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Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches
Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Date:
October 19, 2009
Creator:
Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules
Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.
Date:
January 19, 2008
Creator:
DeYonker, Nathan J.; Mintz, Benjamin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Benzo[ghi]perylene versus Pyrene as Solute Probes for Polarity Determination of Liquid Organic Salts Used in Chromatography
Article on benzo[ghi]perylene versus pyrene as solute probes for polarity determination of liquid organic salts used in chromatography.
Date:
August 19, 1988
Creator:
Street, Kenneth W.; Acree, William E. (William Eugene); Poole, Colin F. & Shetty, Prabhakara H.
Object Type:
Article
System:
The UNT Digital Library
Buckminsterfullerene, C₆₀: Improved Synthesis, Electron Microscopy, Electron States, Anions and Related Aspects
This article describes the synthesis and characterization of C₆₀, by means of electron microscopy, electron states, cyclic voltammetry and other techniques.
Date:
August 19, 1991
Creator:
Pradeep, T.; D'Souza, Francis; Subbanna, G.N.; Krishnan, V. & Rao, C.N.R.
Object Type:
Article
System:
The UNT Digital Library
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation
This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Date:
January 19, 2002
Creator:
Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
Object Type:
Article
System:
The UNT Digital Library
Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
Article discussing research on cobalt-dinitrogen complexes with weakened N-N bonds.
Date:
June 19, 2009
Creator:
Ding, Keying; Pierpont, Aaron W.; Brennessel, William W.; Lukat-Rodgers, Gudrun; Rodgers, Kenton R.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Comment on "Margules Equations Applied to PAH Solubilities in Alcohol-Water Mixtures"
Article providing comment on "Margules Equations Applied to PAH Solubilities in Alcohol-Water Mixtures," published in 'Environmental Science & Technology," 1997.
Date:
April 19, 1999
Creator:
Jouyban, Abolghasem; Acree, William E. (William Eugene) & Clark, B. J.
Object Type:
Article
System:
The UNT Digital Library
Commentary on "Correlation of solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate versus dielectric constants of water + ethanol mixtures"
This article discusses the finding that Apelblat model equation coefficients are found to give calculated mole fractions that exceed unity for the solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate dissolved in binary aqueous-ethanol solvent mixtures.
Date:
May 19, 2017
Creator:
Acree, William E. (William Eugene) & Yang, Chunhui
Object Type:
Article
System:
The UNT Digital Library
Comments on "Thermophysical Properties of para-Anisaldehyde (1) + Chlorobenzene (2) at Temperatures of (303.15, 313.15, and 323.15) K and a Pressure of 0.1 MPa" (Baskaran, R.; Kubendran, T. R. J. Chem. Eng. Data 2008, 53, 978-982)
Comments regarding the article, "Thermochemical properties of para-anisaldehyde (1) + chlorobenzene (2) at temperatures of (303.15, 313.15, and 323.15) K and a pressure of 0.1 MPa," published in 2008 in the Journal of Chemical and Engineering Data.
Date:
July 19, 2008
Creator:
Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds
Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.
Date:
November 19, 2019
Creator:
Zhou, Christopher X. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Conductor Structures Including Penetrable Materials
Patent relating to conductors used in electronic components and related fabrication methods, and more particularly to metal conductors for use in electronic components created by deposition of metals and related fabrication methods.
Date:
February 24, 2004
Creator:
Kelber, Jeffry A.; Lei, Jipu; Magtoto, Noel P. & Rudenja, Sergei
Object Type:
Patent
System:
The UNT Digital Library
Descriptors for Pentane-2,4-dione and Its Derivatives
This article uses equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives.
Date:
August 19, 2017
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Experimental Artifacts and Determination of Accurate Py Values
Article on experimental artifacts and determination of accurate Py values.
Date:
May 19, 1986
Creator:
Street, Kenneth W. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects
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.
Object Type:
Article
System:
The UNT Digital Library
Gas-Phase Chemistry of 1,1,2,3,3,4,4-Heptafluorobut-1-ene Initiated by Chlorine Atoms
This article uses the relative rate method to determine the rate constant for the reaction of heptafluorobut-1-ene (CF₂=CFCF₂CF₂H) with chlorine atoms in air.
Date:
December 29, 2021
Creator:
Sapkota, Ramesh & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
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
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-
Object Type:
Article
System:
The UNT Digital Library
Installation of synergistic binding sites onto porous organic polymers for efficient removal of perfluorooctanoic acid
Article reports a strategy to construct highly efficient perfluorooctanoic acid (PFOA) adsorbents by installing synergistic electrostatic/hydrophobic sites onto porous organic polymers (POPs).
Date:
April 19, 2022
Creator:
Liu, Xiongli; Zhu, Changjia; Yin, Jun; Li, Jixin; Zhang, Zhiyuan; Li, Jinli et al.
Object Type:
Article
System:
The UNT Digital Library
An Investigation of the Gas-Phase Reaction of Atomic Bromine with Disilane: Implications for the Si2H5-H Bond Strength
Article on an investigation of the gas-phase reaction of atomic bromine with disilane and implications for the Si2H5-H bond strength.
Date:
March 19, 1993
Creator:
Goumri, Abdellatif; Yuan, W. J.; Ding, Luying & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds
This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.
Date:
July 19, 2011
Creator:
Dugan, Thomas R.; Sun, Xianru; Rybak-Akimova, Elena V.; Olatunji-Ojo, Olayinka; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type:
Article
System:
The UNT Digital Library
Molecular Simulation Strategies for Understanding the Degradation Mechanisms of Acrylic Polymers
Article describes how acrylic polymers, commonly used in paints, can degrade over time by several different chemical and physical mechanisms, depending on structure and exposure conditions. In this work, the authors studied the effects of different degradation mechanisms and agents on properties of acrylic polymers found in artists’ acrylic paints for the first time using atomistic molecular dynamics simulations.
Date:
April 19, 2023
Creator:
Iscen, Aysenur; Forero-Martinez, Nancy C.; Valsson, Omar & Kremer, Kurt
Object Type:
Article
System:
The UNT Digital Library
A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺
This article studies neodymium monofluoride dictation as a model of the Nd-F bond in NDFₓ.
Date:
May 10, 2013
Creator:
Schoendorff, George; South, Christopher & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Novel Metal Hydroxide Derivatives Containing Chemically Bound Organophosphorus or Polyphosphate Species as Flame Retardants
Patent relating to novel metal hydroxide derivatives containing chemically bound organophosphorus or polyphosphate species as flame retardants.
Date:
March 29, 2006
Creator:
Braterman, Paul S.; D'Souza, Nandika & Dharia, Amit
Object Type:
Patent
System:
The UNT Digital Library
Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory
This article discusses performance of the correlation consistent composite approach for transition states.
Date:
October 19, 2007
Creator:
Grimes, Thomas V.; Wilson, Angela K.; DeYonker, Nathan J. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Petroleum Oil Analysis Using Liquid Nitrogen Cold Stage - Laser Ablation - ICP Mass Spectrometry
Patent relating to petroleum oil analysis using liquid nitrogen cold stage laser ablation ICP mass spectrometry.
Date:
November 2, 2011
Creator:
Verbeck, Guido F. & Hoffman, William D.
Object Type:
Patent
System:
The UNT Digital Library