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Kinetic studies and computational modeling of atomic chlorine reactions in the gas phase.

Description: The gas phase reactions of atomic chlorine with hydrogen sulfide, ammonia, benzene, and ethylene are investigated using the laser flash photolysis / resonance fluorescence experimental technique. In addition, the kinetics of the reverse processes for the latter two elementary reactions are also studied experimentally. The absolute rate constants for these processes are measured over a wide range of conditions, and the results offer new accurate information about the reactivity and thermochemi… more
Date: August 2009
Creator: Alecu, Ionut M.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4

Description: Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.
Date: August 18, 2009
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds

Description: This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.
Date: August 19, 2009
Creator: Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects

Description: Article on experimental evidence for heavy-atom tunneling in the ring-opening of cyclopropylcarbinyl radical from intramolecular 12C/13C kinetic isotope effects.
Date: August 19, 2010
Creator: Gonzalez-James, Ollie M.; Zhang, Xue; Datta, Ayan; Hrovat, David A.; Singleton, Daniel A. & Borden, Weston T.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure

Description: Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.
Date: August 29, 2016
Creator: Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Hashemi, Hamid; Alzueta, María U.; Gao, Yide; Marshall, Paul et al.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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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
open access

Oxidation of methylamine

Description: Article describes how a detailed chemical kinetic model for oxidation of methylamine has been developed, based on theoretical work and a critical evaluation of data from the literature. The mechanism was validated against experimental results from batch reactors, flow reactors, shock tubes, and premixed flames. This is the accepted manuscript version of the published article.
Date: August 5, 2020
Creator: Glarborg, Peter; Andreasen, Charlotte S.; Hashemi, Hamid; Qian, Rachel & Marshall, Paul
Item Type: Refine your search to only Article
Partner: UNT College of Science
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