of copper(I) complexes. Photophysical and photochemical properties are found to be dependent on the geometries of the copper(I) complexes. One of the geometric properties that are important for both photochemical and photophysical properties is coordination number. Coordination numbers have been observed to be … more
Date: August 2011
Creator: Determan, John J.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)

Description: Article presenting cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar that have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and re… more
Date: August 9, 2019
Creator: Mahler, Andrew; Determan, John J. & Wilson, Angela K.
Item Type: Refine your search to only Article
Partner: UNT College of Science
Back to Top of Screen