Resource Type
Degree Department
Decade
Month
121 Matching Results
Results open in a new window/tab.
Atmospheric chemistry of isopropyl formate and tert-butyl formate
Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.
Date:
June 9, 2010
Creator:
Pimentel, Andre Silva; Tyndall, Geoffrey S. (Geoffrey Stuart) 1955-; Orlando, John J.; Hurley, Michale D.; Wallington, Timothy J.; Sulbaek Andersen, Mads Peter et al.
Object Type:
Article
System:
The UNT Digital Library
An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.
Date:
November 9, 2016
Creator:
Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Haynes, Brian S.; Marshall, Paul et al.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
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.
Object Type:
Article
System:
The UNT Digital Library
The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene
This article examines ground-state S-atoms generated by pulsed laser photolysis of OCS precursor, and monitored by time-resolved resonance fluorescence.
Date:
January 25, 2016
Creator:
Thompson, Kristopher; Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites
Article on a modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites.
Date:
March 11, 2010
Creator:
Uddin, Jamal; Baskes, Michael I.; Srivilliputhur, Srinivasan; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules
This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
Date:
October 14, 2015
Creator:
Wang, Jiaqi; Manivasagam, Sivabalan & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Halogen Bonds: Benchmarks and Theoretical Analysis
This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.
Date:
March 1, 2013
Creator:
Kozuch, Sebastian & Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
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
Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds
This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds.
Date:
August 7, 1997
Creator:
Cundari, Thomas R., 1964- & Raby, Philip D.
Object Type:
Article
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
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
Article discussing the performance of density functional theory for 3d transition metal-containing complexes and the utilization of the correlation consistent basis sets.
Date:
July 2, 2009
Creator:
Tekarli, Sammer M.; Drummond, Michael L.; Williams, T. Gavin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br
Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.
Date:
January 23, 2012
Creator:
Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms
Article on cyclooctatetraenes tetrakis-annelated with α-dithio- or α-diselenocarbonyl groups.
Date:
February 12, 2010
Creator:
Zhou, Xin; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
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
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.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
Date:
April 14, 2015
Creator:
Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)
Article on temperature and pressure dependence of the reaction S + CS (+M) → CS2 (+M).
Date:
January 27, 2015
Creator:
Glarborg, Peter; Marshall, Paul & Troe, Jürgen
Object Type:
Article
System:
The UNT Digital Library
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
Date:
January 22, 2015
Creator:
Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent
This article discusses oxygen atom transfer energetics.
Date:
February 23, 2006
Creator:
Dinescu, Adriana; Whiteley, Clinton; Combs, Rachel R. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study
This article discusses intertrimer and intratrimer metallophilic and excimeric bonding.
Date:
April 8, 2006
Creator:
Grimes, Thomas V.; Omary, Mohammad A.; Dias, H. V. Rasika & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions
Article on reactions of SO₃ with the O/H radical pool under combustion conditions.
Date:
March 9, 2007
Creator:
Hindiyarti, Lusi; Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Quantitative Computational Thermochemistry of Transition Metal Species
This article discusses quantitative computational thermochemistry of transition metal species. The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (±1 kcal mol⁻¹) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species.
Date:
May 15, 2007
Creator:
DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach
Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
Date:
October 3, 2007
Creator:
DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)
Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).
Date:
July 12, 2006
Creator:
Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
This article discusses disproportionation of gold(II) as an atomic ion as well as with chloride and neutral ligands.
Date:
July 13, 2006
Creator:
Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Rabaâ, Hassan & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library