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open access

Kinetics of Sulfur: Experimental Study of the Reaction of Atomic Sulfur with Acetylene and Theoretical Study of the Cn + So Potential Energy Surface

Description: The kinetics of the reaction of atomic sulfur with acetylene (S (3P) + C2H2) were investigated experimentally via the flash photolysis resonance fluorescence method, and the theoretical potential energy surface for the reaction CN + SO was modeled via the density functional and configuration interaction computational methods. Sulfur is of interest in modern chemistry due to its relevance in combustion and atmospheric chemistry, in the Claus process, in soot and diamond-film formation and in as… more
Date: May 2013
Creator: Ayling, Sean A.
Partner: UNT Libraries
open access

Accurate and Reliable Prediction of Energetic and Spectroscopic Properties Via Electronic Structure Methods

Description: Computational chemistry has led to the greater understanding of the molecular world, from the interaction of molecules, to the composition of molecular species and materials. Of the families of computational chemistry approaches available, the main families of electronic structure methods that are capable of accurate and/or reliable predictions of energetic, structural, and spectroscopic properties are ab initio methods and density functional theory (DFT). The focus of this dissertation is to … more
Date: August 2013
Creator: Laury, Marie L.
Partner: UNT Libraries
open access

Transition Metal Mediated C-o Bond Cleavage: From Co2 Activation to Lignin Degradation

Description: CO2 activation and conversion mediated by transition metal (TM) catalysts were investigated. Homogeneous catalysis of the reverse water gas shift reaction CO2+H2→H2O+CO was studied as a means to reduce CO2.  β-diketiminato metal models L'MI ( L' =C3N2H5-; M = first-row TMs) were considered as potential catalysts. The thermodynamics of prototypical reaction pathways were simulated using B3LYP/aug-cc-pVTZ. Results show that middle series metal complexes result in more thermodynamically favorable … more
Date: August 2013
Creator: Liu, Cong
Partner: UNT Libraries
open access

Ab Initio and Density Functional Investigation of the Conformer Manifold of Melatonin and a Proposal for a Simple Dft-based Diagnostic for Nondynamical Correlation

Description: In this work we address two problems in computational chemistry relevant to biomolecular modeling. In the first project, we consider the conformer space of melatonin as a a representative example of “real-life” flexible biomolecules. Geometries for all 52 unique conformers are optimized using spin-component scaled MP2, and then relative energies are obtained at the CCSD (T) level near the complete basis set limit. These are then used to validate a variety of DFT methods with and without empiric… more
Date: August 2013
Creator: Fogueri, Uma
Partner: UNT Libraries
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