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Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry (open access)

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

This article uses the relativistic-pseudopotential correlation consistent approach (rp-ccCA) to determine the enthalpy of formation of 24 first row (3d) transition metal compounds.
Date: May 22, 2015
Creator: Manivasagam, Sindhu; Laury, Marie L. & Wilson, Angela K.
System: The UNT Digital Library
Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes (open access)

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

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: June 17, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
System: The UNT Digital Library
Rate Constant and Branching Fraction for the NH₂ + NO₂ Reaction (open access)

Rate Constant and Branching Fraction for the NH₂ + NO₂ Reaction

Article on rate constant and branching fraction for the NH₂ + NO₂ reaction.
Date: August 22, 2013
Creator: Klippenstein, Stephen J.; Harding, Lawrence B.; Glarborg, Peter; Gao, Yide; Hu, Huanzhen & Marshall, Paul
System: The UNT Digital Library
CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis (open access)

CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.
Date: February 22, 2012
Creator: Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K.
System: The UNT Digital Library
Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction (open access)

Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction

Rate coefficients, k, for the gas-phase reaction of the OH radical with (E)CF3CHCHCF3 ((E)-1,1,1,4,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211−374 K) and bath gas pressures (20−300 Torr; He, N2) using a pulsed laser photolysis−laser-induced fluorescence (PLP−LIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) × 10−13 cm3 molecule−1 s−1 and k1(T) = (6.94 ± 0.80) × 10−13exp[−(496 ± 10)/T] cm 3 molecule−1 s−1, where the uncertainties are 2σ, and the pre-exponential term includes estimated systematic error. Rate coefficients for the OD reaction were also determined over a range of temperatures (262−374 K) at 100 Torr (He). The OD rate coefficients were ∼15% greater than the OH values and showed similar temperature dependent behavior with k2(T) = (7.52 ± 0.44) × 10−13exp[−(476 ± 20)/T] and k2(296 K) = (1.53 ± 0.15) × 10−13 cm3 molecule−1 s−1. The rate coefficients for reaction 1 were also measured using a relative rate technique between 296 and 375 K with k1(296 K) measured to be (1.22 ± 0.1) × 10−13 cm3 molecule−1 s−1, in agreement with the PLP−LIF results. In addition, the 296 K rate coefficient for the O3 +( E)CF3CHCHCF3 reaction …
Date: March 22, 2018
Creator: Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L.; Ravishankara, A. R. & Burkholder, James B. (James Bart), 1954-
System: The UNT Digital Library
C-H Functionalization Reactivity of a Nickel-Imide (open access)

C-H Functionalization Reactivity of a Nickel-Imide

This article discusses C-H functionalization reactivity of a Nickel-Imide.
Date: May 22, 2012
Creator: Wiese, Stefan; McAfee, Jason L.; Pahls, Dale R.; McMullin, Claire L.; Cundari, Thomas R., 1964- & Warren, Timothy H.
System: The UNT Digital Library
A Two-Coordinate Nickel Imido Complex That Effects C-H Amination (open access)

A Two-Coordinate Nickel Imido Complex That Effects C-H Amination

This article discusses a two-coordinate nickel imido complex that effects C-H amination.
Date: December 22, 2010
Creator: Laskowski, Carl A.; Miller, Alexander J.M.; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
System: The UNT Digital Library
Reaction kinetics of the addition of atomic sulfur to nitric oxide (open access)

Reaction kinetics of the addition of atomic sulfur to nitric oxide

Article on reaction kinetics of the addition of atomic sulfur to nitric oxide.
Date: November 22, 2004
Creator: Goumri, Abdellatif; Shao, Diane D. & Marshall, Paul
System: The UNT Digital Library
Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids Using a Temperature-Dependent Linear Solvation Energy Relationship with Parameters Calculated through a Group Contribution Method (open access)

Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids Using a Temperature-Dependent Linear Solvation Energy Relationship with Parameters Calculated through a Group Contribution Method

This article discusses the prediction of partition coefficients of organic compounds in ionic liquids.
Date: August 22, 2011
Creator: Mutelet, Fabrice; Ortega-Villa, Virginia; Moïse, Jean-Charles; Jaubert, Jean-Noël & Acree, William E. (William Eugene)
System: The UNT Digital Library
The reaction of OH with acetone and acetone-d₆ from 298 to 832 K: Rate coefficients and mechanism (open access)

The reaction of OH with acetone and acetone-d₆ from 298 to 832 K: Rate coefficients and mechanism

Article on the reaction of OH with acetone and acetone-d₆ from 298 to 832 K and rate coefficients and mechanism.
Date: November 22, 2003
Creator: Yamada, Takahiro; Taylor, Philip H.; Goumri, Abdellatif & Marshall, Paul
System: The UNT Digital Library
A computational study of the enthalpies of formation of halomethylidynes (open access)

A computational study of the enthalpies of formation of halomethylidynes

Article on a computational study of the enthalpies of formation of halomethylidynes.
Date: January 22, 1999
Creator: Marshall, Paul; Misra, Ashutosh & Schwartz, Martin
System: The UNT Digital Library
Quantitative Structure-Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids (open access)

Quantitative Structure-Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids

Article discussing quantitative structure-property relationship studies on Ostwald solubility and partition coefficients of organic solutes in ionic liquids.
Date: April 22, 2008
Creator: Katritzky, Alan R.; Kuanar, Minati; Stoyanova-Slavova, Iva B.; Slavov, Svetoslav H.; Dobchev, Dimitar A.; Karelson, Mati et al.
System: The UNT Digital Library
Solubility in Binary Solvent Mixtures: Pyrene Dissolved in Alcohol + Acetonitrile Mixtures at 299.2 K (open access)

Solubility in Binary Solvent Mixtures: Pyrene Dissolved in Alcohol + Acetonitrile Mixtures at 299.2 K

Article on solubility in binary solvent mixtures and pyrene dissolved in alcohol + acetonitrile mixtures at 299.2 K.
Date: April 22, 2003
Creator: Monárrez, Cassandra I.; Woo, Jee H.; Taylor, Priscilla G.; Tran, Anh M. & Acree, William E. (William Eugene)
System: The UNT Digital Library
Solubility of Lamotrigine, Diazepam, and Clonazepam in Ethanol + Water Mixtures at 298.15 K (open access)

Solubility of Lamotrigine, Diazepam, and Clonazepam in Ethanol + Water Mixtures at 298.15 K

Article on the solubility of lamotrigine, diazepam, and clonazepam in ethanol + water mixtures at 298.15 K.
Date: December 22, 2008
Creator: Shayanfar, Ali; Fakhree, Mohammad Amin Abolghassemi; Acree, William E. (William Eugene) & Jouyban, Abolghasem
System: The UNT Digital Library
Solubility of Chlordiazepoxide, Diazepam, and Lorazepam in Ethanol + Water Mixtures at 303.2 K (open access)

Solubility of Chlordiazepoxide, Diazepam, and Lorazepam in Ethanol + Water Mixtures at 303.2 K

Article discussing the solubility of chlordiazepoxide, diazepam, and lorazepam in ethanol + water mixtures at 303.2 K.
Date: April 22, 2009
Creator: Jouyban, Abolghasem; Shokri, Javad; Barzegar-Jalali, Mohammad; Hassanzadeh, Davoud; Acree, William E. (William Eugene); Ghafourian, Taravat et al.
System: The UNT Digital Library
Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods (open access)

Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods

This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.
Date: January 22, 1998
Creator: Cundari, Thomas R., 1964-; Saunders, Leah & Sisterhen, Laura L.
System: The UNT Digital Library
Correlation and Prediction of Partition Coefficients from the Gas Phase and from Water to Alkan-1-ols (open access)

Correlation and Prediction of Partition Coefficients from the Gas Phase and from Water to Alkan-1-ols

Article discussing correlation and prediction of partition coefficients from the gas phase and from water to alkan-1-ols.
Date: April 22, 2008
Creator: Abraham, M. H. (Michael H.); Nasezadeh, Asadollah & Acree, William E. (William Eugene)
System: The UNT Digital Library
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2 (open access)

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
System: The UNT Digital Library
Thermochemistry of the Ethyl Radical and the C-H Bond Strength in Ethane (open access)

Thermochemistry of the Ethyl Radical and the C-H Bond Strength in Ethane

Article on the thermochemistry of the ethyl radical and the C-H bond strength in ethane.
Date: May 22, 1999
Creator: Marshall, Paul
System: The UNT Digital Library
Predicting Abraham model solvent coefficients (open access)

Predicting Abraham model solvent coefficients

Article on predicting Abraham model solvent coefficients.
Date: March 22, 2015
Creator: Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Lang, Andrew S. I. D.
System: The UNT Digital Library
Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge (open access)

Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge

Article on the determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge.
Date: March 22, 2015
Creator: Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Lang, Andrew S. I. D.; Beck, Samantha N.; Bulger, David A. et al.
System: The UNT Digital Library
Modeling the Solvatochromic Parameter [E[NT]] of Mixed Solvents with Respect to Solvent Composition and Temperature using the Jouyban-Acree Model (open access)

Modeling the Solvatochromic Parameter [E[NT]] of Mixed Solvents with Respect to Solvent Composition and Temperature using the Jouyban-Acree Model

Article on modeling the solvatochromic parameter [E[NT]] of mixed solvents with respect to solvent composition and temperature using the Jouyban-Acree model.
Date: January 22, 2006
Creator: Jouyban, Abolghasem; Khoubnasabjafari, Maryam & Acree, William E. (William Eugene)
System: The UNT Digital Library
Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) chloride toluene monosolvate (open access)

Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) chloride toluene monosolvate

In the title compound, [PtCl(C₂₇H₃₅N₃)]Cl·C₇H₈, the Ptᴵᴵ atom is coordinated in a pseudo-square-planar fashion by the N atoms of a 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine ligand and a Cl atom.
Date: November 22, 2010
Creator: Batrice, Rami J.; Nesterov, Vladimir N. & Smucker, Bradley W.
System: The UNT Digital Library
Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) tetrafluorido-borate (open access)

Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) tetrafluorido-borate

In the title compound, [PtCl(C₂₇H₃₅N₃)]Cl·C₇H₈, the Ptᴵᴵ atom is coordinated in a pseudo-square-planar coordination, which is typical of Pt-terpyridine complexes.
Date: November 22, 2010
Creator: Batrice, Rami J.; Nesterov, Vladimir N. & Smucker, Bradley W.
System: The UNT Digital Library